BioLiP

PDB

BioLiP

PDB CCD ID:

A1COA

Number of entries in BioLiP:

Chemical formula:

C19 H25 F2 N3 O

InChI:

InChI=1S/C19H25F2N3O/c1-4-24(5-2)7-6-14-10-16(20)19(21)17(11-14)25-12-15-8-13(3)9-18(22)23-15/h8-11H,4-7,12H2,1-3H3,(H2,22,23)

InChIKey:

LFXFIXSVMRZERO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 3.1.0.0	CCN(CC)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)C
ACDLabs 14.52	Cc1cc(COc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1

Name:

6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}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).