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SummaryGeometryRelated PDB entries

A1APJ

Summary
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
Formula:C24 H19 Cl2 F2 N5 O2
Formal charge:0
Formula weight:518.343 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1cc(cn1)c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F
InChIInChI1.06InChI=1S/C24H19Cl2F2N5O2/c1-33-11-13(9-31-33)23-22(15-4-3-14(25)7-19(15)28)16(10-30-23)24(35)32-20(8-21(29)34)12-2-5-18(27)17(26)6-12/h2-7,9-11,20,30H,8H2,1H3,(H2,29,34)(H,32,35)/t20-/m0/s1
InChIKeyInChI1.06SESGVGCDODCKGG-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F
SMILESCACTVS3.385Cn1cc(cn1)c2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cc(cn1)c2c(c(c[nH]2)C(=O)N[C@@H](CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl
SMILESOpenEye OEToolkits2.0.7Cn1cc(cn1)c2c(c(c[nH]2)C(=O)NC(CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl

219869

PDB entries from 2024-05-15

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