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- ChemComp-9EN: ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9EN
NameName: ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C16H20FN3O3S / Number of atoms: 44 / Formula weight: 353.412 / Formal charge: 0
Others

5nz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9EN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NZ1
History
Create componentMay 12, 2017
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
OpenEye OEToolkits 2.0.6CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCSCC3

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SMILES CANONICAL

CACTVS 3.385CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
OpenEye OEToolkits 2.0.6CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCSCC3

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InChI

InChI 1.03InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

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InChIKey

InChI 1.03FNDDDNOJWPQCBZ-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5nz1:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with sutezolid

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