BioLiP

PDB

BioLiP

PDB CCD ID:

E2Z

Number of entries in BioLiP:

Chemical formula:

C17 H18 F N5

InChI:

InChI=1S/C17H18FN5/c18-15-3-1-2-14(12-15)4-7-19-8-5-16-6-9-21-17(22-16)23-11-10-20-13-23/h1-3,6,9-13,19H,4-5,7-8H2

InChIKey:

ZPTNPJCYGBTULC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3
ACDLabs 12.01	Fc1cccc(c1)CCNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385	Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1

Name:

2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine;
2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine

ChEMBL:

CHEMBL3547106

ZINC:

ZINC000263621351

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).