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- ChemComp-78O: (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 78O
NameName: (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid

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Chemical information

Composition
Formula: C22H32N2O5 / Number of atoms: 61 / Formula weight: 404.5 / Formal charge: 0
Others

5ta4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 78O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TA4
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 12.01N1CCCC(N1)C(OC(C)c2cc(ccc2)\C=C\CCC(C(C(=O)O)C)OC)=O
CACTVS 3.385CO[CH](CCC=Cc1cccc(c1)[CH](C)OC(=O)[CH]2CCCNN2)[CH](C)C(O)=O
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)C=CCCC(C(C)C(=O)O)OC)OC(=O)C2CCCNN2

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C22H32N2O5/c1-15(21(25)26)20(28-3)12-5-4-8-17-9-6-10-18(14-17)16(2)29-22(27)19-11-7-13-23-24-19/h4,6,8-10,14-16,19-20,23-24H,5,7,11-13H2,1-3H3,(H,25,26)/b8-4+/t15-,16-,19+,20-/m1/s1

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InChIKey

InChI 1.03HXGJJSORSUPZMH-QFQOLUFTSA-N

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SYSTEMATIC NAME

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

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