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- ChemComp-9JX: (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9JX
NameName: (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

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Chemical information

Composition
Formula: C24H23ClN4O2S / Number of atoms: 55 / Formula weight: 466.983 / Formal charge: 0
Others

5zun

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9JX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZUN
History
Create componentMay 18, 2018
Initial releaseOct 17, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c5c(c1cccc(c1)N2C(=O)CC(C2)N4CCN(C(c3nccs3)=O)CC4)c(ccc5)Cl
CACTVS 3.385Clc1ccccc1c2cccc(c2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5sccn5
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cccc(c2)N3CC(CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccccc1c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5sccn5
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OFKDHTKARMXLGB-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
OpenEye OEToolkits 2.0.6(4~{R})-1-[3-(2-chlorophenyl)phenyl]-4-[4-(1,3-thiazol-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one

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PDB entries

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PDB-5zun:
Crystal structure of human monoacylglycerol lipase in complex with compound 3l

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