ChemComp-9VH: [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfo...

Basic information

• Entry: Database: PDB chemical components / ID: 9VH
• Name: Name: [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid

Chemical information

Composition

Formula: C₆H₁₃NO₅S / Number of atoms: 26 / Formula weight: 211.236 / Formal charge: 0

Others

5oht

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9VH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OHT

History

Create component	Jul 18, 2017
Initial release	Aug 8, 2018

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: O[CH]1CNC[CH](C[S](O)(=O)=O)[CH]1O
• OpenEye OEToolkits 2.0.6: C1C(C(C(CN1)O)O)CS(=O)(=O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@@H]1CNC[C@H](C[S](O)(=O)=O)[C@H]1O
• OpenEye OEToolkits 2.0.6: C1[C@@H]([C@H]([C@@H](CN1)O)O)CS(=O)(=O)O

InChI

• InChI 1.03: InChI=1S/C6H13NO5S/c8-5-2-7-1-4(6(5)9)3-13(10,11)12/h4-9H,1-3H2,(H,10,11,12)/t4-,5-,6-/m1/s1

InChIKey

• InChI 1.03: RCSXCFCCYYFFCY-HSUXUTPPSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid

PDB entries

Showing all 3 items

PDB-5oht:
A GH31 family sulfoquinovosidase from E. coli in complex with aza-sugar inhibitor IFGSQ

PDB-5ohy:
A GH31 family sulfoquinovosidase in complex with aza-sugar inhibitor IFGSQ

PDB-6pnr:
A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ