BioLiP

PDB

BioLiP

PDB CCD ID:

JHD

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O2

InChI:

InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

InChIKey:

DIVNUTGTTIRPQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1OC)CN
ACDLabs 12.01	COc1c(OC)ccc(CN)c1
CACTVS 3.385	COc1ccc(CN)cc1OC

Name:

1-(3,4-dimethoxyphenyl)methanamine

ZINC:

ZINC000000392018

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).