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- ChemComp-SL4: 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: SL4
NameName: 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile

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Chemical information

Composition
Formula: C23H20FN3O4S / Number of atoms: 52 / Formula weight: 453.486 / Formal charge: 0
Others

6w4g

Type: non-polymer / PDB classification: HETAIN / Three letter code: SL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W4G
History
Create componentMar 11, 2020
Initial releaseNov 4, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O

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InChI

InChI 1.03InChI=1S/C23H20FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,21,28H,12H2,1-3H3/t21-/m1/s1

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InChIKey

InChI 1.03AYAOVCPFNMGVER-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-6w4g:
Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies

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