BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0K

Number of entries in BioLiP:

Chemical formula:

C15 H17 F2 N3

InChI:

InChI=1S/C15H17F2N3/c1-9-4-13(19-14(18)5-9)11-6-10(8-20(2)3)7-12(16)15(11)17/h4-7H,8H2,1-3H3,(H2,18,19)

InChIKey:

ZPIMILKLEUONLM-UHFFFAOYSA-N

SMILES:

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

Name:

(6M)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-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).