SEQ2FUN

BioLiP

PDB CCD ID: LZB
Number of entries in BioLiP: 1
Chemical formula: C10 H10 Cl N5
InChI: InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
InChIKey: HFTLYNKTSANXFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)Nc1cc(Cl)nc2n1ncc2C#N
ACDLabs 10.04N#Cc1cnn2c(cc(Cl)nc12)NC(C)C
OpenEye OEToolkits 1.5.0CC(C)Nc1cc(nc2n1ncc2C#N)Cl
Name:5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL: CHEMBL458926
DrugBank: DB08139
ZINC: ZINC000038993085
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).