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- ChemComp-G9A: (2E)-pent-2-enedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: G9A
NameName: (2E)-pent-2-enedioic acid / Synonyms: Glutaconic acid

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Chemical information

Composition
Formula: C5H6O4 / Number of atoms: 15 / Formula weight: 130.099 / Formal charge: 0
Others

3wx9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WX9
History
Create componentAug 12, 2014
Initial releaseSep 24, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / 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 12.01O=C(O)\C=C\CC(=O)O
CACTVS 3.385OC(=O)CC=CC(O)=O
OpenEye OEToolkits 1.7.6C(C=CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C/C=C/C(O)=O
OpenEye OEToolkits 1.7.6C(/C=C/C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

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InChIKey

InChI 1.03XVOUMQNXTGKGMA-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-pent-2-enedioic acid
OpenEye OEToolkits 1.7.6(E)-pent-2-enedioic acid

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PDB entries

Showing all 1 items

PDB-3wx9:
Crystal structure of Pyrococcus horikoshii kynurenine aminotransferase in complex with PMP, GLA, 4AD, 2OG, GLU and KYA

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