P9V
(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
Created: | 2019-08-06 |
Last modified: | 2020-08-19 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 30 |
Chiral Atom Count | 4 |
Bond Count | 30 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | (2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol |
Systematic Name (OpenEye OEToolkits) | (2~{R},3~{S},4~{S},5~{R})-2-(2-methylsulfanylethyl)piperidine-3,4,5-triol |
Formula | C8 H17 N O3 S |
Molecular Weight | 207.29 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CSCCC1NCC(C(C1O)O)O |
SMILES | CACTVS | 3.385 | CSCC[CH]1NC[CH](O)[CH](O)[CH]1O |
SMILES | OpenEye OEToolkits | 2.0.7 | CSCCC1C(C(C(CN1)O)O)O |
Canonical SMILES | CACTVS | 3.385 | CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CSCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C8H17NO3S/c1-13-3-2-5-7(11)8(12)6(10)4-9-5/h5-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1 |
InChIKey | InChI | 1.03 | ZTGUKWHBLOJEPU-NGJRWZKOSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 154572772 |