SEQ2FUN

BioLiP

PDB CCD ID: A1AUL
Number of entries in BioLiP: 1
Chemical formula: C15 H17 Cl N4 O5 S
InChI: InChI=1S/C15H17ClN4O5S/c1-10-9-13(24-2)18-14(17-10)19-15(21)20-26(22,23)12-6-4-3-5-11(12)25-8-7-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21)
InChIKey: GNORLOQNBSLCCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCCl
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCCl)OC
CACTVS 3.385COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1
Name:2-(2-chloroethoxy)-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).