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SummaryGeometryRelated PDB entries

A1CH5

Summary
Name:N-[(1S)-1-[3-(4-chlorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
Formula:C29 H22 Cl F2 N3 O2
Formal charge:0
Formula weight:517.954 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-[(1S)-1-[3-(4-chlorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
OpenEye OEToolkits3.1.0.0~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-(4-chlorophenyl)pyridin-2-yl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1ccc(cc1)c1cccnc1C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[NH]c2ccc(O)cc21
InChIInChI1.06InChI=1S/C29H22ClF2N3O2/c30-20-5-3-18(4-6-20)24-2-1-9-33-29(24)27(12-17-10-21(31)14-22(32)11-17)35-28(37)13-19-16-34-26-8-7-23(36)15-25(19)26/h1-11,14-16,27,34,36H,12-13H2,(H,35,37)/t27-/m0/s1
InChIKeyInChI1.06VWDVTOLVWGUBLC-MHZLTWQESA-N
SMILES_CANONICALCACTVS3.385Oc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1
SMILESCACTVS3.385Oc1ccc2[nH]cc(CC(=O)N[CH](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(nc1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O)c5ccc(cc5)Cl
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(nc1)C(Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O)c5ccc(cc5)Cl

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PDB entries from 2026-02-11

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