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- ChemComp-OE0: N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybe... -

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Basic information

EntryDatabase: PDB chemical components / ID: OE0
NameName: N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide

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Chemical information

Composition
Formula: C20H19NO6S / Number of atoms: 47 / Formula weight: 401.433 / Formal charge: 0
Others

5sn1
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: OE0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SN1
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)NCc1ccc(Cc2ccc(O)c(O)c2)cc1
CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O

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InChI

InChI 1.03InChI=1S/C20H19NO6S/c22-17-7-5-15(10-19(17)24)9-13-1-3-14(4-2-13)12-21-28(26,27)16-6-8-18(23)20(25)11-16/h1-8,10-11,21-25H,9,12H2

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InChIKey

InChI 1.03WNFFMCJBFDREPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[[4-[[3,4-bis(oxidanyl)phenyl]methyl]phenyl]methyl]-3,4-bis(oxidanyl)benzenesulfonamide

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PDB entries

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PDB-7fsb:
Structure of liver pyruvate kinase in complex with allosteric modulator 41

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