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- ChemComp-TRC: TRICARBALLYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: TRC
NameName: tricarballylic acid

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Chemical information

Composition
Formula: C6H8O6 / Number of atoms: 20 / Formula weight: 176.124 / Formal charge: 0
Others

5acn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TRC / Model coordinates PDB-ID: 5ACN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C(O)CC(C(=O)O)CC(=O)O
CACTVS 3.341OC(=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 3.341OC(=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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InChI

InChI 1.03InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

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InChIKey

InChI 1.03KQTIIICEAUMSDG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04propane-1,2,3-tricarboxylic acid
OpenEye OEToolkits 1.5.0propane-1,2,3-tricarboxylic acid

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PDB entries

Showing all 3 items

PDB-2pw0:
crystal structure of trans-aconitate bound to methylaconitate isomerase PrpF from Shewanella oneidensis

PDB-5acn:
STRUCTURE OF ACTIVATED ACONITASE. FORMATION OF THE (4FE-4S) CLUSTER IN THE CRYSTAL

PDB-6acn:
STRUCTURE OF ACTIVATED ACONITASE. FORMATION OF THE (4FE-4S) CLUSTER IN THE CRYSTAL

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