ChemComp-JIW: beta-D-manno-configured cyclophellitol aziridine, reacted form

Basic information

• Entry: Database: PDB chemical components / ID: JIW
• Name: Name: beta-D-manno-configured cyclophellitol aziridine, reacted form; Synonyms: (1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Chemical information

Composition

Formula: C₇H₁₅NO₅ / Number of atoms: 28 / Formula weight: 193.198 / Formal charge: 0

Others

7op6

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OP6

History

Create component	Apr 28, 2022
Initial release	May 18, 2022
Modify descriptor	Aug 22, 2022

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

Details

SMILES

• CACTVS 3.385: N[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)N)O

SMILES CANONICAL

• CACTVS 3.385: N[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)N)O

InChI

• InChI 1.06: InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4+,5-,6-,7+/m0/s1

InChIKey

• InChI 1.06: SWVTZDDSAFUTKS-DOMFMGKQSA-N

PDB entries

Showing all 1 items

PDB-7op6:
Bacteroides thetaiotaomicron mannosidase GH2 with beta-manno-configured cyclophellitol aziridine