![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
1DQ : Summary
Code ![](/pdbe/static/images/help.png)
|
1DQ
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
5-(trifluoromethyl)-1H-imidazole
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C4 H3 F3 N2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
136.075 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)c1cncn1 |
SMILES
|
CACTVS |
3.370 |
FC(F)(F)c1[nH]cnc1 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c([nH]cn1)C(F)(F)F |
Canonical SMILES
|
CACTVS |
3.370 |
FC(F)(F)c1[nH]cnc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c([nH]cn1)C(F)(F)F |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DFLGRTIPTPCKPJ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
12 (9 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)
|
2012-12-13
|
Last modified at ![](/pdbe/static/images/help.png)
|
2013-03-22
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|