BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0F

Number of entries in BioLiP:

Chemical formula:

C15 H16 F3 N3

InChI:

InChI=1S/C15H16F3N3/c1-9-3-13(21-14(19)4-9)11-5-10(8-20-2)6-12(7-11)15(16,17)18/h3-7,20H,8H2,1-2H3,(H2,19,21)

InChIKey:

YJIPEJKUMNDXSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2)C(F)(F)F)CNC
CACTVS 3.385	CNCc1cc(cc(c1)C(F)(F)F)c2cc(C)cc(N)n2
ACDLabs 12.01	Cc1cc(nc(N)c1)c1cc(CNC)cc(c1)C(F)(F)F

Name:

(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine

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).