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SummaryGeometryRelated PDB entries

A1A8O

Summary
Name:(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
Formula:C25 H27 Cl2 N5 O
Formal charge:0
Formula weight:484.421 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits2.0.7(2~{S})-2-azanyl-2-[1-[5-[3,5-bis(chloranyl)pyridin-2-yl]isoquinolin-1-yl]piperidin-4-yl]-1-pyrrolidin-1-yl-ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NC(C(=O)N1CCCC1)C1CCN(CC1)c1nccc2c1cccc2c1ncc(Cl)cc1Cl
InChIInChI1.06InChI=1S/C25H27Cl2N5O/c26-17-14-21(27)23(30-15-17)19-4-3-5-20-18(19)6-9-29-24(20)31-12-7-16(8-13-31)22(28)25(33)32-10-1-2-11-32/h3-6,9,14-16,22H,1-2,7-8,10-13,28H2/t22-/m0/s1
InChIKeyInChI1.06XHMSDQXEIBTTBE-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385N[C@@H](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5
SMILESCACTVS3.385N[CH](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(ccnc2N3CCC(CC3)[C@@H](C(=O)N4CCCC4)N)c(c1)c5c(cc(cn5)Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1cc2c(ccnc2N3CCC(CC3)C(C(=O)N4CCCC4)N)c(c1)c5c(cc(cn5)Cl)Cl

236620

PDB entries from 2025-05-28

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