![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
IUY : Summary
Code ![](/pdbe/static/images/help.png)
|
IUY
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C24 H20 F3 N4 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
1
|
Molecular weight ![](/pdbe/static/images/help.png)
|
453.436 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C1=C(N(c2[nH]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C |
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JHIVXCHUXFMPOR-OAQYLSRUSA-O |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
53 (33 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)
|
2015-09-24
|
Last modified at ![](/pdbe/static/images/help.png)
|
2016-07-29
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|