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- ChemComp-O8X: 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}b... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8X
NameName: 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C20H19NO7S2 / Number of atoms: 49 / Formula weight: 449.497 / Formal charge: 0
Others

5smr
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: O8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SMR
History
Create componentApr 27, 2022
Initial releaseApr 12, 2023
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 12.01Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
CACTVS 3.385Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O

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InChI

InChI 1.03InChI=1S/C20H19NO7S2/c22-15-2-1-3-17(12-15)29(25,26)16-6-4-14(5-7-16)10-11-21-30(27,28)18-8-9-19(23)20(24)13-18/h1-9,12-13,21-24H,10-11H2

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InChIKey

InChI 1.03WVXXJFOMKHHPNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[2-[4-(3-hydroxyphenyl)sulfonylphenyl]ethyl]-3,4-bis(oxidanyl)benzenesulfonamide

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PDB-7fs0:
Structure of liver pyruvate kinase in complex with allosteric modulator 8

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