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- ChemComp-HKB: ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HKB
NameName: ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide

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Chemical information

Composition
Formula: C22H18N2O6S / Number of atoms: 49 / Formula weight: 438.453 / Formal charge: 0
Others

5y65

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y65
History
Create componentAug 15, 2017
Initial releaseDec 5, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O

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InChI

InChI 1.03InChI=1S/C22H18N2O6S/c1-24(2)12-7-9-13(10-8-12)31(29,30)23-17-11-16-18(22(28)21(17)27)20(26)15-6-4-3-5-14(15)19(16)25/h3-11,23,27-28H,1-2H3

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InChIKey

InChI 1.03CJPMCWRDXYBEBQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5y65:
Phosphoglycerate mutase 1 complexed with a small molecule inhibitor KH2

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