![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
194 : Summary
Code ![](/pdbe/static/images/help.png)
|
194
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C21 H14 N2 O8
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
422.344 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
[O-][N+](=O)c1cccc(c1)C(=O)Nc3ccccc3Oc2ccc(C(=O)O)c(C(=O)O)c2 |
SMILES
|
CACTVS |
3.341 |
OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])Oc3ccc(c(c3)C(=O)O)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NAQUAVBNIYTIIS-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
45 (31 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)
|
2005-03-29
|
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
|
|