RRB
[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
| Created: | 2020-10-20 |
| Last modified: | 2020-10-28 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 5 |
| Bond Count | 67 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
| Systematic Name (OpenEye OEToolkits) | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
| Formula | C22 H27 N5 O9 S |
| Molecular Weight | 537.543 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4cc(CO)cc(N)c34 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3c(cc(c4)CO)N)O)O)N)O |
| Canonical SMILES | CACTVS | 3.385 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4cc(CO)cc(N)c34 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3c(cc(c4)CO)N)O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O9S/c23-14-6-12(8-28)7-16-18(14)27(10-25-16)22-20(31)19(30)17(36-22)9-35-37(33,34)26-21(32)15(24)5-11-1-3-13(29)4-2-11/h1-4,6-7,10,15,17,19-20,22,28-31H,5,8-9,23-24H2,(H,26,32)/t15-,17+,19+,20+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | BKJCUHPLMCZZDC-JZACSSPNSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 154815699 |
