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- ChemComp-MXP: Myxopyronin B -

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Basic information

EntryDatabase: PDB chemical components / ID: MXP
NameName: Myxopyronin B
Synonyms: methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate

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Chemical information

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

3eql

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: MXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQL
History
Create componentOct 16, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 10.04O=C(C1=C(O)C=C(OC1=O)CCC\C=C\NC(=O)OC)\C(=C\C=C(/C)CCCC)C
CACTVS 3.341CCCCC(C)=CC=C(C)C(=O)C1=C(O)C=C(CCCC=CNC(=O)OC)OC1=O
OpenEye OEToolkits 1.5.0CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)CCCC=CNC(=O)OC)O)C

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SMILES CANONICAL

CACTVS 3.341CCCC/C(C)=C/C=C(C)/C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O
OpenEye OEToolkits 1.5.0CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)CCC\C=C\NC(=O)OC)O)/C

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InChI

InChI 1.03InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+

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InChIKey

InChI 1.03QBIHIGNYQFSBGW-NOTXRLOZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
OpenEye OEToolkits 1.5.0methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]pent-1-enyl]carbamate

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PDB entries

Showing all 1 items

PDB-3eql:
Crystal structure of the T. Thermophilus RNA polymerase holoenzyme in complex with antibiotic myxopyronin

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