![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
EH1 : Summary
Code ![](/pdbe/static/images/help.png)
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EH1
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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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4-cyclohexylbenzoic 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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C13 H16 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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204.265 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 |
C1(CCCCC1)c2ccc(C(=O)O)cc2 |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(cc1)C2CCCCC2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C2CCCCC2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(cc1)C2CCCCC2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C2CCCCC2)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QCIWHVKGVVQHIY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (15 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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2018-01-10
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-11
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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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EH1 : Atoms of Molecule
Total Number of Atoms: 31
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
N |
N |
0 |
-1.873 |
0.528 |
0.0 |
2 |
C13 |
C |
C2 |
N |
N |
N |
0 |
-4.571 |
-0.614 |
0.001 |
3 |
C15 |
C |
C3 |
N |
N |
N |
0 |
-2.462 |
-0.13 |
1.249 |
4 |
O01 |
O |
O1 |
N |
N |
N |
0 |
4.566 |
0.849 |
0.001 |
5 |
C02 |
C |
C4 |
N |
N |
N |
0 |
3.843 |
-0.127 |
0.001 |
6 |
O03 |
O |
O2 |
N |
N |
N |
0 |
4.379 |
-1.362 |
0.001 |
7 |
C04 |
C |
C5 |
N |
Y |
N |
0 |
2.375 |
0.041 |
0.0 |
8 |
C05 |
C |
C6 |
N |
Y |
N |
0 |
1.816 |
1.321 |
0.0 |
9 |
C06 |
C |
C7 |
N |
Y |
N |
0 |
0.445 |
1.471 |
0.0 |
10 |
C07 |
C |
C8 |
N |
Y |
N |
0 |
-0.376 |
0.357 |
0.0 |
11 |
C08 |
C |
C9 |
N |
Y |
N |
0 |
0.171 |
-0.914 |
0.0 |
12 |
C09 |
C |
C10 |
N |
Y |
N |
0 |
1.541 |
-1.078 |
-0.005 |
13 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-2.462 |
-0.13 |
-1.249 |
14 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-3.982 |
0.044 |
-1.249 |
15 |
C14 |
C |
C13 |
N |
N |
N |
0 |
-3.982 |
0.044 |
1.25 |
16 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.117 |
1.591 |
0.0 |
17 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.654 |
-0.49 |
0.001 |
18 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.327 |
-1.677 |
0.001 |
19 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.218 |
-1.192 |
1.25 |
20 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.042 |
0.339 |
2.139 |
21 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.344 |
-1.422 |
0.002 |
22 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.455 |
2.191 |
0.0 |
23 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.011 |
2.46 |
-0.001 |
24 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.475 |
-1.779 |
0.001 |
25 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.967 |
-2.071 |
-0.009 |
26 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.043 |
0.339 |
-2.139 |
27 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.218 |
-1.193 |
-1.249 |
28 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.402 |
-0.425 |
-2.139 |
29 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.226 |
1.106 |
-1.249 |
30 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.226 |
1.107 |
1.25 |
31 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.401 |
-0.425 |
2.14 |
EH1 : Chemical Bonds
Total Number of Bonds: 32
EH1 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EH1 |
6c2d ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724394889454) |
Bound ligand
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1 |
1 |
EH1 |
7tnu ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724394889454) |
Bound ligand
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1 |
1 |
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