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- ChemComp-OUY: methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OUY
NameName: methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

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Chemical information

Composition
Formula: C20H18F2N4O5 / Number of atoms: 49 / Formula weight: 432.378 / Formal charge: 0
Others

5mmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OUY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MMB
History
Create componentDec 9, 2016
Initial releaseAug 2, 2017
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 3.385COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.6COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.6COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O

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InChI

InChI 1.03InChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)

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InChIKey

InChI 1.03JVWFVALMCGSXOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

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PDB entries

Showing all 1 items

PDB-5mmb:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p)

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