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- ChemComp-PV8: 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: PV8
NameName: 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol

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Chemical information

Composition
Formula: C14H13NO5S / Number of atoms: 34 / Formula weight: 307.322 / Formal charge: 0
Others

4mpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MPE
History
Create componentSep 13, 2013
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / 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)(c1ccc(O)cc1O)N3Cc2ccc(O)cc2C3
CACTVS 3.385Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(O)cc3C2
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)CN(C2)S(=O)(=O)c3ccc(cc3O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(O)cc3C2
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)CN(C2)S(=O)(=O)c3ccc(cc3O)O

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InChI

InChI 1.03InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2

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InChIKey

InChI 1.03WRKXOYGLVREKOE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol
OpenEye OEToolkits 1.7.64-[(5-oxidanyl-1,3-dihydroisoindol-2-yl)sulfonyl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-4mpe:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS8

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