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- ChemComp-PRE: PREPHENIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PRE
NameName: prephenic acid

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Chemical information

Composition
Formula: C10H10O6 / Number of atoms: 26 / Formula weight: 226.183 / Formal charge: 0
Others

1com

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PRE / Model coordinates PDB-ID: 1COM
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / 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

ACDLabs 10.04O=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O
CACTVS 3.341O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O
OpenEye OEToolkits 1.5.0C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
OpenEye OEToolkits 1.5.0C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+

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InChIKey

InChI 1.03FPWMCUPFBRFMLH-XGAOUMNUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04cis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
OpenEye OEToolkits 1.5.04-hydroxy-1-(3-hydroxy-2,3-dioxo-propyl)cyclohexa-2,5-diene-1-carboxylic acid

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PDB entries

Showing all 4 items

PDB-1com:
THE MONOFUNCTIONAL CHORISMATE MUTASE FROM BACILLUS SUBTILIS: STRUCTURE DETERMINATION OF CHORISMATE MUTASE AND ITS COMPLEXES WITH A TRANSITION STATE ANALOG AND PREPHENATE, AND IMPLICATIONS ON THE MECHANISM OF ENZYMATIC REACTION

PDB-3zp7:
Arg90Cit chorismate mutase of Bacillus subtilis in complex with chorismate and prephenate

PDB-5j6f:
Crystal structure of DAH7PS-CM complex from Geobacillus sp. with prephenate

PDB-6al9:
Crystal structure of chorismate mutase from Helicobacter pylori in complex with prephenate

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