95H
~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide
| Created: | 2017-04-23 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 49 |
| Chiral Atom Count | 7 |
| Bond Count | 50 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide |
| Synonyms | RB02 |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-nitro-benzamide |
| Formula | C16 H22 N2 O8 S |
| Molecular Weight | 402.419 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O |
| Canonical SMILES | CACTVS | 3.385 | CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O |
| InChI | InChI | 1.03 | InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | KAMQPAUJKUPLQE-CVTPPLIDSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 129316476 |
