BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0I

Number of entries in BioLiP:

Chemical formula:

C28 H30 F3 N3 O5

InChI:

InChI=1S/C28H30F3N3O5/c1-18-14-19(4-7-25(18)39-28(29,30)31)16-32-9-2-3-11-37-12-13-38-26-22-8-10-33-17-23(22)21-6-5-20(27(35)36)15-24(21)34-26/h4-7,10,14-15,32H,2-3,8-9,11-13,16-17H2,1H3,(H,35,36)

InChIKey:

BZUWWUCGXQJCJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(ccc1OC(F)(F)F)CNCCCCOCCOc2c3c(c4ccc(cc4n2)C(=O)O)CN=CC3
CACTVS 3.385	Cc1cc(CNCCCCOCCOc2nc3cc(ccc3c4CN=CCc24)C(O)=O)ccc1OC(F)(F)F
ACDLabs 14.52	FC(F)(F)Oc1ccc(cc1C)CNCCCCOCCOc1nc2cc(ccc2c2CN=CCc21)C(=O)O

Name:

5-{2-[4-({[3-methyl-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}-1,4-dihydrobenzo[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).