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- ChemComp-QU4: 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: QU4
NameName: 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
Synonyms: Aurintricarboxylic acid
Commentinhibitor*YM

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Chemical information

Composition
Formula: C22H14O9 / Number of atoms: 45 / Formula weight: 422.341 / Formal charge: 0
Others

6vba

Type: non-polymer / PDB classification: HETAIN / Three letter code: QU4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VBA
History
Create componentDec 19, 2019
Modify synonymsJun 5, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 12.01c1c(O)c(cc(c1)/C(c2ccc(c(c2)C(O)=O)O)=C3/C=CC(C(=C3)C(O)=O)=O)C(O)=O
CACTVS 3.385OC(=O)c1cc(ccc1O)C(c2ccc(O)c(c2)C(O)=O)=C3C=CC(=O)C(=C3)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C(=O)O)c3ccc(c(c3)C(=O)O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(ccc1O)C(\c2ccc(O)c(c2)C(O)=O)=C3/C=CC(=O)C(=C3)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C(=O)O)c3ccc(c(c3)C(=O)O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)

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InChIKey

InChI 1.03GIXWDMTZECRIJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
OpenEye OEToolkits 2.0.75-[(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-6vba:
Structure of human Uracil DNA Glycosylase (UDG) bound to Aurintricarboxylic acid (ATA)

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