ChemComp-I3Y: 2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo...

Basic information

• Entry: Database: PDB chemical components / ID: I3Y
• Name: Name: 2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene

Chemical information

Composition

Formula: C₉H₈NO₃V / Number of atoms: 22 / Formula weight: 229.106 / Formal charge: 1

Others

7qwh

Type: non-polymer / PDB classification: HETAIN / Three letter code: I3Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QWH

History

Create component	Feb 10, 2022
Modify descriptor	Aug 22, 2022
Initial release	Feb 1, 2023

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

Details

SMILES

• CACTVS 3.385: O[V]1(O)Oc2cccc3ccc[n+]1c23
• OpenEye OEToolkits 2.0.7: c1cc2ccc[n+]3c2c(c1)O[V]3(O)O

SMILES CANONICAL

• CACTVS 3.385: O[V]1(O)Oc2cccc3ccc[n+]1c23
• OpenEye OEToolkits 2.0.7: c1cc2ccc[n+]3c2c(c1)O[V]3(O)O

InChI

• InChI 1.06: InChI=1S/C9H7NO.2H2O.V/c11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-6,11H;2*1H2;/q;;;+4/p-3

InChIKey

• InChI 1.06: VHSPINZPWRCWRI-UHFFFAOYSA-K

PDB entries

Showing all 1 items

PDB-7qwh:
X-ray structure of the adduct formed upon reaction of a vanadium hydroxyquinoline complex with RNase A