BioLiP

PDB

BioLiP

PDB CCD ID:

KM7

Number of entries in BioLiP:

Chemical formula:

C19 H22 F N3

InChI:

InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22)

InChIKey:

YSCHBYRLJPUGBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C
CACTVS 3.385	CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
ACDLabs 12.01	c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N

Name:

6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4557453

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).