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- ChemComp-MDP: N-carboxyl-N-methyl-beta-muramic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MDP
NameName: N-carboxyl-N-methyl-beta-muramic acid / Synonyms: N-CARBOXY-N-METHYL-MURAMIC ACID

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Chemical information

Composition
Formula: C11H19NO9 / Number of atoms: 40 / Formula weight: 309.27 / Formal charge: 0
Others

1loc

MUR

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: MDP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1LOC / Parent comp.: MUR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
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 11.02O=C(O)C(OC1C(O)C(OC(O)C1N(C(=O)O)C)CO)C
CACTVS 3.352C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1N(C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.352C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N(C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N(C)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H19NO9/c1-4(9(15)16)20-8-6(12(2)11(18)19)10(17)21-5(3-13)7(8)14/h4-8,10,13-14,17H,3H2,1-2H3,(H,15,16)(H,18,19)/t4-,5-,6-,7-,8-,10-/m1/s1

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InChIKey

InChI 1.03PVOFHMJNZUCTDT-MXGCPANSSA-N

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SYSTEMATIC NAME

ACDLabs 11.023-O-[(1R)-1-carboxyethyl]-2-[carboxy(methyl)amino]-2-deoxy-alpha-D-glucopyranose
OpenEye OEToolkits 1.6.1(2R)-2-[(2R,3R,4R,5S,6R)-3-[carboxy(methyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

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PDB entries

Showing all 1 items

PDB-1loc:
INTERACTION OF A LEGUME LECTIN WITH TWO COMPONENTS OF THE BACTERIAL CELL WALL

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