SEQ2FUN

BioLiP

PDB CCD ID: A1D5L
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N6 O4 S
InChI: InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
InChIKey: FJHHZXWJVIEFGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(C)cnc1N[S](=O)(=O)c2cccnc2c3ccc(cc3)c4ocnn4
OpenEye OEToolkits 2.0.7Cc1cnc(c(n1)OC)NS(=O)(=O)c2cccnc2c3ccc(cc3)c4nnco4
Name:Zibotentan
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).