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- ChemComp-LK5: (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: LK5
NameName: (1S,4R,7ar)-4-butoxy-1-[(1R)-1-formylpropyl]-2,4,5,6,7,7A-hexahydro-1H-isoindole-3-carboxylic acid

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Chemical information

Composition
Formula: C17H27NO4 / Number of atoms: 49 / Formula weight: 309.401 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LK5 / Ideal coordinates details: Corina V3.40
History
Create componentJun 15, 2007
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=CC(C2NC(=C1C(OCCCC)CCCC12)C(=O)O)CC
CACTVS 3.341CCCCO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)[CH](CC)C=O
OpenEye OEToolkits 1.5.0CCCCOC1CCCC2C1=C(NC2C(CC)C=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCO[C@@H]1CCC[C@H]2[C@H](NC(=C12)C(O)=O)[C@@H](CC)C=O
OpenEye OEToolkits 1.5.0CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@@H](CC)C=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1

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InChIKey

InChI 1.03WRBRCIHZCYLBFW-KYEXWDHISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,4R,7aR)-4-butoxy-1-[(1R)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
OpenEye OEToolkits 1.5.0(3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

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PDB entries

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PDB-2q9n:
4-Substituted Trinems as Broad Spectrum-Lactamase Inhibitors: Structure-based Design, Synthesis and Biological Activity

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