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- ChemComp-3SH: ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SH
NameName: ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

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Chemical information

Composition
Formula: C19H17ClN2O2S / Number of atoms: 42 / Formula weight: 372.868 / Formal charge: 0
Others

4rli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RLI
History
Create componentOct 17, 2014
Other modificationMay 1, 2015
Initial releaseNov 4, 2015
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 12.01c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3
CACTVS 3.385CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3

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InChI

InChI 1.03InChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)

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InChIKey

InChI 1.03CVZNJBZNWNMDTG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
OpenEye OEToolkits 1.7.6ethyl 2-[(3-chloranyl-4-methyl-phenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

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PDB entries

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PDB-4rli:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A048

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