SEQ2FUN

BioLiP

PDB CCD ID: A1BYK
Number of entries in BioLiP: 1
Chemical formula: C28 H33 F3 N8 O2
InChI: InChI=1S/C28H33F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h7-12,15-16H,6,13-14,17H2,1-5H3,(H,33,40)(H,32,34,35)
InChIKey: GAOWQJSMJRWONJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(=O)Nc1cc(c(nc1N(C)CCN(C)C)OCC(F)(F)F)Nc2nccc(n2)c3cn(c4c3cccc4)C
CACTVS 3.385CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OCC(F)(F)F)nc1N(C)CCN(C)C
ACDLabs 14.52CN(C)CCN(C)c1nc(OCC(F)(F)F)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(C)c2ccccc21
Name:Alflutinib, 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).