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- ChemComp-164: 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 164
NameName: 2-(3-carboxypropionyl)-6-hydroxy-cyclohexa-2,4-diene carboxylic acid

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Chemical information

Composition
Formula: C11H12O6 / Number of atoms: 29 / Formula weight: 240.209 / Formal charge: 0
Others

1r6w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 164 / Model coordinates PDB-ID: 1R6W
History
Create componentNov 19, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / HMDB / KEGG_Ligand / Nikkaji / 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(C1=CC=CC(O)C1C(=O)O)CCC(=O)O
CACTVS 3.341O[CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

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InChIKey

InChI 1.03QJYRAJSESKVEAE-PSASIEDQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
OpenEye OEToolkits 1.5.0(1R,6R)-6-hydroxy-2-(4-hydroxy-4-oxo-butanoyl)cyclohexa-2,4-diene-1-carboxylic acid

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PDB entries

Showing all 3 items

PDB-1r6w:
Crystal structure of the K133R mutant of o-Succinylbenzoate synthase (OSBS) from Escherichia coli. Complex with SHCHC

PDB-4myd:
1.37 Angstrom Crystal Structure of E. Coli 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase (MenH) in complex with SHCHC

PDB-4mys:
1.4 Angstrom Crystal Structure of 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase with SHCHC and Pyruvate

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