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- ChemComp-XZ4: methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: XZ4
NameName: methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

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Chemical information

Composition
Formula: C20H18F2N4O6 / Number of atoms: 50 / Formula weight: 448.377 / Formal charge: 0
Others

5no1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NO1
History
Create componentApr 11, 2017
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)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
OpenEye OEToolkits 2.0.6COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
OpenEye OEToolkits 2.0.6COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O

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InChI

InChI 1.03InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,23,30H,8-9H2,1-2H3,(H,24,28)

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InChIKey

InChI 1.03NXNKYHOHXLLTIR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

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PDB entries

Showing all 1 items

PDB-5no1:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ407 (compound 5g)

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