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- ChemComp-0GY: (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GY
NameName: (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

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Chemical information

Composition
Formula: C7H6O7 / Number of atoms: 20 / Formula weight: 202.118 / Formal charge: 0
Others

4d95
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0GY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D95
History
Create componentJan 13, 2012
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 12.01O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
CACTVS 3.370OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O

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InChI

InChI 1.03InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-

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InChIKey

InChI 1.03QWLUKZXOQAQUFQ-NAOWAUKJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 1.7.6(1E,3Z)-4-oxidanylbuta-1,3-diene-1,2,4-tricarboxylic acid

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PDB entries

Showing all 2 items

PDB-4di8:
CRYSTAL STRUCTURE OF THE D248A mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 8.5

PDB-4di9:
CRYSTAL STRUCTURE OF THE D248A mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 6.5

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