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- ChemComp-O8O: (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8O
NameName: (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione

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Chemical information

Composition
Formula: C25H19NO10S2 / Number of atoms: 57 / Formula weight: 557.549 / Formal charge: 0
Others

5smq
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: O8O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SMQ
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 12.01Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
CACTVS 3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O

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InChI

InChI 1.03InChI=1S/C25H19NO10S2/c27-19-6-5-15(7-20(19)28)37(33,34)14-3-1-13(2-4-14)12-26-18-10-23(31)21(29)8-16(18)17-9-22(30)24(32)11-25(17)38(26,35)36/h1-11,27-32H,12H2

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InChIKey

InChI 1.03BAXWNPHATMCEIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
OpenEye OEToolkits 2.0.76-[[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]methyl]-5,5-bis(oxidanylidene)benzo[c][1,2]benzothiazine-2,3,8,9-tetrol

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PDB-7fs5:
Structure of liver pyruvate kinase in complex with allosteric modulator 17

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