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27O : Summary
Code ![](/pdbe/static/images/help.png)
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27O
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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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(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
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Synonyms ![](/pdbe/static/images/help.png)
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(R)-Vedaprofen
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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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C19 H22 O2
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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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282.377 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C |
SMILES
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CACTVS |
3.385 |
C[CH](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VZUGVMQFWFVFBX-CYBMUJFWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (21 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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2013-09-05
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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27O : Atoms of Molecule
Total Number of Atoms: 43
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-0.921 |
-1.338 |
-0.489 |
2 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.465 |
-1.258 |
-0.363 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.08 |
-0.064 |
-0.143 |
4 |
C7 |
C |
C7 |
N |
N |
N |
0 |
2.58 |
0.001 |
-0.01 |
5 |
C8 |
C |
C8 |
N |
N |
N |
0 |
3.23 |
-0.632 |
-1.242 |
6 |
C10 |
C |
C10 |
N |
N |
N |
0 |
5.186 |
-1.327 |
0.148 |
7 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
0.31 |
1.107 |
-0.042 |
8 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
0.132 |
3.47 |
0.284 |
9 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.869 |
2.197 |
-0.071 |
10 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.016 |
-1.554 |
1.459 |
11 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-3.756 |
-1.122 |
0.606 |
12 |
O |
O |
O |
N |
N |
N |
0 |
-5.077 |
-1.347 |
0.687 |
13 |
C1 |
C |
C1 |
R |
N |
N |
0 |
-3.194 |
-0.332 |
-0.548 |
14 |
C |
C |
C |
N |
N |
N |
0 |
-3.53 |
-1.039 |
-1.862 |
15 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-1.698 |
-0.224 |
-0.402 |
16 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-1.099 |
1.026 |
-0.171 |
17 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-1.254 |
3.389 |
0.157 |
18 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
0.91 |
2.357 |
0.188 |
19 |
C12 |
C |
C12 |
N |
N |
N |
0 |
3.014 |
-0.76 |
1.244 |
20 |
C11 |
C |
C11 |
N |
N |
N |
0 |
4.536 |
-0.694 |
1.38 |
21 |
C9 |
C |
C9 |
N |
N |
N |
0 |
4.753 |
-0.566 |
-1.106 |
22 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.385 |
-2.298 |
-0.663 |
23 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.059 |
-2.156 |
-0.44 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.892 |
1.042 |
0.071 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.918 |
-1.673 |
-1.322 |
26 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.271 |
-1.28 |
0.245 |
27 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.874 |
-2.368 |
0.068 |
28 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.595 |
4.429 |
0.465 |
29 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.943 |
2.15 |
-0.167 |
30 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-5.39 |
-1.859 |
1.445 |
31 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.632 |
0.667 |
-0.55 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.612 |
-1.117 |
-1.967 |
33 |
H15 |
H |
H15 |
N |
N |
N |
0 |
1.982 |
2.434 |
0.289 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.124 |
-0.467 |
-2.696 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.093 |
-2.038 |
-1.859 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.848 |
4.288 |
0.238 |
37 |
H16 |
H |
H16 |
N |
N |
N |
0 |
2.551 |
-0.309 |
2.122 |
38 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.701 |
-1.801 |
1.163 |
39 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.846 |
-1.236 |
2.273 |
40 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.849 |
0.347 |
1.461 |
41 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.216 |
-1.017 |
-1.983 |
42 |
H21 |
H |
H21 |
N |
N |
N |
0 |
2.921 |
-0.09 |
-2.135 |
43 |
H22 |
H |
H22 |
N |
N |
N |
0 |
5.065 |
0.475 |
-1.025 |
27O : Chemical Bonds
Total Number of Bonds: 45
27O : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
27O |
4mjp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1720928469112) |
Bound ligand
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1 |
1 |
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