SEQ2FUN

BioLiP

PDB CCD ID: 7F5
Number of entries in BioLiP: 4
Chemical formula: C19 H22 F N5
InChI: InChI=1S/C19H22FN5/c1-15-13-22-14-25(15)19-23-11-8-18(24-19)7-10-21-9-3-5-16-4-2-6-17(20)12-16/h2,4,6,8,11-14,21H,3,5,7,9-10H2,1H3
InChIKey: XNNXUOKGLOGLRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F
CACTVS 3.385Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
ACDLabs 12.01Fc1cccc(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C
Name:3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
ChEMBL: CHEMBL3547160
ZINC: ZINC000263621227
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).