BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZ3

Number of entries in BioLiP:

Chemical formula:

C27 H24 F5 N3 O5

InChI:

InChI=1S/C27H24F5N3O5/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-25-19-5-7-34-15-20(19)18-4-3-17(26(36)37)13-23(18)35-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,36,37)

InChIKey:

VQXFVWAFGKCRFO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)c4ccncc24
ACDLabs 14.52	FC(F)(F)Oc1c(F)cc(cc1F)CNCCCCOCCOc1nc2cc(ccc2c2cnccc12)C(=O)O
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C(=O)O)nc(c3c2cncc3)OCCOCCCCNCc4cc(c(c(c4)F)OC(F)(F)F)F

Name:

5-{2-[4-({[3,5-difluoro-4-(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).