BioLiP

PDB

BioLiP

PDB CCD ID:

0GD

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N3

InChI:

InChI=1S/C21H22FN3/c1-15-11-20(25-21(23)12-15)18-7-5-17(6-8-18)14-24-10-9-16-3-2-4-19(22)13-16/h2-8,11-13,24H,9-10,14H2,1H3,(H2,23,25)

InChIKey:

YIRCIVHQWVHKOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2
ACDLabs 12.01	Fc1cccc(c1)CCNCc3ccc(c2nc(N)cc(c2)C)cc3
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)F

Name:

6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine

ZINC:

ZINC000263621277

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).