BioLiP

PDB

BioLiP

PDB CCD ID:

K81

Number of entries in BioLiP:

Chemical formula:

C25 H25 F3 N4 O4

InChI:

InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)

InChIKey:

UEPXBTCUIIGYCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O)c4ccnc(c4)C(F)(F)F
ACDLabs 12.01	c1(nc(OCCO)cc(c1)c2c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CCOCC4
CACTVS 3.385	Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1c3cc(OCCO)nc(c3)N4CCOCC4

Name:

N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide

ChEMBL:

CHEMBL4583691

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).