BioLiP

PDB

BioLiP

PDB CCD ID:

KMM

Number of entries in BioLiP:

Chemical formula:

C19 H24 F3 N3

InChI:

InChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)

InChIKey:

ZAJCMGYRPZNQGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01	c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F

Name:

6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4455796

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).