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- ChemComp-4UJ: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UJ
NameName: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

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Chemical information

Composition
Formula: C16H11ClN2OS / Number of atoms: 32 / Formula weight: 314.789 / Formal charge: 0
Others

5bqg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4UJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BQG
History
Create componentMay 29, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c3cc(Cl)c(C(Nc1scc(n1)c2ccccc2)=O)cc3
CACTVS 3.385Clc1ccccc1C(=O)Nc2scc(n2)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2csc(n2)NC(=O)c3ccccc3Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccccc1C(=O)Nc2scc(n2)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2csc(n2)NC(=O)c3ccccc3Cl

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InChI

InChI 1.03InChI=1S/C16H11ClN2OS/c17-13-9-5-4-8-12(13)15(20)19-16-18-14(10-21-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)

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InChIKey

InChI 1.03FXJFKYBQUTVGOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
OpenEye OEToolkits 1.9.22-chloranyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-5bqg:
Crystal Structure of mPGES-1 Bound to an Inhibitor

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