BioLiP

PDB

BioLiP

PDB CCD ID:

TCW

Number of entries in BioLiP:

Chemical formula:

C14 H11 N O5

InChI:

InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

InChIKey:

MIQPIUSUKVNLNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
CACTVS 3.370	Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O

Name:

Tolcapone;
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone

ChEMBL:

CHEMBL1324

DrugBank:

DB00323

ZINC:

ZINC000035342789

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).