BioLiP

PDB

BioLiP

PDB CCD ID:

VQQ

Number of entries in BioLiP:

Chemical formula:

C9 H12 Cl N O

InChI:

InChI=1S/C9H12ClNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4-5,11H2,1H3

InChIKey:

YDRHMPXHIWRLIE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1CCN)Cl
ACDLabs 12.01 CACTVS 3.385	COc1ccc(Cl)cc1CCN

Name:

2-(5-chloro-2-methoxyphenyl)ethan-1-amine

ZINC:

ZINC000011951781

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).