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SummaryGeometryRelated PDB entries

A1CU7

Summary
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide
Formula:C27 H24 Cl2 F2 N4 O4
Formal charge:0
Formula weight:577.407 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide
OpenEye OEToolkits3.1.0.0~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-morpholin-4-yl-3-oxidanylidene-prop-1-enyl]-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCOCC1
InChIInChI1.06InChI=1S/C27H24Cl2F2N4O4/c28-16-2-3-17(21(31)12-16)26-18(14-33-22(26)5-6-25(37)35-7-9-39-10-8-35)27(38)34-23(13-24(32)36)15-1-4-20(30)19(29)11-15/h1-6,11-12,14,23,33H,7-10,13H2,(H2,32,36)(H,34,38)/b6-5+/t23-/m0/s1
InChIKeyInChI1.06WBGMOBOOOCZHAR-NFOSPISASA-N
SMILES_CANONICALCACTVS3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
SMILESCACTVS3.385NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCOCC4)Cl)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCOCC4)Cl)F

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PDB entries from 2026-01-21

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