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- ChemComp-7L9: 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7L9
NameName: 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid

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Chemical information

Composition
Formula: C14H9NO6 / Number of atoms: 30 / Formula weight: 287.224 / Formal charge: 0
Others

5tv9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7L9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TV9
History
Create componentNov 9, 2016
Initial releaseJun 13, 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

ACDLabs 12.01O=C(O)c1cccc(c1)c2c(cnc(c2)C(O)=O)C(=O)O
CACTVS 3.385OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)

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InChIKey

InChI 1.03NBVHLJGGHJLTGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
OpenEye OEToolkits 2.0.64-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid

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PDB entries

Showing all 3 items

PDB-6c5f:
Human D-Dopachrome tautomerase (D-DT)/ macrophage migration inhibitory factor 2 (MIF2) complexed with the selective inhibitor 4-CPPC

PDB-8vg5:
Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 4CPPC

PDB-8vg8:
Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) Bound to 4CPPC

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