![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
J4B : Summary
Code ![](/pdbe/static/images/help.png)
|
J4B
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C18 H18 F2 N2 O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
364.343 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCc1c(c(ccc1C(=O)NNC(=O)C(c2cc(cc(c2)F)F)O)O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CCc1c(C)c(O)ccc1C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SSNAPUUWBPZGOY-INIZCTEOSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (26 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)
|
2019-01-23
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-02-07
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|