SEQ2FUN

BioLiP

PDB CCD ID: CJ4
Number of entries in BioLiP: 1
Chemical formula: C21 H27 F N8 O
InChI: InChI=1S/C21H27FN8O/c1-23-7-5-8-28(2)21-26-12-17(22)19(27-21)29-13-15(14-29)20(31)25-11-16-10-24-18-6-3-4-9-30(16)18/h3-4,6,9-10,12,15,23H,5,7-8,11,13-14H2,1-2H3,(H,25,31)
InChIKey: BEIRHRPFAQSBMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F
ACDLabs 12.01CNCCCN(C)c1nc(c(cn1)F)N4CC(C(=O)NCc2cnc3ccccn23)C4
CACTVS 3.385CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34
Name:1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide
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).