SEQ2FUN

BioLiP

PDB CCD ID: K4C
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N5 O2
InChI: InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
InChIKey: BPLSPMYRGHFGHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1c(c(n2c(n1)ncn2)c3ccncc3)C(=O)OCC
CACTVS 3.385CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC
Name:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
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).