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- ChemComp-ODL: N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ODL
NameName: N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide

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Chemical information

Composition
Formula: C20H19NO4S / Number of atoms: 45 / Formula weight: 369.434 / Formal charge: 0
Others

5sn3
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: ODL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SN3
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 12.01O=S(=O)(NCc1ccc(Cc2ccc(O)c(O)c2)cc1)c1ccccc1
CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccccc3)cc2)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)Cc3ccc(c(c3)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccccc3)cc2)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)Cc3ccc(c(c3)O)O

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InChI

InChI 1.03InChI=1S/C20H19NO4S/c22-19-11-10-17(13-20(19)23)12-15-6-8-16(9-7-15)14-21-26(24,25)18-4-2-1-3-5-18/h1-11,13,21-23H,12,14H2

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InChIKey

InChI 1.03QNXMAYYQTOPLQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB-7fsc:
Structure of liver pyruvate kinase in complex with allosteric modulator 42

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