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- ChemComp-4QY: 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QY
NameName: 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose
Synonyms: beta-N-acetylglucosamine-6-phosphate; N-acetyl-6-O-phosphono-beta-D-glucosamine;

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Chemical information

Composition
Formula: C8H16NO9P / Number of atoms: 35 / Formula weight: 301.188 / Formal charge: 0
Others

4zsk

NAG

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: 4QY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZSK / Parent comp.: NAG
History
Create componentMay 13, 2015
Initial releaseJun 8, 2016
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 / Brenda / ChEBI / Metabolights / PubChem / PubChem_TPharma / 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 12.01C1(NC(C)=O)C(OC(C(C1O)O)COP(=O)(O)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03BRGMHAYQAZFZDJ-FMDGEEDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(acetylamino)-2-deoxy-6-O-phosphono-beta-D-glucopyranose
OpenEye OEToolkits 1.9.2[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-GlcpNAc6PO3

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PDB entries

Showing all 3 items

PDB-4zsk:
Crystal structure of the effector-binding domain of DasR (DasR-EBD) in complex with N-acetylglucosamine-6-phosphate

PDB-7en5:
The crystal structure of Escherichia coli MurR in complex with N-acetylglucosamine-6-phosphate

PDB-7p9l:
N-acetylglucosamine kinase from Plesiomonas shigelloides compexed with alpha-N-acetylglucosamine-6-phosphate

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