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- ChemComp-78F: (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 78F
NameName: (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid

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Chemical information

Composition
Formula: C20H34N2O6 / Number of atoms: 62 / Formula weight: 398.494 / Formal charge: 0
Others

5t9u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T9U
History
Create componentSep 12, 2016
Initial releaseJan 25, 2017
External linksUniChem / ChemSpider / 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 12.01C(C)(C(=O)O)C(OC)C(C)C([C@H]=C\C=C\CCOC(C1CCCNN1)=O)OC
CACTVS 3.385CO[CH](C=CC=CCCOC(=O)[CH]1CCCNN1)[CH](C)[CH](OC)[CH](C)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(C=CC=CCCOC(=O)C1CCCNN1)OC)C(C(C)C(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C)[C@@H](OC)[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H]([C@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)OC)[C@H]([C@@H](C)C(=O)O)OC

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InChI

InChI 1.03InChI=1S/C20H34N2O6/c1-14(18(27-4)15(2)19(23)24)17(26-3)11-7-5-6-8-13-28-20(25)16-10-9-12-21-22-16/h5-7,11,14-18,21-22H,8-10,12-13H2,1-4H3,(H,23,24)/b6-5+,11-7+/t14-,15+,16-,17-,18+/m0/s1

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InChIKey

InChI 1.03RVXHEXPQUYKMGS-JONDYOLGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{S},5~{S},6~{E},8~{E})-11-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxy]-3,5-dimethoxy-2,4-dimethyl-undeca-6,8-dienoic acid

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