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- ChemComp-M4Y: parthenolide -

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Basic information

EntryDatabase: PDB chemical components / ID: M4Y
NameName: parthenolide
Synonyms: (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1

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Chemical information

Composition
Formula: C15H20O3 / Number of atoms: 38 / Formula weight: 248.317 / Formal charge: 0
Others

6och

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OCH
History
Create componentMar 25, 2019
Modify nameMar 25, 2019
Initial releaseJun 26, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01C1(=C)\C(=O)OC2C3C(C)(CCC=C(C)CCC12)O3
CACTVS 3.385CC1=CCC[C]2(C)O[CH]2[CH]3OC(=O)C(=C)[CH]3CC1
OpenEye OEToolkits 2.0.7CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C

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SMILES CANONICAL

CACTVS 3.385C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1
OpenEye OEToolkits 2.0.7C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C

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InChI

InChI 1.03InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1

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InChIKey

InChI 1.03KTEXNACQROZXEV-PVLRGYAZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
OpenEye OEToolkits 2.0.7(1~{S},2~{R},4~{R},7~{E},11~{S})-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-13-one

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PDB entries

Showing all 1 items

PDB-6och:
Crystal structure of VASH1-SVBP complex bound with parthenolide

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