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SummaryGeometryRelated PDB entries

A1C24

Summary
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide
Formula:C20 H15 Cl2 F2 N3 O2
Formal charge:0
Formula weight:438.255 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)-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)-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]cc1c1ccc(Cl)cc1F
InChIInChI1.06InChI=1S/C20H15Cl2F2N3O2/c21-11-2-3-12(17(24)6-11)13-8-26-9-14(13)20(29)27-18(7-19(25)28)10-1-4-16(23)15(22)5-10/h1-6,8-9,18,26H,7H2,(H2,25,28)(H,27,29)/t18-/m0/s1
InChIKeyInChI1.06GMPBLLVISWPXHF-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.385NC(=O)C[C@H](NC(=O)c1c[nH]cc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
SMILESCACTVS3.385NC(=O)C[CH](NC(=O)c1c[nH]cc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]cc2c3ccc(cc3F)Cl)Cl)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]cc2c3ccc(cc3F)Cl)Cl)F

253795

PDB entries from 2026-05-20

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