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SummaryGeometryRelated PDB entries

A1CSX

Summary
Name:(4P,5M)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H-pyrrole-3-carboxamide
Formula:C29 H28 Cl2 F2 N6 O3
Formal charge:0
Formula weight:617.474 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(4P,5M)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(c1c1ccc(Cl)cc1F)c1cn(CCN2CCOCC2)nc1
InChIInChI1.06InChI=1S/C29H28Cl2F2N6O3/c30-19-2-3-20(24(33)12-19)27-21(29(41)37-25(13-26(34)40)17-1-4-23(32)22(31)11-17)15-35-28(27)18-14-36-39(16-18)6-5-38-7-9-42-10-8-38/h1-4,11-12,14-16,25,35H,5-10,13H2,(H2,34,40)(H,37,41)/t25-/m0/s1
InChIKeyInChI1.06YZJAUYCZRMQXSE-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5
SMILESCACTVS3.385NC(=O)C[CH](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cnn(c4)CCN5CCOCC5)Cl)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cnn(c4)CCN5CCOCC5)Cl)F

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PDB entries from 2026-02-11

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