BioLiP

PDB

BioLiP

PDB CCD ID:

DNI

Number of entries in BioLiP:

Chemical formula:

C15 H10 Cl2 N4 O6

InChI:

InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3

InChIKey:

ASOADIZOVZTJSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c([n+](c(c1Cl)C)[O-])Cl)c2nc(on2)c3cc(c(c(c3)O)O)[N+](=O)[O-]
CACTVS 3.385	Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c3)[N+]([O-])=O

Name:

Opicapone;
5-[3-[2,5-bis(chloranyl)-4,6-dimethyl-1-oxidanidyl-pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitro-benzene-1,2-diol

ChEMBL:

CHEMBL1089318

DrugBank:

DB11632

ZINC:

ZINC000034602275

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).