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- ChemComp-TRA: ACONITATE ION -

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Basic information

EntryDatabase: PDB chemical components / ID: TRA
NameName: aconitate ion

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Chemical information

Composition
Formula: C6H3O6 / Number of atoms: 15 / Formula weight: 171.084 / Formal charge: -3
Others

1aco

Type: NON-POLYMER / PDB classification: HETAI / Three letter code: TRA / Model coordinates PDB-ID: 1ACO
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / Metabolights / PubChem / Rhea / 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 10.04[O-]C(=O)CC(=C\C([O-])=O)/C(=O)[O-]
CACTVS 3.341[O-]C(=O)CC(=CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+

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InChIKey

InChI 1.03GTZCVFVGUGFEME-HNQUOIGGSA-K

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SYSTEMATIC NAME

ACDLabs 10.04(1E)-prop-1-ene-1,2,3-tricarboxylate
OpenEye OEToolkits 1.5.0(E)-prop-1-ene-1,2,3-tricarboxylate

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PDB entries

Showing all 2 items

PDB-1aco:
CRYSTAL STRUCTURE OF ACONITASE WITH TRANSACONITATE BOUND

PDB-1l5j:
CRYSTAL STRUCTURE OF E. COLI ACONITASE B.

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