ChemComp-1SD: (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol

Basic information

• Entry: Database: PDB chemical components / ID: 1SD
• Name: Name: (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol; Synonyms: (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-sulfonamide; (1S)-D-Galactopyranosylsulfonamide

Chemical information

Composition

Formula: C₆H₁₃NO₇S / Number of atoms: 28 / Formula weight: 243.235 / Formal charge: 0

Others

3hkq

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 1SD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HKQ

History

Create component	Jun 2, 2009
Modify descriptor	Jun 4, 2011
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 / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=S(=O)(N)C1OC(C(O)C(O)C1O)CO
• CACTVS 3.341: N[S](=O)(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)S(=O)(=O)N)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: N[S](=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S(=O)(=O)N)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H13NO7S/c7-15(12,13)6-5(11)4(10)3(9)2(1-8)14-6/h2-6,8-11H,1H2,(H2,7,12,13)/t2-,3+,4+,5-,6+/m1/s1

InChIKey

• InChI 1.03: OQMMAWGZUDHRTA-PHYPRBDBSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol
• OpenEye OEToolkits 1.5.0: (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-sulfonamide

PDB entries

Showing all 1 items

PDB-3hkq:
Human carbonic anhydrase II in complex with 1-S-D-Galactopyranosylsulfonamide