BioLiP

PDB

BioLiP

PDB CCD ID:

XVA

Number of entries in BioLiP:

Chemical formula:

C18 H21 F4 N3

InChI:

InChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24)

InChIKey:

MBNBALAHMQJWSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C(F)F
CACTVS 3.385	CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)C(F)F)c1
ACDLabs 12.01	FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1

Name:

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