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IUY : Summary
Code ![](/pdbe/static/images/help.png)
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IUY
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H20 F3 N4 O2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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453.436 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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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
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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
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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
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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 |
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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 |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (33 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-09-24
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Last modified at ![](/pdbe/static/images/help.png)
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2016-07-29
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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IUY : Atoms of Molecule
Total Number of Atoms: 53
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-1.16 |
1.507 |
-0.328 |
2 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-1.897 |
1.081 |
0.911 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.181 |
1.53 |
-0.405 |
4 |
N4 |
N |
N4 |
N |
N |
N |
0 |
0.966 |
1.172 |
0.664 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
0.839 |
1.958 |
-1.692 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.513 |
-0.276 |
0.687 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.884 |
-0.434 |
0.782 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-4.455 |
-1.674 |
0.577 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-3.645 |
-2.77 |
0.273 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-2.262 |
-2.603 |
0.179 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-1.705 |
-1.357 |
0.381 |
12 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-1.91 |
1.894 |
-1.462 |
13 |
O13 |
O |
O13 |
N |
N |
N |
0 |
-1.342 |
2.324 |
-2.449 |
14 |
O14 |
O |
O14 |
N |
N |
N |
0 |
-3.255 |
1.787 |
-1.449 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-3.949 |
2.197 |
-2.63 |
16 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-5.454 |
2.004 |
-2.429 |
17 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-4.23 |
-4.059 |
0.06 |
18 |
N18 |
N |
N18 |
N |
N |
N |
0 |
-4.694 |
-5.082 |
-0.109 |
19 |
N19 |
N |
N19 |
N |
Y |
N |
1 |
-0.966 |
1.013 |
2.042 |
20 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
0.345 |
1.053 |
1.904 |
21 |
N21 |
N |
N21 |
N |
Y |
N |
0 |
0.914 |
0.962 |
3.127 |
22 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-0.113 |
0.869 |
4.04 |
23 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-1.265 |
0.903 |
3.342 |
24 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
2.336 |
0.936 |
0.512 |
25 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
3.259 |
1.804 |
1.082 |
26 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
4.612 |
1.568 |
0.93 |
27 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
5.047 |
0.47 |
0.211 |
28 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
4.131 |
-0.396 |
-0.357 |
29 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
2.777 |
-0.169 |
-0.204 |
30 |
C30 |
C |
C30 |
N |
N |
N |
0 |
4.61 |
-1.591 |
-1.14 |
31 |
F31 |
F |
F31 |
N |
N |
N |
0 |
6.009 |
-1.611 |
-1.151 |
32 |
F32 |
F |
F32 |
N |
N |
N |
0 |
4.131 |
-2.762 |
-0.543 |
33 |
F33 |
F |
F33 |
N |
N |
N |
0 |
4.135 |
-1.51 |
-2.453 |
34 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.683 |
1.803 |
1.133 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.567 |
2.99 |
-1.914 |
36 |
H5A |
H |
H5A |
N |
N |
N |
0 |
1.921 |
1.881 |
-1.59 |
37 |
H5B |
H |
H5B |
N |
N |
N |
0 |
0.504 |
1.311 |
-2.503 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.51 |
0.414 |
1.017 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.525 |
-1.796 |
0.652 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.629 |
-3.447 |
-0.055 |
41 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.636 |
-1.226 |
0.305 |
42 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.741 |
3.248 |
-2.827 |
43 |
H15A |
H |
H15A |
N |
N |
N |
0 |
-3.615 |
1.595 |
-3.475 |
44 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.662 |
0.952 |
-2.232 |
45 |
H16A |
H |
H16A |
N |
N |
N |
0 |
-5.788 |
2.605 |
-1.584 |
46 |
H16B |
H |
H16B |
N |
N |
N |
0 |
-5.983 |
2.316 |
-3.329 |
47 |
HN21 |
H |
HN21 |
N |
N |
N |
0 |
1.863 |
0.962 |
3.325 |
48 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-0.014 |
0.785 |
5.112 |
49 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.259 |
0.851 |
3.76 |
50 |
H25 |
H |
H25 |
N |
N |
N |
0 |
2.92 |
2.662 |
1.643 |
51 |
H26 |
H |
H26 |
N |
N |
N |
0 |
5.33 |
2.242 |
1.373 |
52 |
H27 |
H |
H27 |
N |
N |
N |
0 |
6.105 |
0.288 |
0.093 |
53 |
H29 |
H |
H29 |
N |
N |
N |
0 |
2.062 |
-0.848 |
-0.645 |
IUY : Chemical Bonds
Total Number of Bonds: 56
IUY : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
IUY |
5a8x ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724122616360) |
Bound ligand
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1 |
1 |
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