SEQ2FUN

BioLiP

PDB CCD ID: HKT
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F N3 O2 S
InChI: InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
InChIKey: BFDBKMOZYNOTPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F
CACTVS 3.385CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
Name:1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine;
Vonoprazan
ChEMBL: CHEMBL2079130
DrugBank: DB11739
ZINC: ZINC000034842823
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).