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

Formal Charge0
Atom Count56
Chiral Atom Count5
Bond Count58
Aromatic Bond Count10
2D diagram of RSN
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Chemical Component Summary

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
FormulaC17 H23 N5 O10 S
Molecular Weight489.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
SMILESOpenEye OEToolkits2.0.7c1c(cc2c(c1N)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)CO
Canonical SMILESCACTVS3.385 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 SMILESOpenEye OEToolkits2.0.7 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
InChIInChI1.03 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
InChIKeyInChI1.03 NPTGVUDUYJMSLG-OULBZCFASA-N

Related Resource References

Resource NameReference
PubChem 155289323