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- ChemComp-58D: (3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 58D
NameName: (3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

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Chemical information

Composition
Formula: C18H18N2O3 / Number of atoms: 41 / Formula weight: 310.347 / Formal charge: 0
Others

5daq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DAQ
History
Create componentAug 20, 2015
Initial releaseNov 25, 2015
External linksUniChem / ChemSpider / ChEBI / Nikkaji / PubChem / 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 12.01C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
CACTVS 3.385COc1ccc(C[CH]2N(C)C(=O)c3ccccc3NC2=O)cc1
OpenEye OEToolkits 1.9.2CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3NC2=O)cc1
OpenEye OEToolkits 1.9.2CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C18H18N2O3/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/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1

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InChIKey

InChI 1.03UOYDZPKQPOLDIR-INIZCTEOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

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

PDB-5oa4:
Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ_V72I mutant in complex with 4-methoxycyclopeptin (1)

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