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- ChemComp-TCW: Tolcapone -

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Basic information

EntryDatabase: PDB chemical components / ID: TCW
NameName: Tolcapone
Synonyms: (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C14H11NO5 / Number of atoms: 31 / Formula weight: 273.241 / Formal charge: 0
Others

3s68

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TCW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S68
History
Create componentJun 9, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03MIQPIUSUKVNLNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
OpenEye OEToolkits 1.7.2(4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone

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