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- ChemComp-C0V: (2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: C0V
NameName: (2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid

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Chemical information

Composition
Formula: C14H10O4 / Number of atoms: 28 / Formula weight: 242.227 / Formal charge: 0
Others

6axb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AXB
History
Create componentSep 7, 2017
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / Nikkaji / 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

ACDLabs 12.01c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O
CACTVS 3.385OC(=O)C(O)=CC(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)C(=O)C=C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C(O)=C\C(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O

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InChI

InChI 1.03InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-

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InChIKey

InChI 1.03MXSFSJCCMVMMQM-JYRVWZFOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
OpenEye OEToolkits 2.0.6(~{Z})-4-naphthalen-2-yl-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-6axb:
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-naphthyldiketoacid

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