SEQ2FUN

BioLiP

PDB CCD ID: A1BZ9
Number of entries in BioLiP: 1
Chemical formula: C28 H26 Cl F3 N4 O4
InChI: InChI=1S/C28H26ClF3N4O4/c29-23-11-17(3-6-25(23)40-28(30,31)32)13-33-8-1-2-10-39-19-15-36(16-19)26-21-7-9-34-14-22(21)20-5-4-18(27(37)38)12-24(20)35-26/h3-7,9,11-12,14,19,33H,1-2,8,10,13,15-16H2,(H,37,38)
InChIKey: KHQBJGWNPXLJQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52FC(F)(F)Oc1ccc(cc1Cl)CNCCCCOC1CN(C1)c1nc2cc(ccc2c2cnccc12)C(=O)O
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(N3CC(C3)OCCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1CNCCCCOC2CN(C2)c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F
Name:5-{3-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]azetidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid
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).