BioLiP

PDB

BioLiP

PDB CCD ID:

6J0

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N6

InChI:

InChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23)

InChIKey:

YCRYBRYYCUMKOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1
ACDLabs 12.01	Fc1cccc(c1)CCNCCNc2nc(ncc2)n3ccnc3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)F)CCNCCNc2ccnc(n2)n3ccnc3

Name:

N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine;
(N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluorophenethyl)ethane-1,2-diamine

ChEMBL:

CHEMBL3547141

ZINC:

ZINC000263621255

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).