![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
VM7 : Summary
Code ![](/pdbe/static/images/help.png)
|
VM7
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3-(3-methylsulfonylphenyl)benzoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C14 H12 O4 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
276.308 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CRFKLEDBWMGUED-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
31 (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)
|
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)
|
2017-07-27
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-01-05
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|