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SummaryGeometryRelated PDB entries

A1CE0

Summary
Name:(2S)-2-amino-2-(1-{(5M)-5-[3,5-dichloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-N-methylacetamide
Formula:C26 H27 Cl2 N7 O
Formal charge:0
Formula weight:524.445 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-2-amino-2-(1-{(5M)-5-[3,5-dichloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-N-methylacetamide
OpenEye OEToolkits3.1.0.0(2~{S})-2-azanyl-2-[1-[5-[3,5-bis(chloranyl)-6-(1-methylpyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl]piperidin-4-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cn1ccc(n1)c1nc(c2cccc3c2ccnc3N2CCC(CC2)C(N)C(=O)NC)c(Cl)cc1Cl
InChIInChI1.06InChI=1S/C26H27Cl2N7O/c1-30-26(36)22(29)15-7-12-35(13-8-15)25-18-5-3-4-17(16(18)6-10-31-25)23-19(27)14-20(28)24(32-23)21-9-11-34(2)33-21/h3-6,9-11,14-15,22H,7-8,12-13,29H2,1-2H3,(H,30,36)/t22-/m0/s1
InChIKeyInChI1.06XOZZIKVERFKUOI-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)[C@@H](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5
SMILESCACTVS3.385CNC(=O)[CH](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CNC(=O)[C@H](C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5ccn(n5)C)Cl)Cl)N
SMILESOpenEye OEToolkits3.1.0.0CNC(=O)C(C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5ccn(n5)C)Cl)Cl)N

248942

PDB entries from 2026-02-11

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