SEQ2FUN

BioLiP

PDB CCD ID: A1BXA
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F N6 O6 S2
InChI: InChI=1S/C15H15FN6O6S2/c16-30(26,27)28-11-3-1-2-9(8-11)13(23)22-14(17)20-15(21-22)19-10-4-6-12(7-5-10)29(18,24)25/h1-8,26-27H,(H2,18,24,25)(H3,17,19,20,21)
InChIKey: VNMSMWQDKZDYKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)OS(O)(O)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N
ACDLabs 14.52O=C(c1cccc(OS(F)(O)O)c1)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3cccc(O[S](O)(O)F)c3
Name:4-{[5-amino-1-(3-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}benzoyl)-1H-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide
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).