SEQ2FUN

BioLiP

PDB CCD ID: ZOA
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O4 S2
InChI: InChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29)
InChIKey: INPDIBARMWLENP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cnc2c(cnn2c1C)NC(=S)NCc3ccc(cc3)S(=O)(=O)N
CACTVS 3.385CCOC(=O)c1cnc2n(ncc2NC(=S)NCc3ccc(cc3)[S](N)(=O)=O)c1C
ACDLabs 12.01NS(=O)(=O)c1ccc(cc1)CNC(=S)Nc1cnn2c(C)c(cnc12)C(=O)OCC
Name:ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
ChEMBL: CHEMBL4846275
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).