![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
5FW : Summary
Code ![](/pdbe/static/images/help.png)
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5FW
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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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ISOPRENALINE
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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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C11 H17 N O3
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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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211.258 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 |
3.352 |
CC(C)NC[CH](O)c1ccc(O)c(O)c1 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC(C)NCC(c1ccc(c(c1)O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
CC(C)NC[C@H](O)c1ccc(O)c(O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JWZZKOKVBUJMES-NSHDSACASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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32 (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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2010-11-30
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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5FW : Atoms of Molecule
Total Number of Atoms: 32
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAI |
C |
CAI |
N |
N |
N |
0 |
5.22 |
-1.181 |
0.121 |
2 |
CAG |
C |
CAG |
N |
N |
N |
0 |
3.97 |
-0.513 |
0.696 |
3 |
CAJ |
C |
CAJ |
N |
N |
N |
0 |
4.359 |
0.804 |
1.371 |
4 |
NAD |
N |
NAD |
N |
N |
N |
0 |
3.017 |
-0.243 |
-0.389 |
5 |
CAF |
C |
CAF |
N |
N |
N |
0 |
1.642 |
-0.172 |
0.123 |
6 |
CAE |
C |
CAE |
R |
N |
N |
0 |
0.68 |
0.109 |
-1.034 |
7 |
OAA |
O |
OAA |
N |
N |
N |
0 |
1.025 |
1.353 |
-1.647 |
8 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
-0.73 |
0.182 |
-0.508 |
9 |
CAK |
C |
CAK |
N |
Y |
N |
0 |
-1.538 |
-0.939 |
-0.544 |
10 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
-1.211 |
1.368 |
0.014 |
11 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
-2.505 |
1.44 |
0.498 |
12 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
-3.321 |
0.322 |
0.46 |
13 |
OAC |
O |
OAC |
N |
N |
N |
0 |
-4.594 |
0.391 |
0.936 |
14 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
-2.835 |
-0.874 |
-0.061 |
15 |
OAB |
O |
OAB |
N |
N |
N |
0 |
-3.632 |
-1.976 |
-0.095 |
16 |
HAI1 |
H |
HAI1 |
N |
N |
N |
0 |
5.927 |
-1.381 |
0.926 |
17 |
HAI2 |
H |
HAI2 |
N |
N |
N |
0 |
4.943 |
-2.119 |
-0.36 |
18 |
HAI3 |
H |
HAI3 |
N |
N |
N |
0 |
5.682 |
-0.519 |
-0.612 |
19 |
HAG |
H |
HAG |
N |
N |
N |
0 |
3.508 |
-1.174 |
1.428 |
20 |
HAJ1 |
H |
HAJ1 |
N |
N |
N |
0 |
4.821 |
1.466 |
0.638 |
21 |
HAJ2 |
H |
HAJ2 |
N |
N |
N |
0 |
3.468 |
1.28 |
1.78 |
22 |
HAJ3 |
H |
HAJ3 |
N |
N |
N |
0 |
5.066 |
0.604 |
2.176 |
23 |
HAD |
H |
HAD |
N |
N |
N |
0 |
3.262 |
0.601 |
-0.885 |
24 |
HAF1 |
H |
HAF1 |
N |
N |
N |
0 |
1.379 |
-1.121 |
0.591 |
25 |
HAF2 |
H |
HAF2 |
N |
N |
N |
0 |
1.569 |
0.629 |
0.859 |
26 |
HAE |
H |
HAE |
N |
N |
N |
0 |
0.753 |
-0.691 |
-1.77 |
27 |
HAA |
H |
HAA |
N |
N |
N |
0 |
0.982 |
2.112 |
-1.05 |
28 |
HAK |
H |
HAK |
N |
N |
N |
0 |
-1.159 |
-1.866 |
-0.948 |
29 |
HAL |
H |
HAL |
N |
N |
N |
0 |
-0.576 |
2.241 |
0.044 |
30 |
HAN |
H |
HAN |
N |
N |
N |
0 |
-2.878 |
2.368 |
0.906 |
31 |
HAC |
H |
HAC |
N |
N |
N |
0 |
-5.248 |
0.647 |
0.272 |
32 |
HAB |
H |
HAB |
N |
N |
N |
0 |
-3.575 |
-2.527 |
0.697 |
5FW : Chemical Bonds
Total Number of Bonds: 32
5FW : Used in PDB Entries
Total Number of PDB Entries: 9
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