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- ChemComp-HCK: 4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HCK
NameName: 4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid

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Chemical information

Composition
Formula: C18H14N2O4S / Number of atoms: 39 / Formula weight: 354.38 / Formal charge: 0
Others

5b0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B0X
History
Create componentNov 17, 2015
Initial releaseMar 30, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4COc1ccc(cc1)C(=O)Nc2ncc(s2)c3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4COc1ccc(cc1)C(=O)Nc2ncc(s2)c3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H14N2O4S/c1-24-14-8-6-12(7-9-14)16(21)20-18-19-10-15(25-18)11-2-4-13(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)

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InChIKey

InChI 1.03UPIVZLFKYMNZDG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5b0x:
Crystal structure of the CK2a/benzoic acid derivative complex

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