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- ChemComp-JZF: ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZF
NameName: ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate

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Chemical information

Composition
Formula: C19H29NO6 / Number of atoms: 55 / Formula weight: 367.437 / Formal charge: 0
Others

2ko7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KO7
History
Create componentSep 17, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 11.02O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)CC(=O)OCC
CACTVS 3.352CCOC(=O)CN1C(=O)CC(C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O
OpenEye OEToolkits 1.7.0CCOC(=O)CN1C(=O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O

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SMILES CANONICAL

CACTVS 3.352CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
OpenEye OEToolkits 1.7.0CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O

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InChI

InChI 1.03InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1

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InChIKey

InChI 1.03KWCVNASRVVSXHH-NZBPQXDJSA-N

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SYSTEMATIC NAME

ACDLabs 11.02ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate
OpenEye OEToolkits 1.6.1ethyl 2-[4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxo-cyclohexyl]-2-hydroxy-ethyl]-2,6-dioxo-piperidin-1-yl]ethanoate

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PDB entries

Showing all 1 items

PDB-2ko7:
Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with Cycloheximide-N-ethylethanoate

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