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

Basic information

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

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 component	Mar 26, 2007
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=P(O)(O)OCC1OC(O)C(NP(=O)(O)C)C(O)C1O
• CACTVS 3.341: C[P](O)(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: CP(=O)(NC1C(C(C(OC1O)COP(=O)(O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: C[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 1.5.0: C[P@@](=O)(N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O)O

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: YCTZDNRMKSWCHF-GKHCUFPYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2-deoxy-2-{[(S)-hydroxy(methyl)phosphoryl]amino}-6-O-phosphono-alpha-D-glucopyranose
• OpenEye OEToolkits 1.5.0: methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-3-yl]phosphonamidic acid

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