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- ChemComp-R7K: ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7K
NameName: ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

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Chemical information

Composition
Formula: C17H13F2N3O5 / Number of atoms: 40 / Formula weight: 377.299 / Formal charge: 0
Others

7adu

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ADU
History
Create componentSep 17, 2020
Initial releaseMar 24, 2021
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 3.385OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)O

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SMILES CANONICAL

CACTVS 3.385OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)O

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InChI

InChI 1.03InChI=1S/C17H13F2N3O5/c18-10-2-1-8(11(19)5-10)6-21-16(25)13-14(24)12-9(7-23)3-4-20-15(12)22(27)17(13)26/h1-5,23-24,27H,6-7H2,(H,21,25)

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InChIKey

InChI 1.03YJOIFBSYIJCYQU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7adu:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ440 (compound 5j)

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