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DUI : Summary
Code ![](/pdbe/static/images/help.png)
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DUI
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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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4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-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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C13 H11 N3 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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273.244 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=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O |
SMILES
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CACTVS |
3.385 |
Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(c(c1)N)C(=O)N(C2=O)C3CCC(=O)NC3=O |
Canonical SMILES
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CACTVS |
3.385 |
Nc1cccc2C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)c12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(c(c1)N)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UVSMNLNDYGZFPF-MRVPVSSYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (20 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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2021-11-30
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Last modified at ![](/pdbe/static/images/help.png)
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2023-01-20
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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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