SEQ2FUN

BioLiP

PDB CCD ID: A1AU7
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F N4 O5 S
InChI: InChI=1S/C16H19FN4O5S/c1-11-10-14(25-2)19-15(18-11)20-16(22)21-27(23,24)13-7-4-3-6-12(13)26-9-5-8-17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,18,19,20,21,22)
InChIKey: YPVHDUAVXIICMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCCF)OC
ACDLabs 12.01O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCCF
CACTVS 3.385COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCF)n1
Name:2-(3-fluoropropoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]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).