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- ChemComp-N5Q: 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: N5Q
NameName: 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C20H14N2O3S / Number of atoms: 40 / Formula weight: 362.402 / Formal charge: 0
Others

6tew

Type: non-polymer / PDB classification: HETAIN / Three letter code: N5Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TEW
History
Create componentNov 12, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385OC(=O)c1ccc(Nc2scc(n2)c3ccc4ccccc4c3)cc1O
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3csc(n3)Nc4ccc(c(c4)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(Nc2scc(n2)c3ccc4ccccc4c3)cc1O
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3csc(n3)Nc4ccc(c(c4)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H14N2O3S/c23-18-10-15(7-8-16(18)19(24)25)21-20-22-17(11-26-20)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,23H,(H,21,22)(H,24,25)

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InChIKey

InChI 1.03HUECFCSRZKSRJF-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6tew:
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27

PDB-6ypg:
Crystal Structure of CK2alpha with Compound 2 bound to second crystal form

PDB-6yph:
Crystal Structure of CK2alpha with Compound 2 bound

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