BioLiP

PDB

BioLiP

PDB CCD ID:

KL1

Number of entries in BioLiP:

Chemical formula:

C19 H25 F2 N3

InChI:

InChI=1S/C19H25F2N3/c1-13-9-16(23-18(22)10-13)7-6-15-11-14(5-4-8-24(2)3)12-17(20)19(15)21/h9-12H,4-8H2,1-3H3,(H2,22,23)

InChIKey:

IOUZWWFXRZKIKT-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL4440481

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).