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- ChemComp-3X2: 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3X2
NameName: 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid

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Chemical information

Composition
Formula: C17H12ClN3O2S / Number of atoms: 36 / Formula weight: 357.814 / Formal charge: 0
Others

4ls1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3X2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LS1
History
Create componentAug 1, 2013
Initial releaseJul 23, 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(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
CACTVS 3.385OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+

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InChIKey

InChI 1.03DDEIFUOYHWEWSS-DJKKODMXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
OpenEye OEToolkits 1.7.62-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4ls1:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A312

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