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- ChemComp-HVS: (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate -

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Basic information

EntryDatabase: PDB chemical components / ID: HVS
NameName: (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate

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Chemical information

Composition
Formula: C13H11O4 / Number of atoms: 28 / Formula weight: 231.224 / Formal charge: -1
Others

6e6i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HVS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E6I
History
Create componentJul 26, 2018
Modify formal chargeJul 31, 2018
Other modificationJul 31, 2018
Initial releaseJan 30, 2019
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 12.01C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O-]
CACTVS 3.385CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-]

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SMILES CANONICAL

CACTVS 3.385CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O
OpenEye OEToolkits 2.0.6C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]

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InChI

InChI 1.03InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-

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InChIKey

InChI 1.03JCSKQBIZFFCCKU-UVTPKQPNSA-M

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SYSTEMATIC NAME

ACDLabs 12.01(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
OpenEye OEToolkits 2.0.6(1~{Z},3~{E})-3-methyl-6-oxidanyl-5,6-bis(oxidanylidene)-1-phenyl-hexa-1,3-dien-1-olate

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PDB entries

Showing all 1 items

PDB-6e6i:
Crystal structure of 4-methyl HOPDA bound to LigY from Sphingobium sp. strain SYK-6

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