BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZU

Number of entries in BioLiP:

Chemical formula:

C31 H31 F3 N6 O4

InChI:

InChI=1S/C31H31F3N6O4/c32-31(33,34)44-23-12-20(13-24-17-38-19-43-24)11-21(14-23)16-36-6-1-2-9-42-10-8-39-30-26-5-7-37-18-27(26)25-4-3-22(29(35)41)15-28(25)40-30/h3-5,7,11-12,14-15,17-19,36H,1-2,6,8-10,13,16H2,(H2,35,41)(H,39,40)

InChIKey:

MTIHHEYRFCWOGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4ocnc4)cc(OC(F)(F)F)c3)c5ccncc25
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)Cc5cnco5
ACDLabs 14.52	NC(=O)c1ccc2c3cnccc3c(nc2c1)NCCOCCCCNCc1cc(cc(OC(F)(F)F)c1)Cc1cnco1

Name:

5-[(2-{4-[({3-[(1,3-oxazol-5-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide

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).