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I3Y : Summary
Code ![](/pdbe/static/images/help.png)
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I3Y
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C9 H8 N O3 V
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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229.106 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O[V]1(O)Oc2cccc3ccc[n+]1c23 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2ccc[n+]3c2c(c1)O[V]3(O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[V]1(O)Oc2cccc3ccc[n+]1c23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2ccc[n+]3c2c(c1)O[V]3(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | VHSPINZPWRCWRI-UHFFFAOYSA-K |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (14 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-02-10
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Last modified at ![](/pdbe/static/images/help.png)
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2023-01-27
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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