![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
EJO : Summary
Code ![](/pdbe/static/images/help.png)
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EJO
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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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7-(diethylamino)chromen-2-one
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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 H15 N 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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217.264 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 |
CCN(CC)c1ccc2C=CC(=O)Oc2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCN(CC)c1ccc2c(c1)OC(=O)C=C2 |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)c1ccc2C=CC(=O)Oc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCN(CC)c1ccc2c(c1)OC(=O)C=C2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QXAMGWKESXGGNV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (16 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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2020-01-08
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-07
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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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EJO : 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 |
CBF |
C |
C1 |
N |
N |
N |
0 |
3.741 |
0.693 |
0.092 |
2 |
CAQ |
C |
C2 |
N |
N |
N |
0 |
2.747 |
1.595 |
0.306 |
3 |
CBG |
C |
C3 |
N |
N |
N |
0 |
3.421 |
-0.648 |
-0.198 |
4 |
OAE |
O |
O1 |
N |
N |
N |
0 |
4.322 |
-1.445 |
-0.388 |
5 |
OBB |
O |
O2 |
N |
N |
N |
0 |
2.149 |
-1.069 |
-0.271 |
6 |
CBI |
C |
C4 |
N |
Y |
N |
0 |
1.114 |
-0.226 |
-0.069 |
7 |
CAP |
C |
C5 |
N |
Y |
N |
0 |
-0.194 |
-0.677 |
-0.147 |
8 |
CBH |
C |
C6 |
N |
Y |
N |
0 |
1.362 |
1.128 |
0.231 |
9 |
CAN |
C |
C7 |
N |
Y |
N |
0 |
0.293 |
2.006 |
0.442 |
10 |
CAM |
C |
C8 |
N |
Y |
N |
0 |
-0.989 |
1.548 |
0.357 |
11 |
CBE |
C |
C9 |
N |
Y |
N |
0 |
-1.242 |
0.207 |
0.064 |
12 |
NBP |
N |
N1 |
N |
N |
N |
0 |
-2.555 |
-0.247 |
-0.014 |
13 |
CAS |
C |
C10 |
N |
N |
N |
0 |
-2.826 |
-1.654 |
-0.319 |
14 |
CAB |
C |
C11 |
N |
N |
N |
0 |
-2.898 |
-2.454 |
0.983 |
15 |
CAR |
C |
C12 |
N |
N |
N |
0 |
-3.666 |
0.682 |
0.208 |
16 |
CAA |
C |
C13 |
N |
N |
N |
0 |
-4.075 |
1.315 |
-1.123 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.774 |
1.005 |
0.14 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.973 |
2.628 |
0.526 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.396 |
-1.714 |
-0.372 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.482 |
3.044 |
0.673 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.814 |
2.226 |
0.52 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.776 |
-1.735 |
-0.848 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.027 |
-2.051 |
-0.946 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.1 |
-3.501 |
0.756 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.948 |
-2.373 |
1.512 |
26 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.697 |
-2.057 |
1.609 |
27 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.513 |
0.14 |
0.629 |
28 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.353 |
1.463 |
0.901 |
29 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.228 |
1.856 |
-1.544 |
30 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.388 |
0.534 |
-1.816 |
31 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.902 |
2.006 |
-0.957 |
EJO : Chemical Bonds
Total Number of Bonds: 32
EJO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EJO |
6jez ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724257738714) |
Bound ligand
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1 |
1 |
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