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BioLiP

PDB CCD ID: PV0
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N O6 S
InChI: InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1O)O)S(=O)(=O)N2Cc3cc(cc(c3C2)O)O
CACTVS 3.385Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3cc(O)cc(O)c3C2
ACDLabs 12.01O=S(=O)(c1ccc(O)cc1O)N3Cc2cc(O)cc(O)c2C3
Name:2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol
ChEMBL: CHEMBL4082531
ZINC: ZINC000095920683
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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