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- ChemComp-M8G: N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: M8G
NameName: N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide

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Chemical information

Composition
Formula: C22H18N2O4 / Number of atoms: 46 / Formula weight: 374.389 / Formal charge: 0
Others

6odb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ODB
History
Create componentMar 27, 2019
Initial releaseApr 1, 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

ACDLabs 12.01c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3\C=C\C(=O)NO)=O
CACTVS 3.385ONC(=O)C=Cc1ccccc1NC(=O)c2ccccc2Oc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccccc2C(=O)Nc3ccccc3C=CC(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)/C=C/c1ccccc1NC(=O)c2ccccc2Oc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccccc2C(=O)Nc3ccccc3/C=C/C(=O)NO

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InChI

InChI 1.03InChI=1S/C22H18N2O4/c25-21(24-27)15-14-16-8-4-6-12-19(16)23-22(26)18-11-5-7-13-20(18)28-17-9-2-1-3-10-17/h1-15,27H,(H,23,26)(H,24,25)/b15-14+

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InChIKey

InChI 1.03URROCBSFNUKVTR-CCEZHUSRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
OpenEye OEToolkits 2.0.7~{N}-[2-[(~{E})-3-(oxidanylamino)-3-oxidanylidene-prop-1-enyl]phenyl]-2-phenoxy-benzamide

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PDB entries

Showing all 1 items

PDB-6odb:
Crystal structure of HDAC8 in complex with compound 3

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