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BioLiP

PDB CCD ID: QTJ
Number of entries in BioLiP: 1
Chemical formula: C12 H9 Cl F N O3 S
InChI: InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)14)18-8-1-4-10(5-2-8)19(15,16)17/h1-7H,(H2,15,16,17)
InChIKey: XBWNRHYUEDLQBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NS(c1ccc(cc1)Oc2cc(c(cc2)F)Cl)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1Oc2ccc(c(c2)Cl)F)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
Name:4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
ChEMBL: CHEMBL4643768
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)(download the PDF file).
  • 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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