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- ChemComp-MYX: (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MYX
NameName: (2Z,6E)-7-{2'-[(2E,4E)-1,6-dimethylhepta-2,4-dienyl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamid
Synonyms: 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL-4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AMIDE;
Commentinhibitor*YM

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Chemical information

Composition
Formula: C25H33N3O3S2 / Number of atoms: 66 / Formula weight: 487.678 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MYX / Ideal coordinates details: Corina
History
Create componentMar 29, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / DrugBank / KEGG_Ligand / Metabolights / NMRShiftDB / 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(N)\C=C(\OC)C(C)C(OC)/C=C/c1nc(sc1)c2nc(sc2)C(\C=C\C=C\C(C)C)C
CACTVS 3.385CO[CH](C=Cc1csc(n1)c2csc(n2)[CH](C)C=CC=CC(C)C)[CH](C)C(OC)=CC(N)=O
OpenEye OEToolkits 1.7.5CC(C)C=CC=CC(C)c1nc(cs1)c2nc(cs2)C=CC(C(C)C(=CC(=O)N)OC)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O
OpenEye OEToolkits 1.7.5C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1)c2nc(cs2)/C=C/[C@@H]([C@@H](C)/C(=C\C(=O)N)/OC)OC

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InChI

InChI 1.03InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1

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InChIKey

InChI 1.03XKTFQMCPGMTBMD-FYHMSGCOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,4R,5S,6E)-7-{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide
OpenEye OEToolkits 1.5.0(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide

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PDB entries

Showing all 2 items

PDB-1sqp:
Crystal Structure Analysis of Bovine Bc1 with Myxothiazol

PDB-5yjx:
Structure of the Ndi1 protein from Saccharomyces cerevisiae in complex with myxothiazol.

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