![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
JO2 : Summary
Code ![](/pdbe/static/images/help.png)
|
JO2
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C12 H9 N3 O7
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
307.216 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+]([O-])=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2=O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccc(cc1C(=O)N[C@H]2CC(=O)NC2=O)[N+]([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1[N+](=O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H9N3O7/c16-9-4-8(11(18)14-9)13-10(17)7-3-5(15(21)22)1-2-6(7)12(19)20/h1-3,8H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QDQOIENHMXVJIB-QMMMGPOBSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
31 (22 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)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2019-03-13
|
Last modified at ![](/pdbe/static/images/help.png)
|
2019-08-02
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|