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PAW : Summary
Code ![](/pdbe/static/images/help.png)
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PAW
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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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N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHANE-1,2-DIAMINE
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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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C8 H23 N5
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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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189.302 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 |
10.04 |
NCCNCCNCCNCCN |
SMILES
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CACTVS |
3.341 |
NCCNCCNCCNCCN |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CNCCNCCNCCN)N |
Canonical SMILES
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CACTVS |
3.341 |
NCCNCCNCCNCCN |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CNCCNCCNCCN)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FAGUFWYHJQFNRV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (13 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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2006-09-11
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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PAW : Atoms of Molecule
Total Number of Atoms: 36
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-1.72 |
1.89 |
-0.856 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.34 |
2.042 |
-0.482 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-0.147 |
2.007 |
1.025 |
4 |
C5 |
C |
C5 |
N |
N |
N |
0 |
1.407 |
2.156 |
2.849 |
5 |
C6 |
C |
C6 |
N |
N |
N |
0 |
2.867 |
2.271 |
3.252 |
6 |
N4 |
N |
N4 |
N |
N |
N |
0 |
1.232 |
2.18 |
1.396 |
7 |
N7 |
N |
N7 |
N |
N |
N |
0 |
3.036 |
2.226 |
4.68 |
8 |
C8 |
C |
C8 |
N |
N |
N |
0 |
4.446 |
2.328 |
5.059 |
9 |
C9 |
C |
C9 |
N |
N |
N |
0 |
4.638 |
2.244 |
6.564 |
10 |
N10 |
N |
N10 |
N |
N |
N |
0 |
6.021 |
2.364 |
6.942 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
6.185 |
2.346 |
8.396 |
12 |
C12 |
C |
C12 |
N |
N |
N |
0 |
7.646 |
2.436 |
8.804 |
13 |
N13 |
N |
N13 |
N |
N |
N |
0 |
7.814 |
2.398 |
10.232 |
14 |
HN11 |
H |
1HN1 |
N |
N |
N |
0 |
-2.15 |
2.588 |
-1.442 |
15 |
HN12 |
H |
2HN1 |
N |
N |
N |
0 |
-2.288 |
1.213 |
-0.372 |
16 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
0.223 |
1.242 |
-0.974 |
17 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
-0.002 |
3.003 |
-0.882 |
18 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
-0.711 |
2.818 |
1.498 |
19 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
-0.485 |
1.056 |
1.449 |
20 |
H51 |
H |
1H5 |
N |
N |
N |
0 |
0.812 |
2.976 |
3.264 |
21 |
H52 |
H |
2H5 |
N |
N |
N |
0 |
0.991 |
1.208 |
3.206 |
22 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
3.442 |
1.439 |
2.834 |
23 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
3.306 |
3.209 |
2.898 |
24 |
HN4 |
H |
HN4 |
N |
N |
N |
0 |
1.804 |
1.432 |
0.99 |
25 |
HN7 |
H |
HN7 |
N |
N |
N |
0 |
2.527 |
3.0 |
5.121 |
26 |
H81 |
H |
1H8 |
N |
N |
N |
0 |
4.812 |
3.289 |
4.683 |
27 |
H82 |
H |
2H8 |
N |
N |
N |
0 |
4.984 |
1.526 |
4.543 |
28 |
H91 |
H |
1H9 |
N |
N |
N |
0 |
4.272 |
1.293 |
6.961 |
29 |
H92 |
H |
2H9 |
N |
N |
N |
0 |
4.099 |
3.059 |
7.057 |
30 |
HN10 |
H |
HN10 |
N |
N |
N |
0 |
6.411 |
3.243 |
6.583 |
31 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
5.748 |
1.411 |
8.757 |
32 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
5.605 |
3.181 |
8.803 |
33 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
8.105 |
3.363 |
8.446 |
34 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
8.204 |
1.589 |
8.393 |
35 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
8.736 |
2.263 |
10.615 |
36 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
7.001 |
2.302 |
10.82 |
PAW : Chemical Bonds
Total Number of Bonds: 35
PAW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
PAW |
2ie1 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723893504844) |
Bound ligand
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2 |
1 |
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