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- ChemComp-I9C: methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: I9C
NameName: methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate

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Chemical information

Composition
Formula: C17H13NO7S / Number of atoms: 39 / Formula weight: 375.353 / Formal charge: 0
Others

5sch

Type: non-polymer / PDB classification: HETAIN / Three letter code: I9C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCH
History
Create componentJan 24, 2022
Initial releaseMar 16, 2022
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(OC)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
CACTVS 3.385COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
OpenEye OEToolkits 2.0.7COC(=O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c3ccccc3C2=O

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SMILES CANONICAL

CACTVS 3.385COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
OpenEye OEToolkits 2.0.7COC(=O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c3ccccc3C2=O

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InChI

InChI 1.03InChI=1S/C17H13NO7S/c1-25-15(20)8-18-26(23,24)14-7-12-11(6-13(14)19)16(21)9-4-2-3-5-10(9)17(12)22/h2-7,18-19H,8H2,1H3

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InChIKey

InChI 1.03ICZKTIFKJAHTGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
OpenEye OEToolkits 2.0.7methyl 2-[[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]ethanoate

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PDB entries

Showing all 1 items

PDB-5sch:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 100

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