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- ChemComp-VHT: methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: VHT
NameName: methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

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Chemical information

Composition
Formula: C19H16F2N4O5 / Number of atoms: 46 / Formula weight: 418.351 / Formal charge: 0
Others

5mma

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MMA
History
Create componentDec 9, 2016
Initial releaseAug 2, 2017
External linksUniChem / ChemSpider / 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 3.385COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13
OpenEye OEToolkits 2.0.6COC(=O)CNC1=C(C(=O)N(c2c1cccn2)O)C(=O)NCc3ccc(cc3F)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13
OpenEye OEToolkits 2.0.6COC(=O)CNC1=C(C(=O)N(c2c1cccn2)O)C(=O)NCc3ccc(cc3F)F

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InChI

InChI 1.03InChI=1S/C19H16F2N4O5/c1-30-14(26)9-23-16-12-3-2-6-22-17(12)25(29)19(28)15(16)18(27)24-8-10-4-5-11(20)7-13(10)21/h2-7,23,29H,8-9H2,1H3,(H,24,27)

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InChIKey

InChI 1.03DPDVGSIUVKMEDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

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PDB entries

Showing all 1 items

PDB-5mma:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g)

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