SEQ2FUN

BioLiP

PDB CCD ID: QUW
Number of entries in BioLiP: 2
Chemical formula: C21 H22 F2 N4 O4
InChI: InChI=1S/C21H22F2N4O4/c22-14-6-5-13(16(23)9-14)11-26-20(29)17-18(24)15-8-12(4-2-1-3-7-28)10-25-19(15)27(31)21(17)30/h5-6,8-10,28,31H,1-4,7,11,24H2,(H,26,29)
InChIKey: KDSNFIUIIYYHGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCO)N
CACTVS 3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCO)cc13
Name:4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide
ChEMBL: CHEMBL4101122
ZINC: ZINC000263620641
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).