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- ChemComp-I8Y: 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: I8Y
NameName: 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

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Chemical information

Composition
Formula: C14H9NO6S / Number of atoms: 31 / Formula weight: 319.289 / Formal charge: 0
Others

5sce

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCE
History
Create componentJan 24, 2022
Initial releaseMar 16, 2022
External linksUniChem / ChemSpider / ChEMBL / 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=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1N
CACTVS 3.385Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C14H9NO6S/c15-11-9(22(19,20)21)5-8-10(14(11)18)13(17)7-4-2-1-3-6(7)12(8)16/h1-5,18H,15H2,(H,19,20,21)

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InChIKey

InChI 1.03UJIPILVKRSZCAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
OpenEye OEToolkits 2.0.73-azanyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

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PDB entries

Showing all 1 items

PDB-5sce:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 55

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