Structural Complex
Chemical ID: PRD_001168
IUPAC Name: bicyclic peptide UK903
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C72 H103 N19 O19 S3
Molecular weight: 1634.899
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1R,7S,13S,16R,22S,25R,41R,44R,47S,50S,53S)-41-[(aminoacetyl)amino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-50-(2-amino-2-oxoethyl)-44-(3-amino-3-oxopropyl)-53-(4-hydroxybenzyl)-2,8,14,17,23,29,37,42,45,48,51,54,59-tridecaoxo-16,47-di(propan-2-yl)-27,39,57-trithia-3,9,15,18,24,30,36,43,46,49,52,55,60-tridecaazahexacyclo[31.22.5.1~31,35~.0~3,7~.0~9,13~.0~18,22~]henhexaconta-31(61),32,34-triene-25-carboxamide (non-preferred name)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C4Nc1cc2cc(c1)NC(=O)CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CSCC(=O)N2)CCC(=O)N)C(C)C)CC(=O)N)Cc3ccc(O)cc3)C(=O)N7C(C(=O)N6C(C(=O)NC(C(=O)N5C(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CSC4)CCC5)C(C)C)CCC6)CCC7
InChI InChI 1.03 InChI=1S/C72H103N19O19S3/c1-35(2)22-44(61(76)99)82-66(104)48-30-112-33-57(97)78-40-24-39-25-41(26-40)79-58(98)34-113-31-49(70(108)91-21-9-12-52(91)71(109)89-19-7-11-51(89)68(106)88-60(37(5)6)72(110)90-20-8-10-50(90)67(105)85-48)86-63(101)45(23-38-13-15-42(92)16-14-38)83-64(102)46(27-54(75)94)84-69(107)59(36(3)4)87-62(100)43(17-18-53(74)93)81-65(103)47(80-55(95)28-73)29-111-32-56(96)77-39/h13-16,24-26,35-37,43-52,59-60,92H,7-12,17-23,27-34,73H2,1-6H3,(H2,74,93)(H2,75,94)(H2,76,99)(H,77,96)(H,78,97)(H,79,98)(H,80,95)(H,81,103)(H,82,104)(H,83,102)(H,84,107)(H,85,105)(H,86,101)(H,87,100)(H,88,106)/t43-,44?,45+,46+,47+,48?,49+,50?,51+,52+,59+,60?/m1/s1
InChIKey InChI 1.03 PYTPPMJYSXBEMX-OZOWPTGUSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@@H]1CSCC(=O)Nc2cc3NC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CSCC(=O)Nc(c3)c2)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)N7CCC[C@H]7C(=O)N1)C(N)=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH]1CSCC(=O)Nc2cc3NC(=O)CSC[CH](NC(=O)CN)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CSCC(=O)Nc(c3)c2)C(=O)N5CCC[CH]5C(=O)N6CCC[CH]6C(=O)N[CH](C(C)C)C(=O)N7CCC[CH]7C(=O)N1)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CSCC(=O)Nc2cc3cc(c2)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N3)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)C(C)C)Cc7ccc(cc7)O)CC(=O)N)C(C)C)CCC(=O)N)NC(=O)CN
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)N)NC(=O)C1CSCC(=O)Nc2cc3cc(c2)NC(=O)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)N3)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N6CCCC6C(=O)N1)C(C)C)Cc7ccc(cc7)O)CC(=O)N)C(C)C)CCC(=O)N)NC(=O)CN
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