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- ChemComp-NNG: 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-6-O-phosphono-al... -

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Basic information

EntryDatabase: PDB chemical components / ID: NNG
NameName: 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-6-O-phosphono-alpha-D-glucopyranose
Synonyms: N-ACETYLPHOSPHONOAMIDATE-D-GLUCOSAMINE-6-PHOSPHATE;

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Chemical information

Composition
Formula: C7H17NO10P2 / Number of atoms: 37 / Formula weight: 337.158 / Formal charge: 0
Others

PA1

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: NNG / Ideal coordinates details: OpenEye OEToolkits / Parent comp.: PA1
History
Create componentMar 26, 2007
Modify descriptorJun 4, 2011
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 / PubChem / 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=P(O)(O)OCC1OC(O)C(NP(=O)(O)C)C(O)C1O
CACTVS 3.341C[P](O)(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CP(=O)(NC1C(C(C(OC1O)COP(=O)(O)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H17NO10P2/c1-19(12,13)8-4-6(10)5(9)3(18-7(4)11)2-17-20(14,15)16/h3-7,9-11H,2H2,1H3,(H2,8,12,13)(H2,14,15,16)/t3-,4-,5-,6-,7+/m1/s1

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InChIKey

InChI 1.03YCTZDNRMKSWCHF-GKHCUFPYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-6-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-3-yl]phosphonamidic acid

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PDB entries

Showing all 1 items

PDB-2p53:
Crystal structure of N-acetyl-D-glucosamine-6-phosphate deacetylase D273N mutant complexed with N-acetyl phosphonamidate-d-glucosamine-6-phosphate

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