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A4K : Summary
Code ![](/pdbe/static/images/help.png)
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A4K
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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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(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
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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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C15 H15 F3 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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316.272 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 |
CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)O)/C(F)(F)F)O)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CQNKVZZCXKPIPC-DNGMOHDESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (22 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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2017-08-15
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Last modified at ![](/pdbe/static/images/help.png)
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2018-06-22
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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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A4K : Atoms of Molecule
Total Number of Atoms: 37
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 |
1.931 |
2.421 |
-0.107 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
2.793 |
1.301 |
-0.227 |
3 |
C4 |
C |
C3 |
N |
N |
N |
0 |
0.923 |
-0.14 |
0.269 |
4 |
C5 |
C |
C4 |
N |
N |
N |
0 |
-0.212 |
-0.297 |
0.526 |
5 |
C6 |
C |
C5 |
N |
N |
N |
0 |
3.222 |
-1.139 |
-0.174 |
6 |
C8 |
C |
C6 |
N |
N |
N |
0 |
-2.313 |
0.843 |
0.916 |
7 |
C9 |
C |
C7 |
N |
N |
N |
0 |
-3.018 |
1.351 |
-0.087 |
8 |
C10 |
C |
C8 |
N |
N |
N |
0 |
-3.178 |
0.606 |
-1.34 |
9 |
C11 |
C |
C9 |
N |
N |
N |
0 |
-2.311 |
-0.618 |
-1.549 |
10 |
C12 |
C |
C10 |
N |
N |
N |
0 |
-2.272 |
-1.383 |
-0.218 |
11 |
C13 |
C |
C11 |
N |
N |
N |
0 |
-2.193 |
1.644 |
2.187 |
12 |
C14 |
C |
C12 |
N |
N |
N |
0 |
-3.696 |
-1.747 |
0.205 |
13 |
C15 |
C |
C13 |
N |
N |
N |
0 |
-1.443 |
-2.658 |
-0.384 |
14 |
O11 |
O |
O1 |
N |
N |
N |
0 |
0.757 |
2.259 |
0.165 |
15 |
O12 |
O |
O2 |
N |
N |
N |
0 |
2.416 |
3.667 |
-0.288 |
16 |
C3 |
C |
C14 |
N |
N |
N |
0 |
2.307 |
0.052 |
-0.046 |
17 |
F20 |
F |
F1 |
N |
N |
N |
0 |
4.515 |
-0.702 |
-0.483 |
18 |
F21 |
F |
F2 |
N |
N |
N |
0 |
3.244 |
-1.842 |
1.036 |
19 |
F22 |
F |
F3 |
N |
N |
N |
0 |
2.757 |
-1.977 |
-1.192 |
20 |
C7 |
C |
C15 |
S |
N |
N |
0 |
-1.634 |
-0.493 |
0.849 |
21 |
O7 |
O |
O3 |
N |
N |
N |
0 |
-1.74 |
-1.137 |
2.12 |
22 |
O10 |
O |
O4 |
N |
N |
N |
0 |
-3.98 |
0.957 |
-2.18 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.836 |
1.446 |
-0.464 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.477 |
2.322 |
0.021 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.741 |
-1.249 |
-2.326 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.303 |
-0.314 |
-1.831 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.315 |
2.287 |
2.13 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.085 |
2.258 |
2.315 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.094 |
0.967 |
3.036 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.153 |
-2.375 |
-0.561 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.668 |
-2.29 |
1.15 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.284 |
-0.837 |
0.326 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.427 |
-2.395 |
-0.681 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.416 |
-3.199 |
0.562 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.894 |
-3.287 |
-1.15 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.755 |
4.365 |
-0.186 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.334 |
-0.644 |
2.846 |
A4K : Chemical Bonds
Total Number of Bonds: 37
A4K : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
A4K |
5or6 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723248797903) |
Bound ligand
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1 |
1 |
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