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- ChemComp-PD9: (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phen... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PD9
NameName: (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C14H15N3O5 / Number of atoms: 37 / Formula weight: 305.286 / Formal charge: 0
Others

5eh3
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EH3
History
Create componentOct 30, 2015
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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

CACTVS 3.385CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C#N
OpenEye OEToolkits 2.0.4CCN(CC)C(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C#N

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)/C#N
OpenEye OEToolkits 2.0.4CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)[N+](=O)[O-])/C#N

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InChI

InChI 1.03InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

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InChIKey

InChI 1.03JRURYQJSLYLRLN-BJMVGYQFSA-N

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PDB entries

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PDB-6ak4:
Crystal structure of human FTO in complex with small-molecule inhibitors

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