![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
Q5D : Summary
Code ![](/pdbe/static/images/help.png)
|
Q5D
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C16 H14 N2 O S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
282.36 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N |
SMILES
|
CACTVS |
3.385 |
O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N |
Canonical SMILES
|
CACTVS |
3.385 |
O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WYAGGMZTARRIDX-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
34 (20 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)
|
2019-09-23
|
Last modified at ![](/pdbe/static/images/help.png)
|
2019-11-08
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|