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- ChemComp-S5K: [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]hep... -

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Basic information

EntryDatabase: PDB chemical components / ID: S5K
NameName: [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
Synonyms: [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid; [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan- ...Synonyms: [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid; [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid; ((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid; [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid

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Chemical information

Composition
Formula: C17H20BNO5 / Number of atoms: 44 / Formula weight: 329.155 / Formal charge: 0
Others

7awe

Type: non-polymer / PDB classification: HETAIN / Three letter code: S5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AWE
History
Create componentNov 8, 2020
Modify synonymsMar 8, 2021
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.385OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4
OpenEye OEToolkits 2.0.7B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4
OpenEye OEToolkits 2.0.7B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)(O)O

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InChI

InChI 1.03InChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1

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InChIKey

InChI 1.03RFQDLTYXNINJON-OYNZBZHQSA-N

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PDB entries

Showing all 1 items

PDB-7awe:
HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid

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