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SummaryGeometryRelated PDB entries

S7U

Summary
Name:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
Formula:C27 H25 Cl N4 O3 S
Formal charge:0
Formula weight:521.03 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
OpenEye OEToolkits2.0.71-[[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-piperidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCCN(C2=O)c2cncc3ccccc32)C1
InChIInChI1.06InChI=1S/C27H25ClN4O3S/c28-21-7-6-20-15-31(36(34,35)18-26(16-29)9-10-26)17-27(23(20)12-21)8-3-11-32(25(27)33)24-14-30-13-19-4-1-2-5-22(19)24/h1-2,4-7,12-14H,3,8-11,15,17-18H2/t27-/m1/s1
InChIKeyInChI1.06KBMBYPWORLDFDP-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N
SMILESCACTVS3.385Clc1ccc2CN(C[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N

218853

PDB entries from 2024-04-24

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