SEQ2FUN

BioLiP

PDB CCD ID: 4VT
Number of entries in BioLiP: 3
Chemical formula: C14 H10 N4 O
InChI: InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2
InChIKey: RAGSEECOXCGMEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2
ACDLabs 12.01O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N
Name:5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL3617090
ZINC: ZINC000100633310
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).