ChemComp-OTN: 2-nitrophenyl 1-thio-beta-D-galactopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: OTN
• Name: Name: 2-nitrophenyl 1-thio-beta-D-galactopyranoside; Synonyms: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-oxane-3,4,5-triol; 2-nitrophenyl

Chemical information

Composition

Formula: C₁₂H₁₅NO₇S / Number of atoms: 36 / Formula weight: 317.315 / Formal charge: 0

Others

4ozo

Type: D-saccharide / PDB classification: ATOMS / Three letter code: OTN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OZO

History

Create component	Feb 19, 2014
Initial release	Mar 5, 2014
Modify descriptor	Sep 5, 2014
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 / ChemicalBook / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: [O-][N+](=O)c2c(SC1OC(C(O)C(O)C1O)CO)cccc2
• CACTVS 3.385: OC[CH]1O[CH](Sc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.9.2: c1ccc(c(c1)[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@@H](Sc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 1.9.2: c1ccc(c(c1)[N+](=O)[O-])S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1

InChIKey

• InChI 1.03: SZAOZNVCHHBUDZ-RUXWNWLUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-nitrophenyl 1-thio-beta-D-galactopyranoside
• OpenEye OEToolkits 1.9.2: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-4ozo:
Crystal structure of an a-L-fucosidase GH29 from Bacteroides thetaiotaomicron (BT2192) in complex with oNPTG