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- ChemComp-E4Z: Baloxavir acid -

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Basic information

EntryDatabase: PDB chemical components / ID: E4Z
NameName: Baloxavir acid

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Chemical information

Composition
Formula: C24H19F2N3O4S / Number of atoms: 53 / Formula weight: 483.487 / Formal charge: 0
Others

6fs9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FS9
History
Create componentFeb 19, 2018
Other modificationFeb 24, 2018
Initial releaseJul 11, 2018
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / 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 3.385OC1=C2N(C=CC1=O)N([CH]3COCCN3C2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O

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SMILES CANONICAL

CACTVS 3.385OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)c5CSc6ccccc46
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@H](c3ccc(c(c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O

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InChI

InChI 1.03InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1

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InChIKey

InChI 1.03FIDLLEYNNRGVFR-CTNGQTDRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-2-[(11~{S})-7,8-bis(fluoranyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-oxidanyl-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

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