BI6

(3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE

Created:2008-08-21
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count4
Bond Count73
Aromatic Bond Count12
2D diagram of BI6

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Chemical Component Summary

Name(3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylideneamino)butanoyl]amino]-5-oxo-2,3,6,9,10,10a-hexahydro-1H-pyrrolo[5,1-h]azocine-3-carboxamide
FormulaC29 H34 N4 O3
Molecular Weight486.605
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC1C=CCCC4N(C1=O)C(C(=O)NC(c2ccccc2)c3ccccc3)CC4)C(/N=C)CC
SMILESCACTVS3.341CC[CH](N=C)C(=O)N[CH]1C=CCC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
SMILESOpenEye OEToolkits1.5.0CCC(C(=O)NC1C=CCCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C
Canonical SMILESCACTVS3.341 CC[C@H](N=C)C(=O)N[C@H]1\C=C/CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H](C(=O)N[C@H]1C=CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C
InChIInChI1.03 InChI=1S/C29H34N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,11-15,17,22-26H,2-3,10,16,18-19H2,1H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
InChIKeyInChI1.03 DOJSRSYBMNHTER-QORCZRPOSA-N