SEQ2FUN

BioLiP

PDB CCD ID: A1BZ4
Number of entries in BioLiP: 1
Chemical formula: C27 H25 Cl F3 N3 O5
InChI: InChI=1S/C27H25ClF3N3O5/c28-22-6-3-17(13-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36)
InChIKey: ZETRLMBMIJORIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(Cl)c(OC(F)(F)F)c3)c4ccncc24
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1CNCCCCOCCOc2c3ccncc3c4ccc(cc4n2)C(=O)O)OC(F)(F)F)Cl
ACDLabs 14.52FC(F)(F)Oc1cc(ccc1Cl)CNCCCCOCCOc1nc2cc(ccc2c2cnccc12)C(=O)O
Name:5-{2-[4-({[4-chloro-3-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}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).