Q4Z
[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
| Created: | 2020-05-12 |
| Last modified: | 2021-05-19 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 31 |
| Chiral Atom Count | 5 |
| Bond Count | 32 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate |
| Systematic Name (OpenEye OEToolkits) | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate |
| Formula | C8 H13 N O8 S |
| Molecular Weight | 283.256 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=[NH+]C2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O |
| Canonical SMILES | CACTVS | 3.385 | CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[S]([O-])(=O)=O)O[C@@H]2O1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)COS(=O)(=O)[O-])O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | JTXHTZSXIURMTP-PVFLNQBWSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 25259821 |
