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- ChemComp-MUB: N-acetyl-alpha-muramic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MUB
NameName: N-acetyl-alpha-muramic acid / Synonyms: N-acetyl-muramic acid; N-ACETYLMURAMIC ACID

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Chemical information

Composition
Formula: C11H19NO8 / Number of atoms: 39 / Formula weight: 293.27 / Formal charge: 0
OthersType: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: MUB / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentMar 16, 2004
Modify descriptorJun 4, 2011
Modify leaving atom flagMar 31, 2014
Other modificationAug 12, 2019
Other modificationDec 19, 2019
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / Nikkaji / PubChem / SureChEMBL / ZINC / 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 10.04O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
CACTVS 3.341C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1

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InChIKey

InChI 1.03MNLRQHMNZILYPY-MDMHTWEWSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-GlcpNAc3<C3O2>

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0MurNAc

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