BioLiP

PDB

BioLiP

PDB CCD ID:

A1AB1

Number of entries in BioLiP:

Chemical formula:

C25 H21 F2 N3 O6

InChI:

InChI=1S/C25H21F2N3O6/c1-33-20-3-5-28-13-16(20)25(32)30-14-9-17(26)24(18(27)10-14)36-21-4-6-29-19-12-22(34-2)23(11-15(19)21)35-8-7-31/h3-6,9-13,31H,7-8H2,1-2H3,(H,30,32)

InChIKey:

RKCHWRYEFHSLOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F
CACTVS 3.385	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO
ACDLabs 12.01	O=C(Nc1cc(F)c(Oc2ccnc3cc(OC)c(OCCO)cc32)c(F)c1)c1cnccc1OC

Name:

N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-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).