ChemComp-PO8: (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)c...

Basic information

• Entry: Database: PDB chemical components / ID: PO8
• Name: Name: (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Chemical information

Composition

Formula: C₇H₁₆NO₅ / Number of atoms: 29 / Formula weight: 194.206 / Formal charge: 1

Others

6ytr

Type: non-polymer / PDB classification: HETAIN / Three letter code: PO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YTR

History

Create component	Apr 26, 2020
Modify atom id	Apr 26, 2020
Initial release	May 12, 2021

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

Details

SMILES

• CACTVS 3.385: [NH3+][CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
• OpenEye OEToolkits 2.0.7: C(C1C(C(C(C(C1O)O)O)O)[NH3+])O

SMILES CANONICAL

• CACTVS 3.385: [NH3+][C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
• OpenEye OEToolkits 2.0.7: C([C@H]1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)[NH3+])O

InChI

• InChI 1.03: InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/p+1/t2-,3+,4+,5-,6-,7-/m0/s1

InChIKey

• InChI 1.03: SWVTZDDSAFUTKS-ARYBSUEZSA-O

PDB entries

Showing all 2 items

PDB-6ytr:
Structure of recombinant human beta-glucocerebrosidase in complex with cyclophellitol aziridine inhibitor

PDB-8r06:
CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE