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- ChemComp-NE6: methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NE6
NameName: methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate

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Chemical information

Composition
Formula: C23H31NO6 / Number of atoms: 61 / Formula weight: 417.495 / Formal charge: 0
Others

3dxj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DXJ
History
Create componentJul 25, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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=C(\C(=C\C=C(/C)CCC)C)C1C(=O)C=C(OC1=O)C(C)CCC\C=N\C(=O)OC
CACTVS 3.341CCCC(C)=CC=C(C)C(=O)[CH]1C(=O)OC(=CC1=O)[CH](C)CCCC=NC(=O)OC
OpenEye OEToolkits 1.5.0CCCC(=CC=C(C)C(=O)C1C(=O)C=C(OC1=O)C(C)CCCC=NC(=O)OC)C

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SMILES CANONICAL

CACTVS 3.341CCCC(/C)=C/C=C(C)/C(=O)[C@H]1C(=O)OC(=CC1=O)[C@H](C)CCCC=NC(=O)OC
OpenEye OEToolkits 1.5.0CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)CCC\C=N\C(=O)OC)/C

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InChI

InChI 1.03InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20?/m1/s1

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InChIKey

InChI 1.03LTDLIPXLSBMTFP-FSAISGGASA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate
OpenEye OEToolkits 1.5.0methyl (NE)-N-[(5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-pyran-2-yl]hexylidene]carbamate

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PDB entries

Showing all 2 items

PDB-3dxj:
Crystal structure of thermus thermophilus rna polymerase holoenzyme in complex with the antibiotic myxopyronin

PDB-5tmf:
Re-refinement of thermus thermophilus RNA polymerase

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