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- ChemComp-ZPF: N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPF
NameName: N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

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Chemical information

Composition
Formula: C9H15NO6 / Number of atoms: 31 / Formula weight: 233.218 / Formal charge: 0
Others

5jq1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZPF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JQ1
History
Create componentMay 6, 2016
Initial releaseJun 14, 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 12.01C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[C]2(CO)CO[CH]1O2
OpenEye OEToolkits 2.0.4CC(=O)NC1C(C(C2(COC1O2)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2
OpenEye OEToolkits 2.0.4CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(CO[C@H]1O2)CO)O)O

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InChI

InChI 1.03InChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1

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InChIKey

InChI 1.03HXIYAFJXGOVJDG-HXLXBVJFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (non-preferred name)
OpenEye OEToolkits 2.0.4~{N}-[(1~{S},2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-7,8-dioxabicyclo[3.2.1]octan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5jq1:
Efficient targeting of the asialoglycoprotein receptor by polyvalent display of a compact galactosamine mimic

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