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- ChemComp-GNJ: 4-hydroxy-8-sulfoquinoline-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: GNJ
NameName: 4-hydroxy-8-sulfoquinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C10H7NO6S / Number of atoms: 25 / Formula weight: 269.231 / Formal charge: 0
Others

6djg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DJG
History
Create componentMay 30, 2018
Modify value orderMay 30, 2018
Initial releaseMay 29, 2019
Other modificationJun 1, 2020
External linksUniChem / ChemSpider / CompTox / PubChem / SureChEMBL / 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(c2ncc(c(c2cc1)O)C(=O)O)S(O)(=O)=O
CACTVS 3.385OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)S(=O)(=O)O)ncc(c2O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)S(=O)(=O)O)ncc(c2O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H7NO6S/c12-9-5-2-1-3-7(18(15,16)17)8(5)11-4-6(9)10(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)

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InChIKey

InChI 1.03FKTVHRZETGCILU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-8-sulfoquinoline-3-carboxylic acid
OpenEye OEToolkits 2.0.64-oxidanyl-8-sulfo-quinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6djg:
Crystal structure of Tdp1 catalytic domain in complex with compound XZ503

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