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- ChemComp-89A: 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabic... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89A
NameName: 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide

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Chemical information

Composition
Formula: C14H23N3O7 / Number of atoms: 47 / Formula weight: 345.348 / Formal charge: 0
Others

5g3r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 89A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G3R
History
Create componentApr 30, 2016
Initial releaseMay 17, 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

CACTVS 3.385C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(N)=O
OpenEye OEToolkits 1.7.6CC(C(=O)N)NC(=O)C(C)OC1C(C2OCC(C1O)O2)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(N)=O
OpenEye OEToolkits 1.7.6C[C@H](C(=O)NC(C)C(=O)N)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C

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InChI

InChI 1.03InChI=1S/C14H23N3O7/c1-5(12(15)20)16-13(21)6(2)23-11-9(17-7(3)18)14-22-4-8(24-14)10(11)19/h5-6,8-11,14,19H,4H2,1-3H3,(H2,15,20)(H,16,21)(H,17,18)/t5-,6+,8+,9+,10+,11+,14+/m0/s1

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InChIKey

InChI 1.03WZWJEECJEZLYRU-RSQHYNSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide

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PDB entries

Showing all 1 items

PDB-5g3r:
Crystal structure of NagZ from Pseudomonas aeruginosa in complex with N-acetylglucosamine and L-Ala-1,6-anhydroMurNAc

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