BioLiP

PDB

BioLiP

PDB CCD ID:

XW5

Number of entries in BioLiP:

Chemical formula:

C18 H23 F2 N3 O

InChI:

InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)

InChIKey:

MITAAJQUUVCYOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC
ACDLabs 12.01	COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
CACTVS 3.385	COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1

Name:

6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-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).