Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

RRU

Summary
Name:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
Formula:C26 H23 Cl N4 O3 S
Formal charge:0
Formula weight:507.004 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'-pyrrolidine]-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'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc32)C1
InChIInChI1.06InChI=1S/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1
InChIKeyInChI1.06ZFIJDHJQBMZSSD-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(C[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N
SMILESCACTVS3.385Clc1ccc2CN(C[C]3(CCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(CC6)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon