![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
738 : Summary
Code ![](/pdbe/static/images/help.png)
|
738
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C16 H13 F N2 O S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
300.351 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3 |
SMILES
|
CACTVS |
3.341 |
Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F |
Canonical SMILES
|
CACTVS |
3.341 |
Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YVYPYORTKAIUGJ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
34 (21 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)
|
2006-12-07
|
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
|
|