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- ChemComp-O7X: (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: O7X
NameName: (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide

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Chemical information

Composition
Formula: C25H21NO9S2 / Number of atoms: 58 / Formula weight: 543.566 / Formal charge: 0
Others

5smt
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: O7X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SMT
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(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
CACTVS 3.385Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C25H21NO9S2/c27-17-2-1-3-19(11-17)36(32,33)18-7-4-15(5-8-18)14-26-37(34,35)25-13-24(31)23(30)12-20(25)16-6-9-21(28)22(29)10-16/h1-13,26-31H,14H2

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InChIKey

InChI 1.03OWFVZEKCACEGQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
OpenEye OEToolkits 2.0.72-[3,4-bis(oxidanyl)phenyl]-~{N}-[[4-(3-hydroxyphenyl)sulfonylphenyl]methyl]-4,5-bis(oxidanyl)benzenesulfonamide

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PDB entries

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PDB-7fs2:
Structure of liver pyruvate kinase in complex with allosteric modulator 13

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