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MJ5 : Summary
Code ![](/pdbe/static/images/help.png)
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MJ5
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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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5-methyl-2-phenoxyphenol
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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 H12 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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200.233 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(c1ccccc1)c2ccc(cc2O)C |
SMILES
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CACTVS |
3.370 |
Cc1ccc(Oc2ccccc2)c(O)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(c(c1)O)Oc2ccccc2 |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccc(Oc2ccccc2)c(O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(c(c1)O)Oc2ccccc2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HUPPMDCSGSHZHI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (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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2013-05-15
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Last modified at ![](/pdbe/static/images/help.png)
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2013-05-31
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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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MJ5 : Atoms of Molecule
Total Number of Atoms: 27
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAA |
C |
CAA |
N |
N |
N |
0 |
4.274 |
1.739 |
0.186 |
2 |
OAB |
O |
OAB |
N |
N |
N |
0 |
1.893 |
-2.49 |
-0.322 |
3 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-4.082 |
0.89 |
-0.025 |
4 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
-3.234 |
0.984 |
-1.112 |
5 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
-3.742 |
0.095 |
1.054 |
6 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
-2.043 |
0.285 |
-1.124 |
7 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
-2.552 |
-0.607 |
1.048 |
8 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
1.776 |
1.597 |
0.258 |
9 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
0.597 |
0.877 |
0.201 |
10 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
3.032 |
-0.418 |
-0.072 |
11 |
OAK |
O |
OAK |
N |
N |
N |
0 |
-0.528 |
-1.203 |
-0.051 |
12 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
2.991 |
0.95 |
0.123 |
13 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
1.854 |
-1.145 |
-0.13 |
14 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
-1.698 |
-0.514 |
-0.042 |
15 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
0.631 |
-0.495 |
0.007 |
16 |
HAA |
H |
HAA |
N |
N |
N |
0 |
4.62 |
1.786 |
1.219 |
17 |
HAAA |
H |
HAAA |
N |
N |
N |
0 |
5.03 |
1.253 |
-0.429 |
18 |
HAAB |
H |
HAAB |
N |
N |
N |
0 |
4.098 |
2.749 |
-0.184 |
19 |
HOAB |
H |
HOAB |
N |
N |
N |
0 |
1.936 |
-3.003 |
0.497 |
20 |
HAC |
H |
HAC |
N |
N |
N |
0 |
-5.011 |
1.441 |
-0.016 |
21 |
HAD |
H |
HAD |
N |
N |
N |
0 |
-3.502 |
1.605 |
-1.954 |
22 |
HAE |
H |
HAE |
N |
N |
N |
0 |
-4.406 |
0.023 |
1.902 |
23 |
HAF |
H |
HAF |
N |
N |
N |
0 |
-1.38 |
0.358 |
-1.973 |
24 |
HAG |
H |
HAG |
N |
N |
N |
0 |
-2.286 |
-1.227 |
1.891 |
25 |
HAH |
H |
HAH |
N |
N |
N |
0 |
1.749 |
2.666 |
0.405 |
26 |
HAI |
H |
HAI |
N |
N |
N |
0 |
-0.35 |
1.385 |
0.308 |
27 |
HAJ |
H |
HAJ |
N |
N |
N |
0 |
3.983 |
-0.92 |
-0.178 |
MJ5 : Chemical Bonds
Total Number of Bonds: 28
MJ5 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MJ5 |
4bnj ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725439056336) |
Bound ligand
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8 |
1 |
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