BioLiP

PDB

BioLiP

PDB CCD ID:

5YK

Number of entries in BioLiP:

Chemical formula:

C20 H18 F N3 O2

InChI:

InChI=1S/C20H18FN3O2/c1-13(14-4-3-5-17(10-14)26-2)24-20(25)16-6-7-18(23-12-16)15-8-9-22-19(21)11-15/h3-13H,1-2H3,(H,24,25)/t13-/m1/s1

InChIKey:

HZBPSQIDFQPUKG-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)[CH](C)NC(=O)c2ccc(nc2)c3ccnc(F)c3
CACTVS 3.385	COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(nc2)c3ccnc(F)c3
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(nc2)c3ccnc(c3)F
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)OC)NC(=O)c2ccc(nc2)c3ccnc(c3)F

Name:

6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide

ChEMBL:

CHEMBL5176687

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).