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- ChemComp-7YC: (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YC
NameName: (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile

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Chemical information

Composition
Formula: C14H13N3O6 / Number of atoms: 36 / Formula weight: 319.27 / Formal charge: 0
Others

5x3b
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7YC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X3B
History
Create componentFeb 9, 2017
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385Oc1cc(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O)N2CCCOC2

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SMILES CANONICAL

CACTVS 3.385Oc1cc(\C=C(/C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1c(cc(c(c1[N+](=O)[O-])O)O)/C=C(\C#N)/C(=O)N2CCCOC2

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InChI

InChI 1.03InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+

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InChIKey

InChI 1.03YQUZHVFIMWTUKR-ONNFQVAWSA-N

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PDB entries

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

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