BioLiP

PDB

BioLiP

PDB CCD ID:

6SF

Number of entries in BioLiP:

Chemical formula:

C8 H9 Cl2 N O

InChI:

InChI=1S/C8H9Cl2NO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,3-4,11H2

InChIKey:

RXPLSUNVXZROEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCOc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.5	c1cc(c(cc1OCCN)Cl)Cl

Name:

2-[3,4-bis(chloranyl)phenoxy]ethanamine

ZINC:

ZINC000011945836

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).