BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN4

Number of entries in BioLiP:

Chemical formula:

C18 H23 F2 N3 O

InChI:

InChI=1S/C18H23F2N3O/c1-4-23(3)6-5-13-9-15(19)18(20)16(10-13)24-11-14-7-12(2)8-17(21)22-14/h7-10H,4-6,11H2,1-3H3,(H2,21,22)

InChIKey:

KKUQEGIUSYLMKC-UHFFFAOYSA-N

SMILES:

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

Name:

6-[(5-{2-[ethyl(methyl)amino]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).