ChemComp-3J4: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfony...

Basic information

• Entry: Database: PDB chemical components / ID: 3J4
• Name: Name: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol

Chemical information

Composition

Formula: C₁₀H₂₀N₂O₁₀S₂ / Number of atoms: 44 / Formula weight: 392.403 / Formal charge: 0

Others

4r5a

Type: L-saccharide / PDB classification: ATOMS / Three letter code: 3J4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5A

History

Create component	Aug 25, 2014
Modify name	Oct 6, 2014
Modify value order	Oct 6, 2014
Initial release	Oct 15, 2014
Other modification	Jul 3, 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 12.01: O=S(=O)(N1CCC(OS(=O)(=O)N)C1)C2OC(C(O)C(O)C2O)CO
• CACTVS 3.385: N[S](=O)(=O)O[CH]1CCN(C1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
• OpenEye OEToolkits 1.7.6: C1CN(CC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: N[S](=O)(=O)O[C@@H]1CCN(C1)[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
• OpenEye OEToolkits 1.7.6: C1CN(C[C@@H]1OS(=O)(=O)N)S(=O)(=O)[C@H]2[C@H]([C@H]([C@@H](C(O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C10H20N2O10S2/c11-24(19,20)22-5-1-2-12(3-5)23(17,18)10-9(16)8(15)7(14)6(4-13)21-10/h5-10,13-16H,1-4H2,(H2,11,19,20)/t5-,6?,7-,8+,9+,10+/m1/s1

InChIKey

• InChI 1.03: TWZVGIAZMOMKML-NGXNFIGVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol
• OpenEye OEToolkits 1.7.6: [(3R)-1-[(2S,3S,4S,5S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonylpyrrolidin-3-yl] sulfamate

PDB entries

Showing all 2 items

PDB-4r5a:
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate

PDB-4r5b:
Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate