ChemComp-RV8: Triglycidyl isocyanurate

Basic information

• Entry: Database: PDB chemical components / ID: RV8
• Name: Name: Triglycidyl isocyanurate; Synonyms: 1,3,5-tris[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

Chemical information

Composition

Formula: C₁₂H₁₅N₃O₆ / Number of atoms: 36 / Formula weight: 297.264 / Formal charge: 0

Others

7aqj

Type: non-polymer / PDB classification: HETAIN / Three letter code: RV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AQJ

History

Create component	Oct 22, 2020
Initial release	Dec 2, 2020
Modify synonyms	Mar 13, 2021

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

Details

SMILES

• CACTVS 3.385: O=C1N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C(=O)N1C[CH]4CO4
• OpenEye OEToolkits 2.0.7: C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4

SMILES CANONICAL

• CACTVS 3.385: O=C1N(C[C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]4CO4
• OpenEye OEToolkits 2.0.7: C1[C@@H](O1)CN2C(=O)N(C(=O)N(C2=O)C[C@H]3CO3)C[C@H]4CO4

InChI

• InChI 1.03: InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9-/m0/s1

InChIKey

• InChI 1.03: OUPZKGBUJRBPGC-CIUDSAMLSA-N

PDB entries

Showing all 1 items

PDB-7aqj:
Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate.