Chemical Components in the PDB

pdbe.org/chem
spacer

E55 : Summary

Code

E55

One-letter code

X

Molecule name

3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPHONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE

Synonyms

E5564
ERITORAN

Systematic names

ProgramVersionName
ACDLabs 10.04 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11Z)-octadec-11-enoylamino]-4-O-phosphono-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxy-oxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate

Formula

C66 H126 N2 O19 P2

Formal charge

0

Molecular weight

1313.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1OC(C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCCCCCCCCCC)COC2OC(COC)C(OP(=O)(O)O)C(OCCC(OC)CCCCCCC)C2NC(=O)CCCCCCCCC\C=C/CCCCCC)(O)O
SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](COC)[CH](O[P](O)(O)=O)[CH](OCC[CH](CCCCCCC)OC)[CH]2NC(=O)CCCCCCCCCC=CCCCCCC)[CH](O)[CH]1OCCCCCCCCCC)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](O[P](O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC\C=C/CCCCCC)O)OCCCCCCCCCC

IUPAC InChI

InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1

IUPAC InChI key

BPSMYQFMCXXNPC-MFCPCZTFSA-N
E55

wwPDB Information

Atom count

215 (89 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-01

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned



E55 : Atoms of Molecule

Total Number of Atoms: 215
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 1.03 2.102 0.109
2 C2 C C2 R N N 0 1.796 3.34 -0.364
3 C3 C C3 R N N 0 1.032 4.597 0.061
4 C4 C C4 S N N 0 -0.387 4.537 -0.513
5 C5 C C5 R N N 0 -1.069 3.253 -0.034
6 C6 C C6 N N N 0 -2.466 3.156 -0.651
7 CAA C CAA N N N 0 7.688 -15.994 0.352
8 CAB C CAB N N N 0 18.84 -3.534 -3.117
9 CAC C CAC N N N 0 4.633 17.758 0.728
10 CAD C CAD N N N 0 -14.331 -10.767 -1.346
11 CAE C CAE N N N 0 -7.513 6.475 -0.458
12 CAF C CAF N N N 0 -11.349 -2.445 -2.491
13 CAQ C CAQ N N N 0 7.238 -8.998 2.951
14 CAR C CAR N N N 0 7.005 -7.82 2.428
15 CAS C CAS N N N 0 6.734 -14.871 0.76
16 CAT C CAT N N N 0 17.375 -3.38 -3.532
17 CAU C CAU N N N 0 3.878 16.586 1.357
18 CAV C CAV N N N 0 -13.913 -9.431 -1.963
19 CAW C CAW N N N 0 6.441 -10.195 2.497
20 CAX C CAX N N N 0 5.835 -7.626 1.497
21 CAY C CAY N N N 0 7.542 -13.656 1.22
22 CAZ C CAZ N N N 0 16.649 -2.489 -2.522
23 CBA C CBA N N N 0 4.049 15.342 0.482
24 CBB C CBB N N N 0 -12.925 -8.726 -1.031
25 CBC C CBC N N N 0 7.396 -11.318 2.089
26 CBD C CBD N N N 0 4.989 -6.447 1.982
27 CBE C CBE N N N 0 6.587 -12.533 1.628
28 CBF C CBF N N N 0 15.185 -2.335 -2.937
29 CBG C CBG N N N 0 3.294 14.169 1.112
30 CBH C CBH N N N 0 -12.507 -7.39 -1.649
31 CBI C CBI N N N 0 3.801 -6.25 1.038
32 CBJ C CBJ N N N 0 14.459 -1.444 -1.927
33 CBK C CBK N N N 0 3.465 12.925 0.237
34 CBL C CBL N N N 0 2.955 -5.071 1.522
35 CBM C CBM N N N 0 12.995 -1.29 -2.342
36 CBN C CBN N N N 0 2.71 11.752 0.867
37 CBO C CBO N N N 0 1.767 -4.873 0.578
38 CBP C CBP N N N 0 12.269 -0.4 -1.332
39 CBQ C CBQ N N N 0 2.881 10.508 -0.0080
40 CBR C CBR N N N 0 10.805 -0.245 -1.747
41 CBS C CBS N N N 0 0.921 -3.694 1.062
42 CBT C CBT N N N 0 2.126 9.335 0.622
43 CBU C CBU N N N 0 10.079 0.645 -0.737
44 CBV C CBV N N N 0 -0.267 -3.497 0.118
45 CBW C CBW N N N 0 -11.519 -6.684 -0.717
46 CBX C CBX N N N 0 2.296 8.091 -0.253
47 CBY C CBY N N N 0 8.615 0.799 -1.152
48 CBZ C CBZ N N N 0 -1.113 -2.318 0.602
49 CCA C CCA N N N 0 -11.101 -5.348 -1.335
50 CCB C CCB N N N 0 1.542 6.918 0.377
51 CCC C CCC N N N 0 -8.052 -1.425 -0.855
52 CCD C CCD N N N 0 7.889 1.69 -0.142
53 CCE C CCE N N N 0 -2.3 -2.121 -0.342
54 CCF C CCF N N N 0 -10.113 -4.643 -0.403
55 CCG C CCG N N N 0 -8.599 -2.671 -0.156
56 CCH C CCH N N N 0 5.51 2.677 0.284
57 CCI C CCI N N N 0 -7.412 4.091 -0.235
58 CCV C CCV N N N 0 6.446 1.842 -0.551
59 CCW C CCW N N N 0 -3.134 -0.96 0.135
60 CCX C CCX N N N 0 4.138 2.666 -0.338
61 CCY C CCY R N N 0 -9.656 -3.331 -1.044
62 CDB C CDB R N N 0 -6.634 2.86 -0.706
63 CDC C CDC R N N 0 -4.467 1.837 -0.627
64 CDE C CDE R N N 0 -5.05 0.53 -0.083
65 CDH C CDH R N N 0 -6.487 0.371 -0.589
66 CDI C CDI S N N 0 -7.305 1.595 -0.164
67 H1 H H1 N N N 0 1.547 1.204 -0.228
68 H2 H H2 N N N 0 1.888 3.318 -1.45
69 H3 H H3 N N N 0 0.985 4.645 1.149
70 H4 H H4 N N N 0 -0.34 4.54 -1.602
71 H5 H H5 N N N 0 -1.152 3.269 1.053
72 H61 H 1H6 N N N 0 -3.029 4.06 -0.419
73 H62 H 2H6 N N N 0 -2.379 3.05 -1.732
74 HAA1 H 1HAA N N N 0 8.308 -16.272 1.205
75 HAA2 H 2HAA N N N 0 7.112 -16.86 0.023
76 HAA3 H 3HAA N N N 0 8.326 -15.652 -0.463
77 HAB1 H 1HAB N N N 0 19.315 -2.553 -3.09
78 HAB2 H 2HAB N N N 0 18.891 -3.99 -2.128
79 HAB3 H 3HAB N N N 0 19.357 -4.169 -3.837
80 HAC1 H 1HAC N N N 0 5.691 17.51 0.651
81 HAC2 H 2HAC N N N 0 4.233 17.956 -0.267
82 HAC3 H 3HAC N N N 0 4.511 18.645 1.35
83 HAD1 H 1HAD N N N 0 -13.451 -11.395 -1.207
84 HAD2 H 2HAD N N N 0 -14.805 -10.589 -0.38
85 HAD3 H 3HAD N N N 0 -15.035 -11.269 -2.009
86 HAE1 H 1HAE N N N 0 -8.56 6.428 -0.756
87 HAE2 H 2HAE N N N 0 -7.448 6.604 0.622
88 HAE3 H 3HAE N N N 0 -7.031 7.318 -0.954
89 HAF1 H 1HAF N N N 0 -10.576 -2.213 -3.225
90 HAF2 H 2HAF N N N 0 -11.773 -3.425 -2.709
91 HAF3 H 3HAF N N N 0 -12.134 -1.69 -2.539
92 HAM H HAM N N N 0 0.915 0.361 4.566
93 HAN H HAN N N N 0 -1.278 0.486 2.299
94 HAO H HAO N N N 0 -12.089 1.454 -0.202
95 HAP H HAP N N N 0 -9.927 -0.693 0.623
96 HAQ H HAQ N N N 0 8.0 -9.113 3.707
97 HAR H HAR N N N 0 7.652 -6.988 2.663
98 HAS1 H 1HAS N N N 0 6.096 -15.213 1.575
99 HAS2 H 2HAS N N N 0 6.114 -14.593 -0.093
100 HAT1 H 1HAT N N N 0 17.324 -2.924 -4.521
101 HAT2 H 2HAT N N N 0 16.9 -4.361 -3.559
102 HAU1 H 1HAU N N N 0 2.82 16.833 1.433
103 HAU2 H 2HAU N N N 0 4.278 16.388 2.351
104 HAV1 H 1HAV N N N 0 -14.793 -8.803 -2.101
105 HAV2 H 2HAV N N N 0 -13.439 -9.609 -2.928
106 HAW1 H 1HAW N N N 0 5.804 -10.537 3.312
107 HAW2 H 2HAW N N N 0 5.822 -9.917 1.644
108 HAX1 H 1HAX N N N 0 5.226 -8.53 1.486
109 HAX2 H 2HAX N N N 0 6.201 -7.421 0.491
110 HAY1 H 1HAY N N N 0 8.179 -13.314 0.405
111 HAY2 H 2HAY N N N 0 8.161 -13.934 2.073
112 HAZ1 H 1HAZ N N N 0 16.701 -2.945 -1.533
113 HAZ2 H 2HAZ N N N 0 17.125 -1.509 -2.495
114 HBA1 H 1HBA N N N 0 5.107 15.093 0.406
115 HBA2 H 2HBA N N N 0 3.649 15.539 -0.512
116 HBB1 H 1HBB N N N 0 -12.045 -9.353 -0.893
117 HBB2 H 2HBB N N N 0 -13.399 -8.547 -0.067
118 HBC1 H 1HBC N N N 0 8.033 -10.976 1.274
119 HBC2 H 2HBC N N N 0 8.015 -11.596 2.942
120 HBD1 H 1HBD N N N 0 5.598 -5.543 1.993
121 HBD2 H 2HBD N N N 0 4.623 -6.651 2.988
122 HBE1 H 1HBE N N N 0 5.95 -12.875 2.443
123 HBE2 H 2HBE N N N 0 5.968 -12.255 0.775
124 HBF1 H 1HBF N N N 0 15.134 -1.879 -3.926
125 HBF2 H 2HBF N N N 0 14.71 -3.316 -2.964
126 HBG1 H 1HBG N N N 0 2.236 14.417 1.188
127 HBG2 H 2HBG N N N 0 3.694 13.971 2.106
128 HBH1 H 1HBH N N N 0 -13.387 -6.762 -1.787
129 HBH2 H 2HBH N N N 0 -12.033 -7.568 -2.614
130 HBI1 H 1HBI N N N 0 3.192 -7.154 1.026
131 HBI2 H 2HBI N N N 0 4.167 -6.045 0.031
132 HBJ1 H 1HBJ N N N 0 14.51 -1.9 -0.938
133 HBJ2 H 2HBJ N N N 0 14.934 -0.464 -1.9
134 HBK1 H 1HBK N N N 0 4.523 12.677 0.161
135 HBK2 H 2HBK N N N 0 3.065 13.122 -0.757
136 HBL1 H 1HBL N N N 0 3.564 -4.167 1.533
137 HBL2 H 2HBL N N N 0 2.589 -5.275 2.528
138 HBM1 H 1HBM N N N 0 12.944 -0.834 -3.331
139 HBM2 H 2HBM N N N 0 12.52 -2.271 -2.369
140 HBN1 H 1HBN N N N 0 1.651 12.0 0.943
141 HBN2 H 2HBN N N N 0 3.11 11.554 1.861
142 HBO1 H 1HBO N N N 0 1.158 -5.777 0.566
143 HBO2 H 2HBO N N N 0 2.133 -4.669 -0.428
144 HBP1 H 1HBP N N N 0 12.32 -0.855 -0.343
145 HBP2 H 2HBP N N N 0 12.744 0.581 -1.305
146 HBQ1 H 1HBQ N N N 0 3.939 10.26 -0.084
147 HBQ2 H 2HBQ N N N 0 2.481 10.705 -1.002
148 HBR1 H 1HBR N N N 0 10.754 0.211 -2.736
149 HBR2 H 2HBR N N N 0 10.33 -1.226 -1.774
150 HBS1 H 1HBS N N N 0 1.53 -2.79 1.074
151 HBS2 H 2HBS N N N 0 0.555 -3.899 2.068
152 HBT1 H 1HBT N N N 0 1.067 9.583 0.698
153 HBT2 H 2HBT N N N 0 2.526 9.137 1.616
154 HBU1 H 1HBU N N N 0 10.13 0.189 0.252
155 HBU2 H 2HBU N N N 0 10.554 1.626 -0.71
156 HBV1 H 1HBV N N N 0 -0.876 -4.401 0.106
157 HBV2 H 2HBV N N N 0 0.099 -3.293 -0.888
158 HBW1 H 1HBW N N N 0 -10.639 -7.312 -0.579
159 HBW2 H 2HBW N N N 0 -11.993 -6.506 0.248
160 HBX1 H 1HBX N N N 0 3.355 7.843 -0.329
161 HBX2 H 2HBX N N N 0 1.897 8.288 -1.247
162 HBY1 H 1HBY N N N 0 8.564 1.255 -2.141
163 HBY2 H 2HBY N N N 0 8.139 -0.181 -1.179
164 HBZ1 H 1HBZ N N N 0 -0.504 -1.414 0.614
165 HBZ2 H 2HBZ N N N 0 -1.479 -2.523 1.608
166 HCA1 H 1HCA N N N 0 -11.981 -4.721 -1.473
167 HCA2 H 2HCA N N N 0 -10.627 -5.527 -2.3
168 HCB1 H 1HCB N N N 0 0.483 7.166 0.453
169 HCB2 H 2HCB N N N 0 1.942 6.721 1.371
170 HCC1 H 1HCC N N N 0 -8.866 -0.722 -1.033
171 HCC2 H 2HCC N N N 0 -7.602 -1.709 -1.806
172 HCD1 H 1HCD N N N 0 7.94 1.234 0.847
173 HCD2 H 2HCD N N N 0 8.364 2.671 -0.115
174 HCE1 H 1HCE N N N 0 -2.91 -3.025 -0.354
175 HCE2 H 2HCE N N N 0 -1.935 -1.917 -1.348
176 HCF1 H 1HCF N N N 0 -9.249 -5.286 -0.237
177 HCF2 H 2HCF N N N 0 -10.599 -4.433 0.549
178 HCG1 H 1HCG N N N 0 -7.785 -3.374 0.022
179 HCG2 H 2HCG N N N 0 -9.048 -2.387 0.795
180 HCH1 H 1HCH N N N 0 5.456 2.265 1.291
181 HCH2 H 2HCH N N N 0 5.88 3.702 0.329
182 HCI1 H 1HCI N N N 0 -8.457 3.994 -0.529
183 HCI2 H 2HCI N N N 0 -7.345 4.17 0.85
184 HCK H HCK N N N 0 -4.499 -1.087 -1.344
185 HCY H HCY N N N 0 -9.231 -3.535 -2.026
186 HDB H HDB N N N 0 -6.627 2.829 -1.796
187 HDC H HDC N N N 0 -4.431 1.792 -1.716
188 HDE H HDE N N N 0 -5.049 0.557 1.007
189 HDH H HDH N N N 0 -6.484 0.294 -1.676
190 HDI H HDI N N N 0 -7.35 1.644 0.924
191 HN2 H HN2 N N N 0 3.289 3.85 1.056
192 HO4 H HO4 N N N 0 -2.043 5.697 -0.388
193 N2 N N2 N N N 0 3.131 3.351 0.24
194 NCK N NCK N N N 0 -4.24 -0.599 -0.546
195 O1 O O1 N N N 0 0.957 2.103 1.536
196 O3 O O3 N N N 0 1.701 5.756 -0.44
197 O4 O O4 N N N 0 -1.133 5.67 -0.062
198 O5 O O5 N N N 0 -0.291 2.124 -0.435
199 O6 O O6 N N N 0 -3.146 2.02 -0.114
200 OAG O OAG N N N 0 6.041 1.294 -1.548
201 OAH O OAH N N N 0 -2.81 -0.35 1.132
202 OAI O OAI N N N 0 3.939 2.042 -1.358
203 OAJ O OAJ N N N 0 2.04 -0.113 2.069
204 OAK O OAK N N N 0 -9.953 2.651 1.115
205 OAM O OAM N N N 0 0.95 1.127 3.977
206 OAN O OAN N N N 0 -0.482 -0.024 2.097
207 OAO O OAO N N N 0 -11.257 1.471 -0.696
208 OAP O OAP N N N 0 -9.934 0.127 1.136
209 OCM O OCM N N N 0 -6.856 5.263 -0.834
210 OCN O OCN N N N 0 -10.776 -2.454 -1.182
211 OCP O OCP N N N 0 -7.064 -0.809 -0.026
212 OCR O OCR N N N 0 -5.292 2.931 -0.222
213 OCU O OCU N N N 0 -8.628 1.492 -0.693
214 PDJ P PDJ N N N 0 0.891 0.754 2.412
215 PDK P PDK N N N 0 -9.943 1.461 0.235



E55 : Chemical Bonds

Total Number of Bonds: 216
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAT C C sing 1.53 N N
2 CAB HAB1 C H sing 1.09 N N
3 CAB HAB2 C H sing 1.09 N N
4 CAB HAB3 C H sing 1.09 N N
5 CAT CAZ C C sing 1.53 N N
6 CAT HAT1 C H sing 1.09 N N
7 CAT HAT2 C H sing 1.09 N N
8 CAZ CBF C C sing 1.53 N N
9 CAZ HAZ1 C H sing 1.09 N N
10 CAZ HAZ2 C H sing 1.09 N N
11 CBF CBJ C C sing 1.53 N N
12 CBF HBF1 C H sing 1.09 N N
13 CBF HBF2 C H sing 1.09 N N
14 CBJ CBM C C sing 1.53 N N
15 CBJ HBJ1 C H sing 1.09 N N
16 CBJ HBJ2 C H sing 1.09 N N
17 CBM CBP C C sing 1.53 N N
18 CBM HBM1 C H sing 1.09 N N
19 CBM HBM2 C H sing 1.09 N N
20 CBP CBR C C sing 1.53 N N
21 CBP HBP1 C H sing 1.09 N N
22 CBP HBP2 C H sing 1.09 N N
23 CBR CBU C C sing 1.53 N N
24 CBR HBR1 C H sing 1.09 N N
25 CBR HBR2 C H sing 1.09 N N
26 CBU CBY C C sing 1.53 N N
27 CBU HBU1 C H sing 1.09 N N
28 CBU HBU2 C H sing 1.09 N N
29 CBY CCD C C sing 1.53 N N
30 CBY HBY1 C H sing 1.09 N N
31 CBY HBY2 C H sing 1.09 N N
32 CCD CCV C C sing 1.51 N N
33 CCD HCD1 C H sing 1.09 N N
34 CCD HCD2 C H sing 1.09 N N
35 CCV CCH C C sing 1.51 N N
36 CCV OAG C O doub 1.21 N N
37 CCH CCX C C sing 1.51 N N
38 CCH HCH1 C H sing 1.09 N N
39 CCH HCH2 C H sing 1.09 N N
40 CCX N2 C N sing 1.35 N N
41 CCX OAI C O doub 1.21 N N
42 N2 C2 N C sing 1.47 N N
43 N2 HN2 N H sing 0.97 N N
44 C2 C1 C C sing 1.53 N N
45 C2 C3 C C sing 1.53 N N
46 C2 H2 C H sing 1.09 N N
47 C3 O3 C O sing 1.43 N N
48 C3 C4 C C sing 1.53 N N
49 C3 H3 C H sing 1.09 N N
50 C4 C5 C C sing 1.53 N N
51 C4 O4 C O sing 1.43 N N
52 C4 H4 C H sing 1.09 N N
53 O4 HO4 O H sing 0.97 N N
54 O3 CCB O C sing 1.43 N N
55 CCB CBX C C sing 1.53 N N
56 CCB HCB1 C H sing 1.09 N N
57 CCB HCB2 C H sing 1.09 N N
58 CBX CBT C C sing 1.53 N N
59 CBX HBX1 C H sing 1.09 N N
60 CBX HBX2 C H sing 1.09 N N
61 CBT CBQ C C sing 1.53 N N
62 CBT HBT1 C H sing 1.09 N N
63 CBT HBT2 C H sing 1.09 N N
64 CBQ CBN C C sing 1.53 N N
65 CBQ HBQ1 C H sing 1.09 N N
66 CBQ HBQ2 C H sing 1.09 N N
67 CBN CBK C C sing 1.53 N N
68 CBN HBN1 C H sing 1.09 N N
69 CBN HBN2 C H sing 1.09 N N
70 CBK CBG C C sing 1.53 N N
71 CBK HBK1 C H sing 1.09 N N
72 CBK HBK2 C H sing 1.09 N N
73 CBG CBA C C sing 1.53 N N
74 CBG HBG1 C H sing 1.09 N N
75 CBG HBG2 C H sing 1.09 N N
76 CBA CAU C C sing 1.53 N N
77 CBA HBA1 C H sing 1.09 N N
78 CBA HBA2 C H sing 1.09 N N
79 CAU CAC C C sing 1.53 N N
80 CAU HAU1 C H sing 1.09 N N
81 CAU HAU2 C H sing 1.09 N N
82 CAC HAC1 C H sing 1.09 N N
83 CAC HAC2 C H sing 1.09 N N
84 CAC HAC3 C H sing 1.09 N N
85 C1 O5 C O sing 1.43 N N
86 C1 O1 C O sing 1.43 N N
87 C1 H1 C H sing 1.09 N N
88 O1 PDJ O P sing 1.61 N N
89 PDJ OAM P O sing 1.61 N N
90 PDJ OAN P O sing 1.61 N N
91 PDJ OAJ P O doub 1.48 N N
92 OAM HAM O H sing 0.97 N N
93 OAN HAN O H sing 0.97 N N
94 O5 C5 O C sing 1.43 N N
95 C5 C6 C C sing 1.53 N N
96 C5 H5 C H sing 1.09 N N
97 C6 O6 C O sing 1.43 N N
98 C6 H61 C H sing 1.09 N N
99 C6 H62 C H sing 1.09 N N
100 O6 CDC O C sing 1.43 N N
101 CDC CDE C C sing 1.53 N N
102 CDC OCR C O sing 1.43 N N
103 CDC HDC C H sing 1.09 N N
104 OCR CDB O C sing 1.43 N N
105 CDB CCI C C sing 1.53 N N
106 CDB CDI C C sing 1.53 N N
107 CDB HDB C H sing 1.09 N N
108 CCI OCM C O sing 1.43 N N
109 CCI HCI1 C H sing 1.09 N N
110 CCI HCI2 C H sing 1.09 N N
111 OCM CAE O C sing 1.43 N N
112 CAE HAE1 C H sing 1.09 N N
113 CAE HAE2 C H sing 1.09 N N
114 CAE HAE3 C H sing 1.09 N N
115 CDI OCU C O sing 1.43 N N
116 CDI CDH C C sing 1.53 N N
117 CDI HDI C H sing 1.09 N N
118 OCU PDK O P sing 1.61 N N
119 PDK OAO P O sing 1.61 N N
120 PDK OAP P O sing 1.61 N N
121 PDK OAK P O doub 1.48 N N
122 OAO HAO O H sing 0.97 N N
123 OAP HAP O H sing 0.97 N N
124 CDH CDE C C sing 1.53 N N
125 CDH OCP C O sing 1.43 N N
126 CDH HDH C H sing 1.09 N N
127 OCP CCC O C sing 1.43 N N
128 CCC CCG C C sing 1.53 N N
129 CCC HCC1 C H sing 1.09 N N
130 CCC HCC2 C H sing 1.09 N N
131 CCG CCY C C sing 1.53 N N
132 CCG HCG1 C H sing 1.09 N N
133 CCG HCG2 C H sing 1.09 N N
134 CCY CCF C C sing 1.53 N N
135 CCY OCN C O sing 1.43 N N
136 CCY HCY C H sing 1.09 N N
137 OCN CAF O C sing 1.43 N N
138 CAF HAF1 C H sing 1.09 N N
139 CAF HAF2 C H sing 1.09 N N
140 CAF HAF3 C H sing 1.09 N N
141 CCF CCA C C sing 1.53 N N
142 CCF HCF1 C H sing 1.09 N N
143 CCF HCF2 C H sing 1.09 N N
144 CCA CBW C C sing 1.53 N N
145 CCA HCA1 C H sing 1.09 N N
146 CCA HCA2 C H sing 1.09 N N
147 CBW CBH C C sing 1.53 N N
148 CBW HBW1 C H sing 1.09 N N
149 CBW HBW2 C H sing 1.09 N N
150 CBH CBB C C sing 1.53 N N
151 CBH HBH1 C H sing 1.09 N N
152 CBH HBH2 C H sing 1.09 N N
153 CBB CAV C C sing 1.53 N N
154 CBB HBB1 C H sing 1.09 N N
155 CBB HBB2 C H sing 1.09 N N
156 CAV CAD C C sing 1.53 N N
157 CAV HAV1 C H sing 1.09 N N
158 CAV HAV2 C H sing 1.09 N N
159 CAD HAD1 C H sing 1.09 N N
160 CAD HAD2 C H sing 1.09 N N
161 CAD HAD3 C H sing 1.09 N N
162 CDE NCK C N sing 1.46 N N
163 CDE HDE C H sing 1.09 N N
164 NCK CCW N C sing 1.35 N N
165 NCK HCK N H sing 0.97 N N
166 CCW CCE C C sing 1.51 N N
167 CCW OAH C O doub 1.21 N N
168 CCE CBZ C C sing 1.53 N N
169 CCE HCE1 C H sing 1.09 N N
170 CCE HCE2 C H sing 1.09 N N
171 CBZ CBV C C sing 1.53 N N
172 CBZ HBZ1 C H sing 1.09 N N
173 CBZ HBZ2 C H sing 1.09 N N
174 CBV CBS C C sing 1.53 N N
175 CBV HBV1 C H sing 1.09 N N
176 CBV HBV2 C H sing 1.09 N N
177 CBS CBO C C sing 1.53 N N
178 CBS HBS1 C H sing 1.09 N N
179 CBS HBS2 C H sing 1.09 N N
180 CBO CBL C C sing 1.53 N N
181 CBO HBO1 C H sing 1.09 N N
182 CBO HBO2 C H sing 1.09 N N
183 CBL CBI C C sing 1.53 N N
184 CBL HBL1 C H sing 1.09 N N
185 CBL HBL2 C H sing 1.09 N N
186 CBI CBD C C sing 1.53 N N
187 CBI HBI1 C H sing 1.09 N N
188 CBI HBI2 C H sing 1.09 N N
189 CBD CAX C C sing 1.53 N N
190 CBD HBD1 C H sing 1.09 N N
191 CBD HBD2 C H sing 1.09 N N
192 CAX CAR C C sing 1.51 N N
193 CAX HAX1 C H sing 1.09 N N
194 CAX HAX2 C H sing 1.09 N N
195 CAR CAQ C C doub 1.31 Z N
196 CAR HAR C H sing 1.08 N N
197 CAQ CAW C C sing 1.51 N N
198 CAQ HAQ C H sing 1.08 N N
199 CAW CBC C C sing 1.53 N N
200 CAW HAW1 C H sing 1.09 N N
201 CAW HAW2 C H sing 1.09 N N
202 CBC CBE C C sing 1.53 N N
203 CBC HBC1 C H sing 1.09 N N
204 CBC HBC2 C H sing 1.09 N N
205 CBE CAY C C sing 1.53 N N
206 CBE HBE1 C H sing 1.09 N N
207 CBE HBE2 C H sing 1.09 N N
208 CAY CAS C C sing 1.53 N N
209 CAY HAY1 C H sing 1.09 N N
210 CAY HAY2 C H sing 1.09 N N
211 CAS CAA C C sing 1.53 N N
212 CAS HAS1 C H sing 1.09 N N
213 CAS HAS2 C H sing 1.09 N N
214 CAA HAA1 C H sing 1.09 N N
215 CAA HAA2 C H sing 1.09 N N
216 CAA HAA3 C H sing 1.09 N N



E55 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
E55 2z65 Open in New Window Bound ligand 2 1
E55 3ula Open in New Window Bound ligand 2 1