SEQ2FUN

BioLiP

PDB CCD ID: A1BYN
Number of entries in BioLiP: 1
Chemical formula: C29 H34 F3 N7 O2
InChI: InChI=1S/C29H34F3N7O2/c1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24/h7-12,15-17H,6,13-14,18H2,1-5H3,(H,34,40)(H,33,35,36)
InChIKey: IGKYGCHLPDPQHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)CC(F)(F)F
ACDLabs 14.52CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(CC(F)(F)F)c2ccccc21
CACTVS 3.385CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(CC(F)(F)F)c4ccccc34)c(OC)cc1N(C)CCN(C)C
Name:Befotertinib, bound form
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).