SEQ2FUN

BioLiP

PDB CCD ID: 6X9
Number of entries in BioLiP: 2
Chemical formula: C11 H12 N4 O
InChI: InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3
InChIKey: ZCAHZFVKTFERAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C
CACTVS 3.385CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O
Name:6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL4469878
ZINC: ZINC000100261253
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).