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SummaryGeometryRelated PDB entries

RPZ

Summary
Name:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
Formula:C24 H23 Cl N4 O2
Formal charge:0
Formula weight:434.918 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
OpenEye OEToolkits2.0.72-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc32)C1
InChIInChI1.06InChI=1S/C24H23ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)/t24-/m1/s1
InChIKeyInChI1.06KZHDXVVSRJEQJU-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C3=O)c4cncc5ccccc45)C1
SMILESCACTVS3.385CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(CCN(C3=O)c4cncc5ccccc45)C1
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl
SMILESOpenEye OEToolkits2.0.7CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl

222926

数据于2024-07-24公开中

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