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BioLiP

PDB CCD ID: PV8
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N O5 S
InChI: InChI=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
InChIKey: WRKXOYGLVREKOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)CN(C2)S(=O)(=O)c3ccc(cc3O)O
CACTVS 3.385Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(O)cc3C2
ACDLabs 12.01O=S(=O)(c1ccc(O)cc1O)N3Cc2ccc(O)cc2C3
Name:4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol
ChEMBL: CHEMBL4062355
ZINC: ZINC000095920797
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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