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- ChemComp-LVB: 3-deoxytolcapone -

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Basic information

EntryDatabase: PDB chemical components / ID: LVB
NameName: 3-deoxytolcapone

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Chemical information

Composition
Formula: C14H11NO4 / Number of atoms: 30 / Formula weight: 257.241 / Formal charge: 0
Others

6sug

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SUG
History
Create componentSep 14, 2019
Initial releaseAug 5, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385Cc1ccc(cc1)C(=O)c2ccc(O)c(c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)c2ccc(c(c2)[N+](=O)[O-])O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OYCADSVKEVKERJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sug:
Crystal structure of transthyretin in complex with 3-deoxytolcapone, a tolcapone analogue

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