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- ChemComp-GOQ: 8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GOQ
NameName: 8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid

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Chemical information

Composition
Formula: C17H11NO7 / Number of atoms: 36 / Formula weight: 341.272 / Formal charge: 0
Others

6hsc
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GOQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HSC
History
Create componentOct 2, 2018
Initial releaseOct 23, 2019
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 3.385COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

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InChIKey

InChI 1.03BBFQZRXNYIEMAW-UHFFFAOYSA-N

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