BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN3

Number of entries in BioLiP:

Chemical formula:

C16 H19 F2 N3 O

InChI:

InChI=1S/C16H19F2N3O/c1-10-5-12(21-15(19)6-10)9-22-14-8-11(3-4-20-2)7-13(17)16(14)18/h5-8,20H,3-4,9H2,1-2H3,(H2,19,21)

InChIKey:

ZZDNZFBZKZFPJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCNC
ACDLabs 14.52	Cc1cc(COc2cc(CCNC)cc(F)c2F)nc(N)c1

Name:

6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-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).