Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

9JX

Summary
Name:(4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
Formula:C24 H23 Cl N4 O2 S
Formal charge:0
Formula weight:466.983 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
OpenEye OEToolkits2.0.6(4~{R})-1-[3-(2-chlorophenyl)phenyl]-4-[4-(1,3-thiazol-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(c1cccc(c1)N2C(=O)CC(C2)N4CCN(C(c3nccs3)=O)CC4)c(ccc5)Cl
InChIInChI1.03InChI=1S/C24H23ClN4O2S/c25-21-7-2-1-6-20(21)17-4-3-5-18(14-17)29-16-19(15-22(29)30)27-9-11-28(12-10-27)24(31)23-26-8-13-32-23/h1-8,13-14,19H,9-12,15-16H2/t19-/m1/s1
InChIKeyInChI1.03OFKDHTKARMXLGB-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385Clc1ccccc1c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5sccn5
SMILESCACTVS3.385Clc1ccccc1c2cccc(c2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5sccn5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)c2cccc(c2)N3CC(CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon