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- ChemComp-LT6: 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: LT6
NameName: 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide

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Chemical information

Composition
Formula: C23H29FN2O4 / Number of atoms: 59 / Formula weight: 416.486 / Formal charge: 0
Others

3lkh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LT6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LKH
History
Create componentFeb 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.352CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[CH](CO)Cc2ccccc2
OpenEye OEToolkits 1.7.0CCCCN(C)C(=O)c1c(cccc1F)OCC(=O)NC(Cc2ccccc2)CO

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SMILES CANONICAL

CACTVS 3.352CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc2ccccc2
OpenEye OEToolkits 1.7.0CCCCN(C)C(=O)c1c(cccc1F)OCC(=O)N[C@@H](Cc2ccccc2)CO

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InChI

InChI 1.03InChI=1S/C23H29FN2O4/c1-3-4-13-26(2)23(29)22-19(24)11-8-12-20(22)30-16-21(28)25-18(15-27)14-17-9-6-5-7-10-17/h5-12,18,27H,3-4,13-16H2,1-2H3,(H,25,28)/t18-/m0/s1

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InChIKey

InChI 1.03XFQXPLKWVDQXAD-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]-2-oxo-ethoxy]-N-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-3lkh:
Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides

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