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- ChemComp-AW6: 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)b... -

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Basic information

EntryDatabase: PDB chemical components / ID: AW6
NameName: 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C20H12ClNO6S / Number of atoms: 41 / Formula weight: 429.83 / Formal charge: 0
Others

6isn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AW6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ISN
History
Create componentNov 27, 2018
Initial releaseDec 11, 2019
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

ACDLabs 12.01N(S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
CACTVS 3.385Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H

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InChIKey

InChI 1.03MWTMFTAKBRZAHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-chloranyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6isn:
Phosphoglycerate mutase 1 complexed with a small molecule inhibitor

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