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SummaryGeometryRelated PDB entries

A1AQ7

Summary
Name:(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide
Formula:C29 H25 F N4 O4
Formal charge:0
Formula weight:512.532 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide
OpenEye OEToolkits2.0.7(3~{Z})-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-3-[[4-(furan-3-ylcarbonylamino)-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-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)c2ccc(F)cc2)[NH]c1C)c1ccoc1
InChIInChI1.06InChI=1S/C29H25FN4O4/c1-15-25(31-17(3)26(15)34-28(36)20-10-11-38-14-20)13-23-22-12-19(6-9-24(22)33-29(23)37)27(35)32-16(2)18-4-7-21(30)8-5-18/h4-8,10-14,16,31H,9H2,1-3H3,(H,32,35)(H,34,36)/b23-13-/t16-/m1/s1
InChIKeyInChI1.06DTUOQJZFJLHXLS-GEWRUKCFSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4cocc4)c3C)/C2=C1)c5ccc(F)cc5
SMILESCACTVS3.385C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)c4cocc4)c3C)C2=C1)c5ccc(F)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c([nH]c(c1NC(=O)c2ccoc2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7Cc1c([nH]c(c1NC(=O)c2ccoc2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccc(cc5)F

248335

PDB entries from 2026-01-28

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