Chemical Components in the PDB

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I3Y : Summary

Code

I3Y

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,2-bis(oxidanyl)-3-oxa-1-azonia-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene

Formula

C9 H8 N O3 V

Formal charge

1

Molecular weight

229.106 Da

SMILES

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

IUPAC InChI

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

IUPAC InChI key

VHSPINZPWRCWRI-UHFFFAOYSA-K
I3Y

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-10

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned