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SummaryGeometryRelated PDB entries

RZF

Summary
Name:2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
Formula:C24 H20 Cl2 N4 O3
Formal charge:0
Formula weight:483.347 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-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'-(6-chloranylisoquinolin-4-yl)-1,2'-bis(oxidanylidene)spiro[3~{H}-isoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=O)NC)C(=O)c3ccc(Cl)cc32)C1=O
InChIInChI1.06InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1
InChIKeyInChI1.06JZJCSVMJFIAMQB-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O
SMILESCACTVS3.385CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl
SMILESOpenEye OEToolkits2.0.7CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl

218853

PDB entries from 2024-04-24

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