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S13 : Summary
Code ![](/pdbe/static/images/help.png)
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S13
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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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(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
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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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C15 H21 N O6
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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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311.33 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 |
O1C(C(O)C(O)C(O)C13ONC(c2ccc(cc2)C)C3)CO |
SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH](CO)[CH](O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O)O)O)ON2 |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)[C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HRCKGDOSPBFICB-MZHQWRCYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (22 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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2007-09-04
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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