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- ChemComp-8G0: benzene-1,3-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8G0
NameName: benzene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C8H6O4 / Number of atoms: 18 / Formula weight: 166.131 / Formal charge: 0
Others

5xw0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8G0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XW0
History
Create componentJun 30, 2017
Initial releaseMar 21, 2018
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

CACTVS 3.385OC(=O)c1cccc(c1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(c1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

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InChIKey

InChI 1.03QQVIHTHCMHWDBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6benzene-1,3-dicarboxylic acid

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PDB entries

Showing all 3 items

PDB-5xw0:
Crystal Structure of Aspergillus niger Glutamate Dehydrogenase Complexed With Isophthalate and NADPH

PDB-8s39:
Crystal structure of Medicago truncatula glutamate dehydrogenase 2 in complex with isophthalic acid and NAD

PDB-9ioy:
Isophthalate dioxygenase in complex with isophthalate

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