SEQ2FUN

BioLiP

PDB CCD ID: 6BC
Number of entries in BioLiP: 2
Chemical formula: C14 H9 Cl N4 O
InChI: InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2
InChIKey: HOHNWEMSRSQMGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl
CACTVS 3.352Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3
Name:5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL2289489
ZINC: ZINC000095920851
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).