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- ChemComp-JBC: 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JBC
NameName: 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
Commentmedication, antiinflammatory*YM

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Chemical information

Composition
Formula: C14H10N2O6 / Number of atoms: 32 / Formula weight: 302.239 / Formal charge: 0
Others

7era

Type: non-polymer / PDB classification: HETAIN / Three letter code: JBC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ERA
History
Create componentMay 12, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / DailyMed / DrugBank / HMDB / KEGG_Ligand / Nikkaji / 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

CACTVS 3.385OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+

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InChIKey

InChI 1.03QQBDLJCYGRGAKP-FOCLMDBBSA-N

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PDB entries

Showing all 1 items

PDB-7era:
Crystal structure of human Biliverdin IX-beta reductase B with Olsalazine Sodium (OSS)

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