BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0B

Number of entries in BioLiP:

Chemical formula:

C14 H15 F2 N3

InChI:

InChI=1S/C14H15F2N3/c1-8-3-12(19-13(17)4-8)10-5-9(7-18-2)6-11(15)14(10)16/h3-6,18H,7H2,1-2H3,(H2,17,19)

InChIKey:

XVCKDVNNJHQEHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNC
CACTVS 3.385	CNCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2
ACDLabs 12.01	Cc1cc(nc(N)c1)c1cc(CNC)cc(F)c1F

Name:

(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-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).