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- ChemComp-JH2: methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JH2
NameName: methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Synonyms: JH II, Juvenile hormone II
Commenthormone*YM

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Chemical information

Composition
Formula: C17H28O3 / Number of atoms: 48 / Formula weight: 280.402 / Formal charge: 0
Others

3aos

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JH2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AOS
History
Create componentOct 26, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 12.01O=C(OC)\C=C(/C)CC\C=C(/C)CCC1OC1(CC)C
CACTVS 3.370CC[C]1(C)O[CH]1CCC(C)=CCCC(C)=CC(=O)OC
OpenEye OEToolkits 1.7.0CCC1(C(O1)CCC(=CCCC(=CC(=O)OC)C)C)C

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SMILES CANONICAL

CACTVS 3.370CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC
OpenEye OEToolkits 1.7.0CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C

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InChI

InChI 1.03InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1

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InChIKey

InChI 1.03CPVQJXZBSGXTGJ-TZDLBHCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
OpenEye OEToolkits 1.7.0methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyl-oxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoate

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PDB entries

Showing all 1 items

PDB-3aos:
Crystal structure of juvenile hormone binding protein from silkworm in complex with JH II

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