OVN
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
| Created: | 2020-04-06 |
| Last modified: | 2020-12-02 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 74 |
| Chiral Atom Count | 5 |
| Bond Count | 75 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
|---|---|
| Name | [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate |
| Systematic Name (OpenEye OEToolkits) | [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate |
| Formula | C21 H39 N5 O8 S |
| Molecular Weight | 521.628 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CCCCO)nn2)[CH](O)[CH]1O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CCCCO)O)O)N |
| Canonical SMILES | CACTVS | 3.385 | CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCCCO)nn2)[C@H](O)[C@@H]1O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CCCCO)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H39N5O8S/c1-14(2)10-17(22)21(30)24-35(31,32)34-13-18-20(29)19(28)15(12-33-18)6-5-8-26-11-16(23-25-26)7-3-4-9-27/h11,14-15,17-20,27-29H,3-10,12-13,22H2,1-2H3,(H,24,30)/t15-,17+,18-,19+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | GYRXQACHPUUHBN-MTEHYEEQSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 155289293 |
