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- ChemComp-JS3: 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JS3
NameName: 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C15H11ClN2OS / Number of atoms: 31 / Formula weight: 302.779 / Formal charge: 0
Others

4js3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JS3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JS3
History
Create componentApr 8, 2013
Initial releaseMar 26, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(c1sc(Cl)nc1C)Nc3cc2ccccc2cc3
CACTVS 3.370Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)Cl)C(=O)Nc2ccc3ccccc3c2

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SMILES CANONICAL

CACTVS 3.370Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)Cl)C(=O)Nc2ccc3ccccc3c2

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InChI

InChI 1.03InChI=1S/C15H11ClN2OS/c1-9-13(20-15(16)17-9)14(19)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,18,19)

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InChIKey

InChI 1.03JUNYYPFCTFDDHR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.7.62-chloranyl-4-methyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4js3:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 057

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