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- ChemComp-C1E: (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C1E
NameName: (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

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Chemical information

Composition
Formula: C12H9ClO4 / Number of atoms: 26 / Formula weight: 252.65 / Formal charge: 0
Others

2rht

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RHT
History
Create componentNov 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / 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

ACDLabs 10.04O=C(\C=CC(/Cl)=C(/O)C(=O)O)c1ccccc1
CACTVS 3.341OC(=O)C(O)=C(Cl)C=CC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)C=CC(=C(C(=O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)C(/O)=C(Cl)\C=C\C(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)\C=C\C(=C(/C(=O)O)\O)\Cl

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InChI

InChI 1.03InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-

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InChIKey

InChI 1.03IBJDCVXDXGFGIO-FKTQTOOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
OpenEye OEToolkits 1.5.0(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic acid

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PDB entries

Showing all 2 items

PDB-2rht:
Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3-Cl HOPDA

PDB-4lxh:
Crystal Structure of the S105A mutant of a carbon-carbon bond hydrolase, DxnB2 from Sphingomonas wittichii RW1, in complex with 3-Cl HOPDA

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