ChemComp-JI6: (6~{S})-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}...

Basic information

• Entry: Database: PDB chemical components / ID: JI6
• Name: Name: (6~{S})-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one

Chemical information

Composition

Formula: C₁₁H₁₁CuNO₄ / Number of atoms: 28 / Formula weight: 284.755 / Formal charge: 0

Others

7yrk

Type: non-polymer / PDB classification: HETAIN / Three letter code: JI6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YRK

History

Create component	Aug 16, 2022
Initial release	May 10, 2023

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

Details

SMILES

• CACTVS 3.385: C[CH](O)[CH]1N=Cc2ccccc2O[Cu]OC1=O
• OpenEye OEToolkits 2.0.7: CC(C1C(=O)O[Cu]2[N]1=Cc3ccccc3O2)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](O)[C@@H]1N=Cc2ccccc2O[Cu]OC1=O
• OpenEye OEToolkits 2.0.7: C[C@H]([C@H]1C(=O)O[Cu]2[N]1=Cc3ccccc3O2)O

InChI

• InChI 1.06: InChI=1S/C11H13NO4.Cu/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14;/h2-7,10,13-14H,1H3,(H,15,16);/q;+2/p-2/b12-6+;/t7-,10+;/m1./s1

InChIKey

• InChI 1.06: RLMUPHKMYNMLMB-NBDMYRNNSA-L

PDB entries

Showing all 1 items

PDB-7yrk:
Crystal structure of the hen egg lysozyme-2-oxidobenzylidene-threoninato-copper (II) complex