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- ChemComp-3JN: 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JN
NameName: 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
Synonyms: 3-carboxy-propenyl-phthalic acid

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Chemical information

Composition
Formula: C12H10O6 / Number of atoms: 28 / Formula weight: 250.204 / Formal charge: 0
Others

4r5h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5H
History
Create componentAug 27, 2014
Initial releaseDec 10, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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=C/c1cccc(C(=O)O)c1C(=O)O
CACTVS 3.385OC(=O)CC=Cc1cccc(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)C=CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)/C=C/CC(=O)O

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InChI

InChI 1.03InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+

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InChIKey

InChI 1.03IVICCMHKRTYMTD-DUXPYHPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 1.7.63-[(E)-4-oxidanyl-4-oxidanylidene-but-1-enyl]phthalic acid

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PDB entries

Showing all 1 items

PDB-4r5h:
Crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with Nicotinamide-Adenine-Dinucleotide-Phosphate and 3-carboxy-propenyl-phthalic acid

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