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- ChemComp-AGE: (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: AGE
NameName: (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide
Synonyms: APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrolyl)-N-hydroxypropenamide

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Chemical information

Composition
Formula: C16H16N2O3 / Number of atoms: 37 / Formula weight: 284.31 / Formal charge: 0
Others

3f07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F07
History
Create componentNov 3, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(c1cc(\C=C\C(=O)NO)n(c1)C)Cc2ccccc2
CACTVS 3.341Cn1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2
OpenEye OEToolkits 1.5.0Cn1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.341Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2
OpenEye OEToolkits 1.5.0Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+

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InChIKey

InChI 1.03UFQOXIMRSMFQRI-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide
OpenEye OEToolkits 1.5.0(E)-N-hydroxy-3-[1-methyl-4-(2-phenylethanoyl)pyrrol-2-yl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-3f07:
Crystal Structure Analysis of Human HDAC8 complexed with APHA in a new monoclinic crystal form

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