BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0C

Number of entries in BioLiP:

Chemical formula:

C15 H17 F2 N3

InChI:

InChI=1S/C15H17F2N3/c1-9-5-13(20-14(18)6-9)11-7-10(3-4-19-2)8-12(16)15(11)17/h5-8,19H,3-4H2,1-2H3,(H2,18,20)

InChIKey:

NVUAHSFKXLOVDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(nc(N)c1)c1cc(CCNC)cc(F)c1F
CACTVS 3.385	CNCCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CCNC

Name:

(6M)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]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).