BioLiP

PDB

BioLiP

PDB CCD ID:

W0S

Number of entries in BioLiP:

Chemical formula:

C10 H15 N O3

InChI:

InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3

InChIKey:

YUPUSBMJCFBHAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(N)c1cc(c(c(c1)OC)OC)OC
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)CN
CACTVS 3.385	COc1cc(CN)cc(OC)c1OC

Name:

1-(3,4,5-trimethoxyphenyl)methanamine

ZINC:

ZINC000000389604

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).