![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
J2G : Summary
Code ![](/pdbe/static/images/help.png)
|
J2G
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C20 H21 F3 N2 O5 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
458.451 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BGLAMEXMBJAJBI-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
52 (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)
|
2018-08-03
|
Last modified at ![](/pdbe/static/images/help.png)
|
2019-12-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|