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

Basic information

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

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 component	Oct 30, 2017
Initial release	Nov 15, 2017

• External links: UniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(C)NC(Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)C)O
• CACTVS 3.385: C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(C)=O
• OpenEye OEToolkits 2.0.6: CC1C(OCC(N1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C

SMILES CANONICAL

• CACTVS 3.385: C[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 2.0.6: C[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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: MTSIVXGKWLWPKB-VVEMMYRFSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(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

PDB entries

Showing all 1 items

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