![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
R4E : Summary
Code ![](/pdbe/static/images/help.png)
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R4E
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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-amino-3-pentylisoquinolin-1(2H)-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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C14 H18 N2 O
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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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230.306 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=C1c2cccc(c2C=C(N1)CCCCC)N |
SMILES
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CACTVS |
3.385 |
CCCCCC1=Cc2c(N)cccc2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCCC1=Cc2c(cccc2N)C(=O)N1 |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCC1=Cc2c(N)cccc2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCCC1=Cc2c(cccc2N)C(=O)N1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LHCBLZMUDUKRFG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (17 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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2014-08-08
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Last modified at ![](/pdbe/static/images/help.png)
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2015-07-24
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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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R4E : Atoms of Molecule
Total Number of Atoms: 35
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAA |
C |
CAA |
N |
Y |
N |
0 |
-3.463 |
0.971 |
-0.493 |
2 |
CAB |
C |
CAB |
N |
Y |
N |
0 |
-4.321 |
-0.096 |
-0.64 |
3 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-3.889 |
-1.394 |
-0.407 |
4 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
-2.584 |
-1.644 |
-0.02 |
5 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
-1.695 |
-0.572 |
0.136 |
6 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
-2.141 |
0.747 |
-0.104 |
7 |
CAG |
C |
CAG |
N |
N |
N |
0 |
-1.186 |
1.847 |
0.068 |
8 |
CAH |
C |
CAH |
N |
N |
N |
0 |
-0.304 |
-0.772 |
0.542 |
9 |
CAI |
C |
CAI |
N |
N |
N |
0 |
0.505 |
0.292 |
0.676 |
10 |
NAJ |
N |
NAJ |
N |
N |
N |
0 |
0.078 |
1.569 |
0.445 |
11 |
OAK |
O |
OAK |
N |
N |
N |
0 |
-1.53 |
2.999 |
-0.129 |
12 |
CAL |
C |
CAL |
N |
N |
N |
0 |
1.935 |
0.069 |
1.096 |
13 |
NAM |
N |
NAM |
N |
N |
N |
0 |
-2.158 |
-2.952 |
0.214 |
14 |
CAQ |
C |
CAQ |
N |
N |
N |
0 |
6.621 |
-0.528 |
-0.535 |
15 |
CAN |
C |
CAN |
N |
N |
N |
0 |
2.826 |
-0.003 |
-0.146 |
16 |
CAO |
C |
CAO |
N |
N |
N |
0 |
4.278 |
-0.23 |
0.28 |
17 |
CAP |
C |
CAP |
N |
N |
N |
0 |
5.169 |
-0.302 |
-0.962 |
18 |
HAA |
H |
HAA |
N |
N |
N |
0 |
-3.809 |
1.977 |
-0.682 |
19 |
HAB |
H |
HAB |
N |
N |
N |
0 |
-5.343 |
0.08 |
-0.941 |
20 |
HAC |
H |
HAC |
N |
N |
N |
0 |
-4.578 |
-2.217 |
-0.528 |
21 |
HAH |
H |
HAH |
N |
N |
N |
0 |
0.069 |
-1.768 |
0.734 |
22 |
HNAJ |
H |
HNAJ |
N |
N |
N |
0 |
0.705 |
2.3 |
0.556 |
23 |
HAL |
H |
HAL |
N |
N |
N |
0 |
2.261 |
0.894 |
1.729 |
24 |
HAN |
H |
HAN |
N |
N |
N |
0 |
2.5 |
-0.829 |
-0.78 |
25 |
HALA |
H |
HALA |
N |
N |
N |
0 |
2.009 |
-0.867 |
1.651 |
26 |
HNAM |
H |
HNAM |
N |
N |
N |
0 |
-2.777 |
-3.691 |
0.105 |
27 |
HNAA |
H |
HNAA |
N |
N |
N |
0 |
-1.242 |
-3.123 |
0.485 |
28 |
HANA |
H |
HANA |
N |
N |
N |
0 |
2.752 |
0.932 |
-0.701 |
29 |
HAO |
H |
HAO |
N |
N |
N |
0 |
4.603 |
0.596 |
0.913 |
30 |
HAOA |
H |
HAOA |
N |
N |
N |
0 |
4.352 |
-1.165 |
0.835 |
31 |
HAP |
H |
HAP |
N |
N |
N |
0 |
4.843 |
-1.127 |
-1.595 |
32 |
HAPA |
H |
HAPA |
N |
N |
N |
0 |
5.094 |
0.633 |
-1.517 |
33 |
HAQ |
H |
HAQ |
N |
N |
N |
0 |
7.255 |
-0.579 |
-1.42 |
34 |
HAQA |
H |
HAQA |
N |
N |
N |
0 |
6.946 |
0.297 |
0.098 |
35 |
HAQB |
H |
HAQB |
N |
N |
N |
0 |
6.695 |
-1.463 |
0.02 |
R4E : Chemical Bonds
Total Number of Bonds: 36
R4E : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
R4E |
4uvs ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723380717259) |
Bound ligand
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2 |
1 |
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