![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
OXI : Summary
Code ![](/pdbe/static/images/help.png)
|
OXI
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
OXOLINIC ACID
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C13 H11 N O5
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
261.23 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1c3c(N(C=C1C(=O)O)CC)cc2OCOc2c3 |
SMILES
|
CACTVS |
3.341 |
CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCN1C=C(C(=O)c2c1cc3c(c2)OCO3)C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCN1C=C(C(=O)c2c1cc3c(c2)OCO3)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KYGZCKSPAKDVKC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
30 (19 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAD
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2002-01-14
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|