BioLiP

PDB

BioLiP

PDB CCD ID:

LVB

Number of entries in BioLiP:

Chemical formula:

C14 H11 N O4

InChI:

InChI=1S/C14H11NO4/c1-9-2-4-10(5-3-9)14(17)11-6-7-13(16)12(8-11)15(18)19/h2-8,16H,1H3

InChIKey:

OYCADSVKEVKERJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)c2ccc(c(c2)[N+](=O)[O-])O
CACTVS 3.385	Cc1ccc(cc1)C(=O)c2ccc(O)c(c2)[N+]([O-])=O

Name:

3-deoxytolcapone

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).