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- ChemComp-58J: 4-Methoxydehydrocyclopeptin -

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Basic information

EntryDatabase: PDB chemical components / ID: 58J
NameName: 4-Methoxydehydrocyclopeptin

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Chemical information

Composition
Formula: C18H16N2O3 / Number of atoms: 39 / Formula weight: 308.331 / Formal charge: 0
Others

5dav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DAV
History
Create componentAug 20, 2015
Initial releaseNov 25, 2015
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

ACDLabs 12.01C2(N(/C(=C\c1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
CACTVS 3.385COc1ccc(cc1)C=C2N(C)C(=O)c3ccccc3NC2=O
OpenEye OEToolkits 1.9.2CN1C(=Cc2ccc(cc2)OC)C(=O)Nc3ccccc3C1=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=O
OpenEye OEToolkits 1.9.2CN1/C(=C\c2ccc(cc2)OC)/C(=O)Nc3ccccc3C1=O

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InChI

InChI 1.03InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-

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InChIKey

InChI 1.03MWFWGXGLRBDFOQ-WJDWOHSUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-3-(4-methoxybenzylidene)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
OpenEye OEToolkits 1.9.2(3Z)-3-[(4-methoxyphenyl)methylidene]-4-methyl-1H-1,4-benzodiazepine-2,5-dione

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PDB entries

Showing all 5 items

PDB-5dav:
Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ in complex with 4-Methoxydehydrocyclopeptin

PDB-7olp:
Dioxygenase AsqJ mutant (V72I) in complex with 2 and alpha-ketoglutarate

PDB-7olq:
Dioxygenase AsqJ mutant (V72I) in complex with 2 and Tris

PDB-7olr:
Dioxygenase AsqJ in complex with 2 and alpha-ketoglutarate

PDB-7olt:
Dioxygenase AsqJ in complex with 2 and Tris

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