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- ChemComp-DKJ: N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpr... -

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Basic information

EntryDatabase: PDB chemical components / ID: DKJ
NameName: N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide

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Chemical information

Composition
Formula: C21H32F2N2O4 / Number of atoms: 61 / Formula weight: 414.487 / Formal charge: 0
Others

6bfx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BFX
History
Create componentOct 30, 2017
Initial releaseNov 15, 2017
External linksUniChem / ChemSpider / 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 12.01O=C(C)NC(Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)C)O
CACTVS 3.385C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(C)=O
OpenEye OEToolkits 2.0.6CC1C(OCC(N1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C

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InChI

InChI 1.03InChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17-,18+,19-,20-/m0/s1

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InChIKey

InChI 1.03MTSIVXGKWLWPKB-VVEMMYRFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{S},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(3~{R},5~{S},6~{R})-6-(2,2-dimethylpropoxy)-5-methyl-morpholin-3-yl]-1-oxidanyl-propan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6bfx:
BACE crystal structure with hydroxy pyrrolidine inhibitor

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