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SummaryGeometryRelated PDB entries

A1CR9

Summary
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(pyrimidin-5-yl)-1H-pyrrole-3-carboxamide
Formula:C24 H17 Cl2 F2 N5 O2
Formal charge:0
Formula weight:516.327 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-(pyrimidin-5-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-pyrimidin-5-yl-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(c1c1ccc(Cl)cc1F)c1cncnc1
InChIInChI1.06InChI=1S/C24H17Cl2F2N5O2/c25-14-2-3-15(19(28)6-14)22-16(10-32-23(22)13-8-30-11-31-9-13)24(35)33-20(7-21(29)34)12-1-4-18(27)17(26)5-12/h1-6,8-11,20,32H,7H2,(H2,29,34)(H,33,35)/t20-/m0/s1
InChIKeyInChI1.06FSZLXSAHCMJIRL-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cncnc2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
SMILESCACTVS3.385NC(=O)C[CH](NC(=O)c1c[nH]c(c2cncnc2)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)c4cncnc4)Cl)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cncnc4)Cl)F

248942

PDB entries from 2026-02-11

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