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- ChemComp-78D: (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 78D
NameName: (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid

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Chemical information

Composition
Formula: C16H26N2O4 / Number of atoms: 48 / Formula weight: 310.389 / Formal charge: 0
Others

5t9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T9W
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 12.01N1NCCCC1C(OCC[C@H]=[C@H][C@H]=[C@H]CCCCC(=O)O)=O
CACTVS 3.385OC(=O)CCCCC=CC=CCCOC(=O)[CH]1CCCNN1
OpenEye OEToolkits 2.0.6C1CC(NNC1)C(=O)OCCC=CC=CCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1
OpenEye OEToolkits 2.0.6C1C[C@H](NNC1)C(=O)OCC/C=C/C=C/CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H26N2O4/c19-15(20)11-7-5-3-1-2-4-6-8-13-22-16(21)14-10-9-12-17-18-14/h1-2,4,6,14,17-18H,3,5,7-13H2,(H,19,20)/b2-1+,6-4+/t14-/m0/s1

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InChIKey

InChI 1.03HHGDWBRCYRMYJG-KHIPGEDFSA-N

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SYSTEMATIC NAME

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

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