SEQ2FUN

BioLiP

PDB CCD ID: 6E8
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N4 O
InChI: InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3
InChIKey: UHVUUCAAVHIPKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C
CACTVS 3.385CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O
ACDLabs 12.01c2nn1C(=O)C(C(C)C)=C(C)Nc1c2C#N
Name:5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL4468119
ZINC: ZINC000126409148
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).