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- ChemComp-KFE: (2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: KFE
NameName: (2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C22H38N2O5 / Number of atoms: 67 / Formula weight: 410.548 / Formal charge: 0
Others

6rrj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KFE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RRJ
History
Create componentMay 20, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 2.0.7C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)C4C(C(C(N4)CO)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1N[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 2.0.7C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)[C@@H]4[C@H]([C@H]([C@H](N4)CO)O)O

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InChI

InChI 1.03InChI=1S/C22H38N2O5/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h14-20,24-27H,1-13H2,(H,23,28)/t14-,15+,16-,17-,18+,19+,20-,22-/m1/s1

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InChIKey

InChI 1.03FWDXUUZGNWBLMB-HHSJJDFHSA-N

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PDB entries

Showing all 1 items

PDB-6rrj:
GOLGI ALPHA-MANNOSIDASE II in complex with 5-(Adamantan-1yl-methoxy)-pentyl 2,5-dideoxy-2,5-imino-D-talo-hexonamide

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