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- ChemComp-DNI: Opicapone -

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Basic information

EntryDatabase: PDB chemical components / ID: DNI
NameName: Opicapone
Synonyms: 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

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Chemical information

Composition
Formula: C15H10Cl2N4O6 / Number of atoms: 37 / Formula weight: 413.169 / Formal charge: 0
Others

7xgi

Type: non-polymer / PDB classification: HETAD / Three letter code: DNI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XGI
History
Create componentApr 15, 2022
Initial releaseApr 12, 2023
Modify nameSep 15, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ASOADIZOVZTJSR-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7xgi:
COMT SAH Mg opicapone complex

PDB-7xjb:
Rat-COMT, opicapone,SAM and Mg bond

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