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- ChemComp-R7N: 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholi... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7N
NameName: 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Synonyms: INSTI XZ447

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Chemical information

Composition
Formula: C24H27F2N5O6S / Number of atoms: 65 / Formula weight: 551.563 / Formal charge: 0
Others

7adv

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ADV
History
Create componentSep 17, 2020
Initial releaseMar 24, 2021
External linksUniChem / ChemSpider / 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 3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)CCN4CCOCC4)cc13
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCS(=O)(=O)CCN4CCOCC4)N

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SMILES CANONICAL

CACTVS 3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)CCN4CCOCC4)cc13
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCS(=O)(=O)CCN4CCOCC4)N

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InChI

InChI 1.03InChI=1S/C24H27F2N5O6S/c25-17-2-1-16(19(26)12-17)14-29-23(32)20-21(27)18-11-15(13-28-22(18)31(34)24(20)33)3-9-38(35,36)10-6-30-4-7-37-8-5-30/h1-2,11-13,34H,3-10,14,27H2,(H,29,32)

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InChIKey

InChI 1.03TUOKQVWMLFSRNN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7adv:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ447 (compound 6v)

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