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- ChemComp-RCJ: (2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCJ
NameName: (2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid

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Chemical information

Composition
Formula: C11H21NO9 / Number of atoms: 42 / Formula weight: 311.286 / Formal charge: 0
Others

5kzd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KZD
History
Create componentJul 26, 2016
Initial releaseJan 11, 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 3.385CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.5CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H]([C@@H](O)C[C@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 2.0.5CC(=O)N[C@H]([C@H](C[C@@H](C(=O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6-,7+,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03REORMAHRVILHOU-HQBQHRAMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid

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PDB entries

Showing all 1 items

PDB-5kzd:
N-acetylneuraminate lyase from methicillin-resistant Staphylococcus aureus with bound sialic acid alditol

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