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SummaryGeometryRelated PDB entries

RW9

Summary
Name:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
Formula:C24 H21 Cl N4 O3
Formal charge:0
Formula weight:448.902 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
InChIInChI1.06InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1
InChIKeyInChI1.06ZIZXURDLSUGNHT-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
SMILESCACTVS3.385CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl
SMILESOpenEye OEToolkits2.0.7CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl

226707

건을2024-10-30부터공개중

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