Chemical Components in the PDB

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0Y3 : Summary

Code

0Y3

One-letter code

X

Molecule name

N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.6 N1,N3-bis[4-[[(3R)-4-(oxidanylamino)-4-oxidanylidene-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide

Formula

C54 H66 N8 O14 S2

Formal charge

0

Molecular weight

1115.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
SMILES CACTVS 3.370 CC(C)ON([CH](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[CH](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CC(C)ON(C(CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.370 CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48-/m1/s1

IUPAC InChI key

QTGQZAQZBAEHLR-URZIEALYSA-N
0Y3

wwPDB Information

Atom count

144 (78 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



0Y3 : Atoms of Molecule

Total Number of Atoms: 144
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N Y N 0 -11.907 -2.089 0.31
2 C3 C C3 N Y N 0 -11.484 -2.336 1.604
3 C4 C C4 N Y N 0 -10.209 -2.81 1.837
4 C5 C C5 N Y N 0 -9.347 -3.04 0.767
5 C6 C C6 N Y N 0 -9.778 -2.789 -0.534
6 C7 C C7 N Y N 0 -11.057 -2.321 -0.756
7 C8 C C8 N Y N 0 -7.973 -3.544 1.012
8 C9 C C9 N Y N 0 -7.542 -3.794 2.313
9 C11 C C11 N Y N 0 -5.41 -4.484 1.469
10 C12 C C12 N Y N 0 -5.834 -4.242 0.175
11 C13 C C13 N Y N 0 -7.111 -3.774 -0.059
12 N16 N N16 N N N 0 -13.457 0.17 0.049
13 O78 O O78 N N N 0 15.616 1.46 0.697
14 C75 C C75 N N N 0 14.673 1.629 1.442
15 N76 N N76 N N N 0 14.78 2.481 2.481
16 O77 O O77 N N N 0 15.991 3.18 2.702
17 C54 C C54 R N N 0 13.384 0.886 1.206
18 N55 N N55 N N N 0 13.483 0.119 -0.038
19 S60 S S60 N N N 0 13.509 -1.536 0.0090
20 O62 O O62 N N N 0 13.814 -1.895 1.35
21 C63 C C63 N Y N 0 11.864 -2.093 -0.292
22 C68 C C68 N Y N 0 11.447 -2.341 -1.587
23 C67 C C67 N Y N 0 10.16 -2.777 -1.828
24 C66 C C66 N Y N 0 9.28 -2.967 -0.765
25 C69 C C69 N Y N 0 7.896 -3.437 -1.018
26 C74 C C74 N Y N 0 7.016 -3.627 0.046
27 C73 C C73 N Y N 0 5.729 -4.063 -0.196
28 C72 C C72 N Y N 0 5.312 -4.311 -1.491
29 C71 C C71 N Y N 0 6.181 -4.124 -2.551
30 C70 C C70 N Y N 0 7.468 -3.682 -2.321
31 C65 C C65 N Y N 0 9.706 -2.716 0.538
32 C64 C C64 N Y N 0 10.997 -2.286 0.769
33 O61 O O61 N N N 0 14.285 -1.957 -1.104
34 O56 O O56 N N N 0 13.556 0.793 -1.281
35 C57 C C57 N N N 0 14.889 1.025 -1.739
36 C59 C C59 N N N 0 15.116 0.273 -3.052
37 C58 C C58 N N N 0 15.097 2.523 -1.967
38 C51 C C51 N N N 0 12.231 1.886 1.099
39 C50 C C50 N N N 0 10.907 1.128 0.984
40 N49 N N49 N N N 0 9.803 2.085 0.881
41 C48 C C48 N N N 0 8.535 1.643 0.77
42 O53 O O53 N N N 0 8.308 0.451 0.756
43 C47 C C47 N N N 0 7.399 2.628 0.664
44 C46 C C46 N N N 0 6.076 1.87 0.55
45 C45 C C45 N N N 0 4.923 2.87 0.442
46 N44 N N44 N N N 0 3.655 2.144 0.333
47 C43 C C43 N N N 0 2.496 2.824 0.226
48 O52 O O52 N N N 0 2.503 4.039 0.221
49 C39 C C39 N Y N 0 1.217 2.091 0.116
50 C38 C C38 N Y N 0 0.018 2.792 0.0
51 C40 C C40 N Y N 0 1.207 0.694 0.122
52 C41 C C41 N Y N 0 0.013 0.0090 0.018
53 C42 C C42 N Y N 0 -1.179 0.697 -0.091
54 C37 C C37 N Y N 0 -1.183 2.094 -0.104
55 C34 C C34 N N N 0 -2.459 2.83 -0.227
56 O35 O O35 N N N 0 -2.461 4.046 -0.237
57 N33 N N33 N N N 0 -3.621 2.153 -0.327
58 C32 C C32 N N N 0 -4.885 2.883 -0.449
59 C31 C C31 N N N 0 -6.042 1.885 -0.546
60 C30 C C30 N N N 0 -7.363 2.647 -0.673
61 C29 C C29 N N N 0 -8.502 1.665 -0.768
62 O36 O O36 N N N 0 -8.279 0.473 -0.738
63 N28 N N28 N N N 0 -9.768 2.111 -0.888
64 C27 C C27 N N N 0 -10.875 1.156 -0.981
65 C26 C C26 N N N 0 -12.196 1.918 -1.108
66 C20 C C20 R N N 0 -13.352 0.921 -1.205
67 C21 C C21 N N N 0 -14.638 1.666 -1.453
68 O25 O O25 N N N 0 -15.5 1.69 -0.6
69 N22 N N22 N N N 0 -14.832 2.305 -2.624
70 O23 O O23 N N N 0 -16.04 3.005 -2.857
71 O17 O O17 N N N 0 -13.49 0.859 1.286
72 C19 C C19 N N N 0 -14.808 1.16 1.748
73 C24 C C24 N N N 0 -15.091 0.371 3.029
74 C23 C C23 N N N 0 -14.918 2.658 2.037
75 S1 S S1 N N N 0 -13.536 -1.484 0.02
76 O14 O O14 N N N 0 -13.867 -1.846 -1.313
77 O15 O O15 N N N 0 -14.313 -1.868 1.146
78 C10 C C10 N Y N 0 -6.263 -4.263 2.535
79 H1 H H1 N N N 0 -12.152 -2.157 2.433
80 H2 H H2 N N N 0 -9.88 -3.002 2.848
81 H3 H H3 N N N 0 -9.114 -2.966 -1.368
82 H4 H H4 N N N 0 -11.393 -2.126 -1.764
83 H5 H H5 N N N 0 -8.207 -3.622 3.146
84 H6 H H6 N N N 0 -4.41 -4.851 1.647
85 H7 H H7 N N N 0 -5.164 -4.417 -0.654
86 H8 H H8 N N N 0 -7.442 -3.586 -1.069
87 H9 H H9 N N N 0 14.026 2.616 3.076
88 H10 H H10 N N N 0 15.972 3.767 3.47
89 H11 H H11 N N N 0 13.199 0.206 2.038
90 H12 H H12 N N N 0 12.129 -2.192 -2.411
91 H13 H H13 N N N 0 9.835 -2.97 -2.84
92 H14 H H14 N N N 0 7.341 -3.434 1.058
93 H15 H H15 N N N 0 5.047 -4.211 0.628
94 H16 H H16 N N N 0 4.304 -4.653 -1.675
95 H17 H H17 N N N 0 5.85 -4.319 -3.56
96 H18 H H18 N N N 0 8.144 -3.532 -3.15
97 H19 H H19 N N N 0 9.029 -2.862 1.367
98 H20 H H20 N N N 0 11.33 -2.095 1.778
99 H21 H H21 N N N 0 15.597 0.67 -0.99
100 H22 H H22 N N N 0 16.125 0.469 -3.413
101 H23 H H23 N N N 0 14.992 -0.797 -2.884
102 H24 H H24 N N N 0 14.392 0.611 -3.794
103 H25 H H25 N N N 0 14.935 3.059 -1.031
104 H26 H H26 N N N 0 16.114 2.701 -2.316
105 H27 H H27 N N N 0 14.389 2.878 -2.715
106 H28 H H28 N N N 0 12.213 2.516 1.988
107 H29 H H29 N N N 0 12.371 2.508 0.215
108 H30 H H30 N N N 0 10.925 0.497 0.095
109 H31 H H31 N N N 0 10.767 0.505 1.868
110 H32 H H32 N N N 0 9.985 3.038 0.893
111 H33 H H33 N N N 0 7.381 3.258 1.553
112 H34 H H34 N N N 0 7.54 3.25 -0.22
113 H35 H H35 N N N 0 6.094 1.239 -0.339
114 H36 H H36 N N N 0 5.935 1.247 1.434
115 H37 H H37 N N N 0 4.905 3.5 1.331
116 H38 H H38 N N N 0 5.063 3.492 -0.442
117 H39 H H39 N N N 0 3.649 1.174 0.337
118 H40 H H40 N N N 0 0.021 3.872 -0.0090
119 H41 H H41 N N N 0 2.136 0.149 0.207
120 H42 H H42 N N N 0 0.011 -1.071 0.023
121 H43 H H43 N N N 0 -2.109 0.155 -0.172
122 H44 H H44 N N N 0 -3.619 1.183 -0.319
123 H45 H H45 N N N 0 -5.025 3.517 0.427
124 H46 H H46 N N N 0 -4.863 3.501 -1.346
125 H47 H H47 N N N 0 -5.902 1.251 -1.421
126 H48 H H48 N N N 0 -6.064 1.267 0.351
127 H49 H H49 N N N 0 -7.502 3.281 0.203
128 H50 H H50 N N N 0 -7.34 3.266 -1.57
129 H51 H H51 N N N 0 -9.946 3.064 -0.912
130 H52 H H52 N N N 0 -10.735 0.522 -1.856
131 H53 H H53 N N N 0 -10.897 0.537 -0.084
132 H54 H H54 N N N 0 -12.335 2.552 -0.233
133 H55 H H55 N N N 0 -12.174 2.537 -2.005
134 H56 H H56 N N N 0 -13.168 0.23 -2.028
135 H57 H H57 N N N 0 -14.143 2.286 -3.307
136 H58 H H58 N N N 0 -16.087 3.431 -3.724
137 H59 H H59 N N N 0 -15.533 0.883 0.984
138 H60 H H60 N N N 0 -15.136 -0.693 2.798
139 H61 H H61 N N N 0 -14.294 0.553 3.751
140 H62 H H62 N N N 0 -16.043 0.693 3.45
141 H63 H H63 N N N 0 -14.717 3.22 1.125
142 H64 H H64 N N N 0 -15.924 2.887 2.39
143 H65 H H65 N N N 0 -14.193 2.935 2.802
144 H66 H H66 N N N 0 -5.926 -4.453 3.543



0Y3 : Chemical Bonds

Total Number of Bonds: 148
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C doub 1.3830423 N Y
2 C11 C12 C C sing 1.3830315 N Y
3 C10 C9 C C sing 1.3802485 N Y
4 C12 C13 C C doub 1.3800395 N Y
5 C9 C8 C C doub 1.3931482 N Y
6 C13 C8 C C sing 1.3939099 N Y
7 C8 C5 C C sing 1.4838858 N N
8 O23 N22 O N sing 1.4154692 N N
9 C5 C6 C C doub 1.3933281 N Y
10 C5 C4 C C sing 1.3931417 N Y
11 C6 C7 C C sing 1.379909 N Y
12 O52 C43 O C doub 1.2150304 N N
13 N22 C21 N C sing 1.3480349 N N
14 C4 C3 C C doub 1.3800689 N Y
15 C7 C2 C C doub 1.3829968 N Y
16 O36 C29 O C doub 1.2130511 N N
17 C31 C32 C C sing 1.531033 N N
18 C31 C30 C C sing 1.5302987 N N
19 C43 C39 C C sing 1.4782523 N N
20 C43 N44 C N sing 1.3480096 N N
21 O25 C21 O C doub 1.2129422 N N
22 C21 C20 C C sing 1.5067598 N N
23 C45 N44 C N sing 1.4651897 N N
24 C45 C46 C C sing 1.5300565 N N
25 C32 N33 C N sing 1.4647458 N N
26 N33 C34 N C sing 1.3485447 N N
27 C38 C39 C C doub 1.3937209 N Y
28 C38 C37 C C sing 1.39299 N Y
29 C39 C40 C C sing 1.3970487 N Y
30 C3 C2 C C sing 1.383609 N Y
31 C29 C30 C C sing 1.5068742 N N
32 C29 N28 C N sing 1.3476171 N N
33 C2 S1 C S sing 1.7617508 N N
34 C34 C37 C C sing 1.4781749 N N
35 C34 O35 C O doub 1.2160428 N N
36 C37 C42 C C doub 1.3970662 N Y
37 C40 C41 C C doub 1.3804626 N Y
38 C20 N16 C N sing 1.4654495 N N
39 C20 C26 C C sing 1.5296254 N N
40 C27 N28 C N sing 1.4649652 N N
41 C27 C26 C C sing 1.5302987 N N
42 C47 C46 C C sing 1.5290157 N N
43 C47 C48 C C sing 1.5073012 N N
44 C42 C41 C C sing 1.3806118 N Y
45 S1 N16 S N sing 1.6561395 N N
46 S1 O14 S O doub 1.4203851 N N
47 S1 O15 S O doub 1.4209367 N N
48 N16 O17 N O sing 1.4163259 N N
49 O17 C19 O C sing 1.4286948 N N
50 C48 N49 C N sing 1.3474083 N N
51 C48 O53 C O doub 1.2135028 N N
52 N49 C50 N C sing 1.4646754 N N
53 C58 C57 C C sing 1.5294614 N N
54 C24 C19 C C sing 1.5308726 N N
55 C19 C23 C C sing 1.5295833 N N
56 C50 C51 C C sing 1.5299559 N N
57 C59 C57 C C sing 1.5300333 N N
58 C51 C54 C C sing 1.5299863 N N
59 C57 O56 C O sing 1.4284526 N N
60 O56 N55 O N sing 1.415858 N N
61 N55 C54 N C sing 1.4647956 N N
62 N55 S60 N S sing 1.6558714 N N
63 C54 C75 C C sing 1.5064083 N N
64 O78 C75 O C doub 1.2136041 N N
65 C75 N76 C N sing 1.3479147 N N
66 O62 S60 O S doub 1.4213328 N N
67 S60 O61 S O doub 1.4206288 N N
68 S60 C63 S C sing 1.762633 N N
69 N76 O77 N O sing 1.415614 N N
70 C64 C63 C C doub 1.383712 N Y
71 C64 C65 C C sing 1.3801963 N Y
72 C63 C68 C C sing 1.382902 N Y
73 C65 C66 C C doub 1.3936592 N Y
74 C68 C67 C C doub 1.3800529 N Y
75 C66 C67 C C sing 1.3930072 N Y
76 C66 C69 C C sing 1.4833627 N N
77 C70 C69 C C doub 1.3932042 N Y
78 C70 C71 C C sing 1.3800844 N Y
79 C69 C74 C C sing 1.3937705 N Y
80 C71 C72 C C doub 1.3833764 N Y
81 C74 C73 C C doub 1.3802279 N Y
82 C72 C73 C C sing 1.382902 N Y
83 C3 H1 C H sing 1.079586 N N
84 C4 H2 C H sing 1.0803823 N N
85 C6 H3 C H sing 1.0806391 N N
86 C7 H4 C H sing 1.0802708 N N
87 C9 H5 C H sing 1.079675 N N
88 C11 H6 C H sing 1.0799875 N N
89 C12 H7 C H sing 1.0801694 N N
90 C13 H8 C H sing 1.0793539 N N
91 N76 H9 N H sing 0.96993095 N N
92 O77 H10 O H sing 0.9668268 N N
93 C54 H11 C H sing 1.0903435 N N
94 C68 H12 C H sing 1.0799541 N N
95 C67 H13 C H sing 1.080286 N N
96 C74 H14 C H sing 1.080286 N N
97 C73 H15 C H sing 1.0798167 N N
98 C72 H16 C H sing 1.080224 N N
99 C71 H17 C H sing 1.0796607 N N
100 C70 H18 C H sing 1.0801468 N N
101 C65 H19 C H sing 1.080225 N N
102 C64 H20 C H sing 1.0795605 N N
103 C57 H21 C H sing 1.0900872 N N
104 C59 H22 C H sing 1.0894117 N N
105 C59 H23 C H sing 1.0901835 N N
106 C59 H24 C H sing 1.0904055 N N
107 C58 H25 C H sing 1.0907043 N N
108 C58 H26 C H sing 1.0898504 N N
109 C58 H27 C H sing 1.0894003 N N
110 C51 H28 C H sing 1.0897454 N N
111 C51 H29 C H sing 1.0899266 N N
112 C50 H30 C H sing 1.0903238 N N
113 C50 H31 C H sing 1.0904976 N N
114 N49 H32 N H sing 0.9702974 N N
115 C47 H33 C H sing 1.0897454 N N
116 C47 H34 C H sing 1.0900555 N N
117 C46 H35 C H sing 1.0903238 N N
118 C46 H36 C H sing 1.0906265 N N
119 C45 H37 C H sing 1.0897454 N N
120 C45 H38 C H sing 1.0899266 N N
121 N44 H39 N H sing 0.9700268 N N
122 C38 H40 C H sing 1.0800416 N N
123 C40 H41 C H sing 1.0804124 N N
124 C41 H42 C H sing 1.0800134 N N
125 C42 H43 C H sing 1.0794559 N N
126 N33 H44 N H sing 0.9700351 N N
127 C32 H45 C H sing 1.0903816 N N
128 C32 H46 C H sing 1.089503 N N
129 C31 H47 C H sing 1.0895784 N N
130 C31 H48 C H sing 1.089503 N N
131 C30 H49 C H sing 1.0902536 N N
132 C30 H50 C H sing 1.0900912 N N
133 N28 H51 N H sing 0.9697778 N N
134 C27 H52 C H sing 1.0895784 N N
135 C27 H53 C H sing 1.0900706 N N
136 C26 H54 C H sing 1.0894504 N N
137 C26 H55 C H sing 1.0900706 N N
138 C20 H56 C H sing 1.0902596 N N
139 N22 H57 N H sing 0.9703458 N N
140 O23 H58 O H sing 0.96714735 N N
141 C19 H59 C H sing 1.0890592 N N
142 C24 H60 C H sing 1.0897164 N N
143 C24 H61 C H sing 1.0906956 N N
144 C24 H62 C H sing 1.0896004 N N
145 C23 H63 C H sing 1.0899491 N N
146 C23 H64 C H sing 1.0904522 N N
147 C23 H65 C H sing 1.089761 N N
148 C10 H66 C H sing 1.0796912 N N



0Y3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0Y3 4h2e Open in New Window Bound ligand 1 1