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AKE : Summary
Code ![](/pdbe/static/images/help.png)
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AKE
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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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1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
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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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C22 H28 N4 O4
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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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412.482 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=C2c1ccccc1C(=O)c3c2c(ccc3NCCNCCO)NCCNCCO |
SMILES
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CACTVS |
3.370 |
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)NCCNCCO)NCCNCCO |
Canonical SMILES
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CACTVS |
3.370 |
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)NCCNCCO)NCCNCCO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FFGSXKJJVBXWCY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (30 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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2012-08-03
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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AKE : Atoms of Molecule
Total Number of Atoms: 58
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O01 |
O |
O01 |
N |
N |
N |
0 |
-2.614 |
2.284 |
-0.533 |
2 |
C02 |
C |
C02 |
N |
N |
N |
0 |
-1.431 |
2.278 |
-0.253 |
3 |
C03 |
C |
C03 |
N |
Y |
N |
0 |
-0.704 |
3.549 |
-0.043 |
4 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
-1.398 |
4.743 |
0.121 |
5 |
C08 |
C |
C08 |
N |
Y |
N |
0 |
0.703 |
3.549 |
-0.007 |
6 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
-0.702 |
5.923 |
0.317 |
7 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
0.681 |
5.923 |
0.35 |
8 |
C07 |
C |
C07 |
N |
Y |
N |
0 |
1.387 |
4.744 |
0.189 |
9 |
C09 |
C |
C09 |
N |
N |
N |
0 |
1.44 |
2.279 |
-0.178 |
10 |
O10 |
O |
O10 |
N |
N |
N |
0 |
2.637 |
2.286 |
-0.395 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.708 |
1.005 |
-0.082 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
1.395 |
-0.205 |
0.047 |
13 |
N13 |
N |
N13 |
N |
N |
N |
0 |
2.781 |
-0.218 |
0.087 |
14 |
C14 |
C |
C14 |
N |
N |
N |
0 |
3.5 |
-1.493 |
0.161 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
5.006 |
-1.227 |
0.192 |
16 |
N16 |
N |
N16 |
N |
N |
N |
0 |
5.727 |
-2.505 |
0.267 |
17 |
C17 |
C |
C17 |
N |
N |
N |
0 |
7.18 |
-2.289 |
0.298 |
18 |
C18 |
C |
C18 |
N |
N |
N |
0 |
7.894 |
-3.64 |
0.376 |
19 |
O19 |
O |
O19 |
N |
N |
N |
0 |
7.648 |
-4.378 |
-0.822 |
20 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
0.679 |
-1.403 |
0.137 |
21 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-0.685 |
-1.404 |
0.099 |
22 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-1.395 |
-0.206 |
-0.029 |
23 |
N23 |
N |
N23 |
N |
N |
N |
0 |
-2.781 |
-0.221 |
-0.065 |
24 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-3.5 |
-1.496 |
-0.116 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-5.007 |
-1.232 |
-0.149 |
26 |
N26 |
N |
N26 |
N |
N |
N |
0 |
-5.727 |
-2.511 |
-0.2 |
27 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-7.18 |
-2.296 |
-0.233 |
28 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-7.894 |
-3.648 |
-0.286 |
29 |
O29 |
O |
O29 |
N |
N |
N |
0 |
-7.645 |
-4.367 |
0.923 |
30 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
-0.705 |
1.004 |
-0.113 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.478 |
4.749 |
0.096 |
32 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.242 |
6.849 |
0.444 |
33 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.213 |
6.851 |
0.502 |
34 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.467 |
4.752 |
0.216 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.274 |
0.616 |
0.065 |
36 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.205 |
-2.023 |
1.066 |
37 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.255 |
-2.099 |
-0.711 |
38 |
H8 |
H |
H8 |
N |
N |
N |
0 |
5.3 |
-0.697 |
-0.713 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.25 |
-0.621 |
1.064 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.468 |
-3.112 |
-0.497 |
41 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.489 |
-1.766 |
-0.606 |
42 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.439 |
-1.69 |
1.171 |
43 |
H14 |
H |
H14 |
N |
N |
N |
0 |
8.966 |
-3.477 |
0.489 |
44 |
H15 |
H |
H15 |
N |
N |
N |
0 |
7.52 |
-4.201 |
1.232 |
45 |
H16 |
H |
H16 |
N |
N |
N |
0 |
8.072 |
-5.247 |
-0.843 |
46 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.211 |
-2.338 |
0.236 |
47 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-1.221 |
-2.339 |
0.165 |
48 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-3.275 |
0.614 |
-0.056 |
49 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-3.207 |
-2.042 |
-1.014 |
50 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.253 |
-2.088 |
0.765 |
51 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.299 |
-0.686 |
0.749 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.253 |
-0.64 |
-1.03 |
53 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-5.466 |
-3.105 |
0.573 |
54 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-7.487 |
-1.758 |
0.664 |
55 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-7.441 |
-1.712 |
-1.115 |
56 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-8.967 |
-3.488 |
-0.399 |
57 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-7.521 |
-4.223 |
-1.134 |
58 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-8.069 |
-5.235 |
0.959 |
AKE : Chemical Bonds
Total Number of Bonds: 60
AKE : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
AKE |
4g0w ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724152728060) |
Bound ligand
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2 |
1 |
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