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- ChemComp-N92: 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: N92
NameName: 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C16H11ClN2O3S / Number of atoms: 34 / Formula weight: 346.788 / Formal charge: 0
Others

6tgu

Type: non-polymer / PDB classification: HETAIN / Three letter code: N92 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TGU
History
Create componentNov 18, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / 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

CACTVS 3.385OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C16H11ClN2O3S/c17-10-3-1-9(2-4-10)13-8-23-16(19-13)18-11-5-6-12(15(21)22)14(20)7-11/h1-8,20H,(H,18,19)(H,21,22)

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InChIKey

InChI 1.03NSPLXNBEHSXYHJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tgu:
Crystal structure of human protein kinase CK2alpha'(CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor Cl-OH-3

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