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0SA : Summary
Code
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0SA
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One-letter code
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X
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Molecule name
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undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
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Systematic names
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Formula
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C23 H44 O10 S
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Formal charge
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0
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Molecular weight
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512.654 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO |
SMILES
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CACTVS |
3.370 |
CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
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IUPAC InChI | InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1 |
IUPAC InChI key | SQISXDUZDUDUNY-GNKAUAAYSA-N |
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wwPDB Information |
Atom count
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78 (34 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-05-18
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Last modified at
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2012-09-21
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Status
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Released
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Obsoleted
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Not Assigned
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