BioLiP

PDB

BioLiP

PDB CCD ID:

KMV

Number of entries in BioLiP:

Chemical formula:

C18 H19 F2 N3

InChI:

InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)

InChIKey:

VPIZCATWBQGZCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC
ACDLabs 12.01	c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N

Name:

6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4454695

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).