SEQ2FUN

BioLiP

PDB CCD ID: L7R
Number of entries in BioLiP: 2
Chemical formula: C15 H18 F N5 O2 S
InChI: InChI=1S/C15H18FN5O2S/c1-20(2)24(22,23)21-8-11(9-21)14-13(7-18-15(17)19-14)10-3-5-12(16)6-4-10/h3-7,11H,8-9H2,1-2H3,(H2,17,18,19)
InChIKey: XRIFZYNLQSZNGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F
ACDLabs 12.01O=S(=O)(N(C)C)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
CACTVS 3.385CN(C)[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3
Name:3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide
ChEMBL: CHEMBL3448145
ZINC: ZINC000257331089
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).