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SQ : Summary
Code ![](/pdbe/static/images/help.png)
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SQ
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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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3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-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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C7 H12 N2 O2
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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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156.182 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 |
O=C1C(=O)C(NCC)C1NC |
SMILES
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CACTVS |
3.341 |
CCN[CH]1[CH](NC)C(=O)C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCNC1C(C(=O)C1=O)NC |
Canonical SMILES
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CACTVS |
3.341 |
CCN[C@@H]1[C@H](NC)C(=O)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCNC1C(C(=O)C1=O)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H12N2O2/c1-3-9-5-4(8-2)6(10)7(5)11/h4-5,8-9H,3H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FYAIPBIOBLLUAM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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23 (11 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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2002-08-13
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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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