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SummaryGeometryRelated PDB entries

A1AQ5

Summary
Name:(3Z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-1H-pyrrol-2-yl]methylidene}-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
Formula:C32 H28 N4 O4
Formal charge:0
Formula weight:532.589 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3Z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-1H-pyrrol-2-yl]methylidene}-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
OpenEye OEToolkits2.0.7(3~{Z})-3-[[3,5-dimethyl-4-[(2-oxidanylidene-2-phenyl-ethanoyl)amino]-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-indole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1c(C)c(\C=C2\C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C)C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C32H28N4O4/c1-18-27(33-20(3)28(18)36-32(40)29(37)22-12-8-5-9-13-22)17-25-24-16-23(14-15-26(24)35-31(25)39)30(38)34-19(2)21-10-6-4-7-11-21/h4-14,16-17,19,33H,15H2,1-3H3,(H,34,38)(H,36,40)/b25-17-/t19-/m1/s1
InChIKeyInChI1.06LYBBCQSHMUMOJF-DWGAWOTKSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)/C2=C1)c5ccccc5
SMILESCACTVS3.385C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)C2=C1)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5
SMILESOpenEye OEToolkits2.0.7Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5

255615

PDB entries from 2026-06-24

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