Chemical Components in the PDB

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0O6 : Summary

Code

0O6

One-letter code

X

Molecule name

(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide]

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] (non-preferred name)
OpenEye OEToolkits 1.7.6 (3S,6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]carbonylamino]-phenyl-methyl]-1,2,3-triazol-1-yl]butyl]phenyl]butyl]-1,2,3-triazol-4-yl]-phenyl-methyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

Formula

C64 H88 N14 O8

Formal charge

0

Molecular weight

1181.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C9N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(CO)C9NC(=O)C(NC)CC
SMILES CACTVS 3.370 CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH]8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
SMILES OpenEye OEToolkits 1.7.6 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)NC
Canonical SMILES CACTVS 3.370 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC

IUPAC InChI

InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1

IUPAC InChI key

XKEIDWZKJDOBEL-OKDMWEIPSA-N
0O6

wwPDB Information

Atom count

174 (86 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-29

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned



0O6 : Atoms of Molecule

Total Number of Atoms: 174
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 16.493 2.362 -0.628
2 N N N N N N 0 18.137 1.278 -2.051
3 O O O N N N 0 17.036 1.769 0.28
4 CA C CA S N N 0 16.991 2.197 -2.04
5 CB C CB N N N 0 15.871 1.625 -2.912
6 CAA C CAA N N N 0 15.372 0.312 -2.306
7 CAB C CAB N N N 0 -15.231 0.346 2.313
8 CAC C CAC N N N 0 18.961 1.479 -3.251
9 CAD C CAD N N N 0 -18.912 1.562 3.302
10 OAF O OAF N N N 0 -17.014 1.75 -0.209
11 OAG O OAG N N N 0 12.476 0.198 -0.271
12 OAH O OAH N N N 0 -12.495 0.2 0.245
13 OAI O OAI N N N 0 14.466 1.142 1.671
14 OAJ O OAJ N N N 0 -14.48 1.144 -1.712
15 OAK O OAK N N N 0 14.877 6.981 1.814
16 OAL O OAL N N N 0 -14.927 6.966 -1.848
17 CAM C CAM N Y N 0 13.908 -4.794 0.889
18 CAN C CAN N Y N 0 -13.922 -4.796 -0.905
19 CAO C CAO N Y N 0 13.699 -4.462 -0.436
20 CAP C CAP N Y N 0 13.135 -4.213 1.877
21 CAQ C CAQ N Y N 0 -13.717 -4.46 0.421
22 CAR C CAR N Y N 0 -13.146 -4.217 -1.892
23 CAS C CAS N Y N 0 12.718 -3.548 -0.774
24 CAT C CAT N Y N 0 12.159 -3.294 1.54
25 CAU C CAU N Y N 0 -12.738 -3.545 0.758
26 CAV C CAV N Y N 0 -12.171 -3.297 -1.555
27 CAW C CAW N Y N 0 0.637 -1.982 -0.23
28 CAX C CAX N Y N 0 -0.656 -1.982 0.259
29 CAY C CAY N Y N 0 0.638 -4.376 -0.228
30 CAZ C CAZ N Y N 0 -0.657 -4.376 0.255
31 CBA C CBA N Y N 0 8.436 -2.275 0.545
32 CBB C CBB N Y N 0 -8.452 -2.274 -0.551
33 CBD C CBD N N N 0 -15.754 1.635 2.95
34 CBE C CBE N N N 0 3.683 -3.178 0.15
35 CBF C CBF N N N 0 -3.7 -3.176 -0.135
36 CBG C CBG N N N 0 5.112 -3.178 -0.397
37 CBH C CBH N N N 0 -5.131 -3.176 0.406
38 CBI C CBI N N N 0 15.457 5.716 1.488
39 CBJ C CBJ N N N 0 -15.493 5.7 -1.503
40 CBK C CBK N N N 0 2.691 -3.179 -1.015
41 CBL C CBL N N N 0 -2.713 -3.179 1.034
42 CBM C CBM N N N 0 13.579 5.135 -0.055
43 CBN C CBN N N N 0 -13.588 5.144 0.016
44 CBO C CBO N N N 0 12.51 4.112 -0.426
45 CBP C CBP N N N 0 -12.517 4.123 0.386
46 CBQ C CBQ N N N 0 10.489 3.023 0.572
47 CBR C CBR N N N 0 -10.509 3.008 -0.588
48 CBS C CBS N N N 0 10.33 1.971 1.692
49 CBT C CBT N N N 0 -10.342 1.969 -1.717
50 CBU C CBU N N N 0 6.104 -3.176 0.768
51 CBV C CBV N N N 0 -6.118 -3.174 -0.763
52 NBW N NBW N Y N 0 9.19 -3.746 -0.84
53 NBX N NBX N Y N 0 -9.21 -3.74 0.837
54 NBY N NBY N Y N 0 7.963 -4.031 -0.584
55 NBZ N NBZ N Y N 0 -7.983 -4.029 0.58
56 NCB N NCB N N N 0 -18.041 1.264 2.157
57 NCC N NCC N N N 0 10.872 -0.877 0.822
58 NCD N NCD N N N 0 -10.888 -0.877 -0.84
59 NCE N NCE N N N 0 15.441 3.165 -0.373
60 NCF N NCF N N N 0 -15.408 3.159 0.389
61 CCH C CCH N N N 0 -16.447 2.35 0.679
62 CCI C CCI N N N 0 11.714 0.165 0.672
63 CCJ C CCJ N N N 0 -11.73 0.165 -0.695
64 CCK C CCK N N N 0 13.998 2.212 1.328
65 CCL C CCL N N N 0 -14.012 2.209 -1.354
66 CCM C CCM N Y N 0 1.283 -3.179 -0.476
67 CCN C CCN N Y N 0 -1.303 -3.179 0.501
68 CCO C CCO N Y N 0 11.946 -2.966 0.214
69 CCP C CCP N Y N 0 -11.963 -2.965 -0.229
70 CCQ C CCQ N Y N 0 9.533 -2.651 -0.152
71 CCR C CCR N Y N 0 -9.551 -2.648 0.144
72 CCS C CCS S N N 0 14.342 4.703 1.197
73 CCT C CCT S N N 0 -14.366 4.697 -1.221
74 CCV C CCV S N N 0 -16.903 2.192 2.106
75 CCW C CCW S N N 0 11.917 3.526 0.854
76 CCX C CCX S N N 0 -11.927 3.523 -0.89
77 CCY C CCY S N N 0 11.708 1.289 1.675
78 CCZ C CCZ S N N 0 -11.722 1.285 -1.702
79 CDA C CDA S N N 0 10.877 -1.97 -0.154
80 CDB C CDB S N N 0 -10.896 -1.967 0.139
81 CDC C CDC S N N 0 14.954 3.321 0.997
82 CDD C CDD S N N 0 -14.966 3.313 -0.997
83 NDE N NDE N N N 0 12.661 2.337 1.281
84 NDF N NDF N N N 0 -12.676 2.337 -1.31
85 NDG N NDG N Y N 0 7.472 -3.176 0.244
86 NDH N NDH N Y N 0 -7.488 -3.174 -0.245
87 HN H HN N N N 0 17.833 0.319 -1.978
88 HA H HA N N N 0 17.298 3.166 -2.433
89 HB H HB N N N 0 15.048 2.339 -2.961
90 HBA H HBA N N N 0 16.251 1.44 -3.917
91 HAA H HAA N N N 0 14.515 -0.049 -2.875
92 HAAA H HAAA N N N 0 16.17 -0.43 -2.34
93 HAAB H HAAB N N N 0 15.076 0.48 -1.27
94 HAB H HAB N N N 0 -14.799 0.571 1.338
95 HABA H HABA N N N 0 -14.469 -0.094 2.956
96 HABB H HABB N N N 0 -16.054 -0.359 2.192
97 HAC H HAC N N N 0 18.338 1.38 -4.14
98 HACA H HACA N N N 0 19.403 2.475 -3.226
99 HACB H HACB N N N 0 19.753 0.73 -3.277
100 HAD H HAD N N N 0 -19.362 2.545 3.169
101 HADA H HADA N N N 0 -19.697 0.808 3.366
102 HADB H HADB N N N 0 -18.322 1.552 4.219
103 HOAK H HOAK N N N 0 15.525 7.672 2.01
104 HOAL H HOAL N N N 0 -15.583 7.651 -2.04
105 HAM H HAM N N N 0 14.672 -5.51 1.153
106 HAN H HAN N N N 0 -14.685 -5.513 -1.168
107 HAO H HAO N N N 0 14.303 -4.916 -1.208
108 HAP H HAP N N N 0 13.295 -4.475 2.913
109 HAQ H HAQ N N N 0 -14.323 -4.912 1.192
110 HAR H HAR N N N 0 -13.303 -4.483 -2.927
111 HAS H HAS N N N 0 12.556 -3.289 -1.809
112 HAT H HAT N N N 0 11.555 -2.839 2.312
113 HAU H HAU N N N 0 -12.578 -3.282 1.794
114 HAV H HAV N N N 0 -11.566 -2.845 -2.326
115 HAW H HAW N N N 0 1.142 -1.047 -0.423
116 HAX H HAX N N N 0 -1.16 -1.047 0.451
117 HAY H HAY N N N 0 1.143 -5.312 -0.421
118 HAZ H HAZ N N N 0 -1.164 -5.312 0.44
119 HBAA H HBAA N N N 0 8.348 -1.429 1.21
120 HBB H HBB N N N 0 -8.363 -1.43 -1.219
121 HBD H HBD N N N 0 -16.112 1.424 3.957
122 HBDA H HBDA N N N 0 -14.949 2.369 2.997
123 HBE H HBE N N N 0 3.527 -4.067 0.761
124 HBEA H HBEA N N N 0 3.527 -2.287 0.759
125 HBF H HBF N N N 0 -3.542 -4.065 -0.746
126 HBFA H HBFA N N N 0 -3.541 -2.285 -0.743
127 HBG H HBG N N N 0 5.268 -4.068 -1.006
128 HBGA H HBGA N N N 0 5.267 -2.288 -1.007
129 HBH H HBH N N N 0 -5.29 -4.067 1.013
130 HBHA H HBHA N N N 0 -5.288 -2.287 1.017
131 HBI H HBI N N N 0 16.09 5.823 0.607
132 HBIA H HBIA N N N 0 16.058 5.365 2.326
133 HBJ H HBJ N N N 0 -16.113 5.81 -0.614
134 HBJA H HBJA N N N 0 -16.103 5.338 -2.33
135 HBK H HBK N N N 0 2.846 -2.289 -1.625
136 HBKA H HBKA N N N 0 2.847 -4.069 -1.623
137 HBL H HBL N N N 0 -2.87 -2.29 1.645
138 HBLA H HBLA N N N 0 -2.871 -4.07 1.641
139 HBM H HBM N N N 0 14.266 5.274 -0.889
140 HBMA H HBMA N N N 0 13.091 6.098 0.143
141 HBN H HBN N N N 0 -14.267 5.291 0.856
142 HBNA H HBNA N N N 0 -13.104 6.105 -0.197
143 HBO H HBO N N N 0 11.717 4.604 -0.996
144 HBOA H HBOA N N N 0 12.941 3.317 -1.031
145 HBP H HBP N N N 0 -11.721 4.619 0.948
146 HBPA H HBPA N N N 0 -12.942 3.331 0.999
147 HBQ H HBQ N N N 0 10.415 2.569 -0.416
148 HBQA H HBQA N N N 0 9.76 3.828 0.682
149 HBR H HBR N N N 0 -10.458 2.543 0.397
150 HBRA H HBRA N N N 0 -9.772 3.808 -0.674
151 HBS H HBS N N N 0 10.147 2.45 2.654
152 HBSA H HBSA N N N 0 9.541 1.26 1.452
153 HBT H HBT N N N 0 -10.155 2.453 -2.673
154 HBTA H HBTA N N N 0 -9.552 1.256 -1.479
155 HBU H HBU N N N 0 5.948 -2.286 1.377
156 HBUA H HBUA N N N 0 5.948 -4.066 1.379
157 HBV H HBV N N N 0 -5.959 -2.283 -1.371
158 HBVA H HBVA N N N 0 -5.96 -4.063 -1.374
159 HNCB H HNCB N N N 0 -17.726 0.306 2.181
160 HNCC H HNCC N N N 0 10.263 -0.903 1.576
161 HNCD H HNCD N N N 0 -10.276 -0.906 -1.592
162 HNCE H HNCE N N N 0 15.006 3.64 -1.099
163 HNCF H HNCF N N N 0 -14.955 3.639 1.099
164 HCS H HCS N N N 0 13.663 4.681 2.054
165 HCT H HCT N N N 0 -13.7 4.671 -2.087
166 HCV H HCV N N N 0 -17.206 3.161 2.5
167 HCW H HCW N N N 0 11.901 4.277 1.646
168 HCX H HCX N N N 0 -11.897 4.268 -1.688
169 HCY H HCY N N N 0 11.954 0.912 2.666
170 HCZ H HCZ N N N 0 -11.965 0.906 -2.693
171 HDA H HDA N N N 0 11.081 -1.569 -1.147
172 HDB H HDB N N N 0 -11.102 -1.564 1.13
173 HDC H HDC N N N 0 15.819 3.231 1.672
174 HDD H HDD N N N 0 -15.852 3.217 -1.643



0O6 : Chemical Bonds

Total Number of Bonds: 182
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 CA C C C sing 1.51 N N
3 C NCE C N sing 1.35 N N
4 CAC N C N sing 1.47 N N
5 N CA N C sing 1.47 N N
6 N HN N H sing 1.01 N N
7 CB CA C C sing 1.53 N N
8 CA HA C H sing 1.09 N N
9 CB CAA C C sing 1.53 N N
10 CB HB C H sing 1.09 N N
11 CB HBA C H sing 1.09 N N
12 CAA HAA C H sing 1.09 N N
13 CAA HAAA C H sing 1.09 N N
14 CAA HAAB C H sing 1.09 N N
15 CAB CBD C C sing 1.53 N N
16 CAB HAB C H sing 1.09 N N
17 CAB HABA C H sing 1.09 N N
18 CAB HABB C H sing 1.09 N N
19 CAC HAC C H sing 1.09 N N
20 CAC HACA C H sing 1.09 N N
21 CAC HACB C H sing 1.09 N N
22 CAD NCB C N sing 1.47 N N
23 CAD HAD C H sing 1.09 N N
24 CAD HADA C H sing 1.09 N N
25 CAD HADB C H sing 1.09 N N
26 OAF CCH O C doub 1.21 N N
27 CCI OAG C O doub 1.21 N N
28 CCJ OAH C O doub 1.21 N N
29 CCK OAI C O doub 1.22 N N
30 CCL OAJ C O doub 1.22 N N
31 OAK CBI O C sing 1.43 N N
32 OAK HOAK O H sing 0.97 N N
33 CBJ OAL C O sing 1.43 N N
34 OAL HOAL O H sing 0.97 N N
35 CAO CAM C C doub 1.38 N Y
36 CAM CAP C C sing 1.38 N Y
37 CAM HAM C H sing 1.08 N N
38 CAQ CAN C C doub 1.38 N Y
39 CAN CAR C C sing 1.38 N Y
40 CAN HAN C H sing 1.08 N N
41 CAS CAO C C sing 1.38 N Y
42 CAO HAO C H sing 1.08 N N
43 CAT CAP C C doub 1.38 N Y
44 CAP HAP C H sing 1.08 N N
45 CAU CAQ C C sing 1.38 N Y
46 CAQ HAQ C H sing 1.08 N N
47 CAV CAR C C doub 1.38 N Y
48 CAR HAR C H sing 1.08 N N
49 CAS CCO C C doub 1.38 N Y
50 CAS HAS C H sing 1.08 N N
51 CCO CAT C C sing 1.38 N Y
52 CAT HAT C H sing 1.08 N N
53 CAU CCP C C doub 1.38 N Y
54 CAU HAU C H sing 1.08 N N
55 CCP CAV C C sing 1.38 N Y
56 CAV HAV C H sing 1.08 N N
57 CAX CAW C C doub 1.38 N Y
58 CAW CCM C C sing 1.38 N Y
59 CAW HAW C H sing 1.08 N N
60 CAX CCN C C sing 1.38 N Y
61 CAX HAX C H sing 1.08 N N
62 CAZ CAY C C sing 1.38 N Y
63 CCM CAY C C doub 1.38 N Y
64 CAY HAY C H sing 1.08 N N
65 CCN CAZ C C doub 1.38 N Y
66 CAZ HAZ C H sing 1.08 N N
67 CCQ CBA C C doub 1.35 N Y
68 NDG CBA N C sing 1.35 N Y
69 CBA HBAA C H sing 1.08 N N
70 NDH CBB N C sing 1.35 N Y
71 CBB CCR C C doub 1.35 N Y
72 CBB HBB C H sing 1.08 N N
73 CBD CCV C C sing 1.53 N N
74 CBD HBD C H sing 1.09 N N
75 CBD HBDA C H sing 1.09 N N
76 CBE CBK C C sing 1.53 N N
77 CBE CBG C C sing 1.53 N N
78 CBE HBE C H sing 1.09 N N
79 CBE HBEA C H sing 1.09 N N
80 CBL CBF C C sing 1.53 N N
81 CBF CBH C C sing 1.53 N N
82 CBF HBF C H sing 1.09 N N
83 CBF HBFA C H sing 1.09 N N
84 CBG CBU C C sing 1.53 N N
85 CBG HBG C H sing 1.09 N N
86 CBG HBGA C H sing 1.09 N N
87 CBV CBH C C sing 1.53 N N
88 CBH HBH C H sing 1.09 N N
89 CBH HBHA C H sing 1.09 N N
90 CCS CBI C C sing 1.53 N N
91 CBI HBI C H sing 1.09 N N
92 CBI HBIA C H sing 1.09 N N
93 CCT CBJ C C sing 1.53 N N
94 CBJ HBJ C H sing 1.09 N N
95 CBJ HBJA C H sing 1.09 N N
96 CCM CBK C C sing 1.51 N N
97 CBK HBK C H sing 1.09 N N
98 CBK HBKA C H sing 1.09 N N
99 CBL CCN C C sing 1.51 N N
100 CBL HBL C H sing 1.09 N N
101 CBL HBLA C H sing 1.09 N N
102 CCS CBM C C sing 1.53 N N
103 CBM CBO C C sing 1.53 N N
104 CBM HBM C H sing 1.09 N N
105 CBM HBMA C H sing 1.1 N N
106 CBP CBN C C sing 1.53 N N
107 CBN CCT C C sing 1.53 N N
108 CBN HBN C H sing 1.09 N N
109 CBN HBNA C H sing 1.1 N N
110 CCW CBO C C sing 1.53 N N
111 CBO HBO C H sing 1.09 N N
112 CBO HBOA C H sing 1.09 N N
113 CCX CBP C C sing 1.53 N N
114 CBP HBP C H sing 1.09 N N
115 CBP HBPA C H sing 1.09 N N
116 CCW CBQ C C sing 1.54 N N
117 CBQ CBS C C sing 1.54 N N
118 CBQ HBQ C H sing 1.09 N N
119 CBQ HBQA C H sing 1.09 N N
120 CBT CBR C C sing 1.54 N N
121 CBR CCX C C sing 1.54 N N
122 CBR HBR C H sing 1.09 N N
123 CBR HBRA C H sing 1.09 N N
124 CBS CCY C C sing 1.54 N N
125 CBS HBS C H sing 1.09 N N
126 CBS HBSA C H sing 1.09 N N
127 CBT CCZ C C sing 1.54 N N
128 CBT HBT C H sing 1.09 N N
129 CBT HBTA C H sing 1.09 N N
130 NDG CBU N C sing 1.46 N N
131 CBU HBU C H sing 1.09 N N
132 CBU HBUA C H sing 1.09 N N
133 CBV NDH C N sing 1.46 N N
134 CBV HBV C H sing 1.09 N N
135 CBV HBVA C H sing 1.09 N N
136 NBW NBY N N doub 1.29 N Y
137 NBW CCQ N C sing 1.34 N Y
138 NBZ NBX N N doub 1.29 N Y
139 NBX CCR N C sing 1.34 N Y
140 NBY NDG N N sing 1.29 N Y
141 NBZ NDH N N sing 1.29 N Y
142 CCV NCB C N sing 1.47 N N
143 NCB HNCB N H sing 1.01 N N
144 CCI NCC C N sing 1.35 N N
145 NCC CDA N C sing 1.47 N N
146 NCC HNCC N H sing 0.97 N N
147 NCD CCJ N C sing 1.35 N N
148 NCD CDB N C sing 1.47 N N
149 NCD HNCD N H sing 0.97 N N
150 NCE CDC N C sing 1.46 N N
151 NCE HNCE N H sing 0.97 N N
152 CDD NCF C N sing 1.46 N N
153 CCH NCF C N sing 1.35 N N
154 NCF HNCF N H sing 0.97 N N
155 CCH CCV C C sing 1.51 N N
156 CCY CCI C C sing 1.51 N N
157 CCZ CCJ C C sing 1.51 N N
158 CDC CCK C C sing 1.5 N N
159 CCK NDE C N sing 1.34 N N
160 NDF CCL N C sing 1.34 N N
161 CCL CDD C C sing 1.5 N N
162 CDA CCO C C sing 1.51 N N
163 CDB CCP C C sing 1.51 N N
164 CDA CCQ C C sing 1.51 N N
165 CCR CDB C C sing 1.51 N N
166 CDC CCS C C sing 1.52 N N
167 CCS HCS C H sing 1.09 N N
168 CDD CCT C C sing 1.53 N N
169 CCT HCT C H sing 1.09 N N
170 CCV HCV C H sing 1.09 N N
171 CCW NDE C N sing 1.47 N N
172 CCW HCW C H sing 1.09 N N
173 CCX NDF C N sing 1.46 N N
174 CCX HCX C H sing 1.09 N N
175 NDE CCY N C sing 1.47 N N
176 CCY HCY C H sing 1.09 N N
177 CCZ NDF C N sing 1.47 N N
178 CCZ HCZ C H sing 1.09 N N
179 CDA HDA C H sing 1.09 N N
180 CDB HDB C H sing 1.09 N N
181 CDC HDC C H sing 1.1 N N
182 CDD HDD C H sing 1.1 N N



0O6 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0O6 4eb9 Open in New Window Bound ligand 2 1
0O6 4ec4 Open in New Window Bound ligand 5 1