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- ChemComp-5OV: (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OV
NameName: (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxathiazole-4,5,6-triol
Synonyms: Cyclophellitol Sulfamidate probe KK131

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Chemical information

Composition
Formula: C7H13NO7S / Number of atoms: 29 / Formula weight: 255.246 / Formal charge: 0
Others

7p4c

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5OV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P4C
History
Create componentJul 13, 2021
Initial releaseJul 27, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12
OpenEye OEToolkits 2.0.7C(C1C(C(C(C2C1OS(=O)(=O)N2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)N2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H13NO7S/c9-1-2-4(10)6(12)5(11)3-7(2)15-16(13,14)8-3/h2-12H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1

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InChIKey

InChI 1.03LDXSPHJOJCEWFB-MAFUWASYSA-N

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PDB entries

Showing all 2 items

PDB-7p4c:
Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with noncovalent Cyclophellitol Sulfamidate probe KK131

PDB-8b5m:
Crystal structure of GH47 alpha-1,2-mannosidase from Caulobacter K31 strain in complex with cyclosulfamidate inhibitor

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