RSN
(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
| Created: | 2020-10-20 |
| Last modified: | 2020-12-09 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 56 |
| Chiral Atom Count | 5 |
| Bond Count | 58 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | (3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid |
| Systematic Name (OpenEye OEToolkits) | (3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid |
| Formula | C17 H23 N5 O10 S |
| Molecular Weight | 489.457 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc2c(c1N)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)CO |
| Canonical SMILES | CACTVS | 3.385 | N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc2c(c1N)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C17H23N5O10S/c18-8-1-7(4-23)2-10-13(8)22(6-20-10)17-15(27)14(26)11(32-17)5-31-33(29,30)21-16(28)9(19)3-12(24)25/h1-2,6,9,11,14-15,17,23,26-27H,3-5,18-19H2,(H,21,28)(H,24,25)/t9-,11+,14+,15+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | NPTGVUDUYJMSLG-OULBZCFASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 155289323 |
