SEQ2FUN

BioLiP

PDB CCD ID: V07
Number of entries in BioLiP: 2
Chemical formula: C19 H21 F N4
InChI: InChI=1S/C19H21FN4/c1-14-12-18(23-10-4-2-3-5-11-23)24-19(22-14)17(13-21-24)15-6-8-16(20)9-7-15/h6-9,12-13H,2-5,10-11H2,1H3
InChIKey: MWBKFQJPGCZDRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
CACTVS 3.385Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
ACDLabs 12.01c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCCCCC4
Name:7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine;
MAC-0547630
ChEMBL: CHEMBL5080838
ZINC: ZINC000015839964
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).