ChemComp-PNJ: 4-nitrophenyl 2-amino-2-deoxy-beta-D-glucopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: PNJ
• Name: Name: 4-nitrophenyl 2-amino-2-deoxy-beta-D-glucopyranoside; Synonyms: PNP-BETA-D-GLUCOSAMINE; 4-nitrophenyl 2-amino-2-deoxy-beta-D-glucoside; 4-nitrophenyl 2-amino-2-deoxy-D-glucoside

Chemical information

Composition

Formula: C₁₂H₁₆N₂O₇ / Number of atoms: 37 / Formula weight: 300.265 / Formal charge: 0

Others

2vzu

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VZU

History

Create component	Aug 5, 2008
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Other modification	Oct 16, 2019
Other modification	Jul 3, 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 / Brenda / NMRShiftDB / PubChem / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O
• OpenEye OEToolkits 2.0.7: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+]([O-])=O
• OpenEye OEToolkits 2.0.7: c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N

InChI

• InChI 1.03: InChI=1S/C12H16N2O7/c13-9-11(17)10(16)8(5-15)21-12(9)20-7-3-1-6(2-4-7)14(18)19/h1-4,8-12,15-17H,5,13H2/t8-,9-,10-,11-,12-/m1/s1

InChIKey

• InChI 1.03: ZRNBGANFPXCMFT-LZQZFOIKSA-N

PDB entries

Showing all 2 items

PDB-2vzt:
Complex of Amycolatopsis orientalis exo-chitosanase CsxA E541A with PNP-beta-D-glucosamine

PDB-2vzu:
Complex of Amycolatopsis orientalis exo-chitosanase CsxA D469A with PNP-beta-D-glucosamine