![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
XGH : Summary
Code ![](/pdbe/static/images/help.png)
|
XGH
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C23 H23 F7 N2 O5 S2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
604.558 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F |
SMILES
|
CACTVS |
3.385 |
CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XUCORPNQMQOUMD-HNNXBMFYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
62 (39 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)
|
2017-11-17
|
Last modified at ![](/pdbe/static/images/help.png)
|
2017-12-15
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|