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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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