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- ChemComp-78Q: (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 78Q
NameName: (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid

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Chemical information

Composition
Formula: C21H30N2O5 / Number of atoms: 58 / Formula weight: 390.473 / Formal charge: 0
Others

5t9z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T9Z
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(OCc2cccc(c2)\C=C\CCC(C(C(O)=O)C)OC)=O
CACTVS 3.385CO[CH](CCC=Cc1cccc(COC(=O)[CH]2CCCNN2)c1)[CH](C)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(CCC=Cc1cccc(c1)COC(=O)C2CCCNN2)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H](CC/C=C/c1cccc(COC(=O)[C@@H]2CCCNN2)c1)[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](CC/C=C/c1cccc(c1)COC(=O)[C@@H]2CCCNN2)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H30N2O5/c1-15(20(24)25)19(27-2)11-4-3-7-16-8-5-9-17(13-16)14-28-21(26)18-10-6-12-22-23-18/h3,5,7-9,13,15,18-19,22-23H,4,6,10-12,14H2,1-2H3,(H,24,25)/b7-3+/t15-,18+,19-/m1/s1

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InChIKey

InChI 1.03SDVFXCWSICLLGR-UBHKYMMISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
OpenEye OEToolkits 2.0.6(~{E},2~{R},3~{R})-7-[3-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxymethyl]phenyl]-3-methoxy-2-methyl-hept-6-enoic acid

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