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- ChemComp-491: 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha... -

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Basic information

EntryDatabase: PDB chemical components / ID: 491
NameName: 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
Synonyms: 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;

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Chemical information

Composition
Formula: C11H20NO11P / Number of atoms: 44 / Formula weight: 373.25 / Formal charge: 0
Others

4y7u

NDG

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 491 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y7U / Parent comp.: NDG
History
Create componentFeb 16, 2015
Initial releaseMar 18, 2015
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 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 12.01O=C(O)C(OC1C(O)C(OC(OP(=O)(O)O)C1NC(=O)C)CO)C
CACTVS 3.385C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(O)=O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.9.2C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03DTSXRQWOCZUNPL-YVNCZSHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 1.9.2(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phosphonooxy-oxan-4-yl]oxypropanoic acid

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PDB entries

Showing all 2 items

PDB-4y7u:
Structural analysis of MurU

PDB-4y7v:
Structural analysis of MurU

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