BioLiP

PDB

BioLiP

PDB CCD ID:

LVE

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O5

InChI:

InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3

InChIKey:

VCNSNEJUGBEWTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-]

Name:

3-O-methyltolcapone

ZINC:

ZINC000077303491

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).