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3AL : Summary
Code ![](/pdbe/static/images/help.png)
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3AL
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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-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA
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Synonyms ![](/pdbe/static/images/help.png)
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(S)-ALLANTOIN
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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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C4 H6 N4 O3
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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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158.115 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=C(NC1C(=O)NC(=O)N1)N |
SMILES
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CACTVS |
3.341 |
NC(=O)N[CH]1NC(=O)NC1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1(C(=O)NC(=O)N1)NC(=O)N |
Canonical SMILES
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CACTVS |
3.341 |
NC(=O)N[C@H]1NC(=O)NC1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[C@H]1(C(=O)NC(=O)N1)NC(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | POJWUDADGALRAB-SFOWXEAESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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17 (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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2007-06-04
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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