SEQ2FUN

BioLiP

PDB CCD ID: 4VS
Number of entries in BioLiP: 2
Chemical formula: C10 H10 N4 O
InChI: InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3
InChIKey: BEASIHRTQREINR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC1=CC(=O)n2nc(C)c(C#N)c2N1
ACDLabs 12.01N#Cc1c2n(nc1C)C(=O)C=C(N2)CC
OpenEye OEToolkits 1.9.2CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1
Name:5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL3617091
ZINC: ZINC000101207850
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).