ZOE

6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid

Created: 2014-10-16
Last modified:  2015-02-18

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count4
Bond Count53
Aromatic Bond Count0
2D diagram of ZOE
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Chemical Component Summary

Name6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
Systematic Name (OpenEye OEToolkits)6-[5-[(3aS,4S,5S,6aR)-2,5-bis(oxidanylidene)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
FormulaC16 H27 N3 O5 S
Molecular Weight373.468
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S2C(C1NC(=O)NC1C2)CCCCC(=O)NCCCCCC(=O)O
SMILESCACTVS3.385OC(=O)CCCCCNC(=O)CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O
SMILESOpenEye OEToolkits1.7.6C1C2C(C(S1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
Canonical SMILESCACTVS3.385 OC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O
Canonical SMILESOpenEye OEToolkits1.7.6 C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
InChIInChI1.03 InChI=1S/C16H27N3O5S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-25(12)24)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-,25-/m0/s1
InChIKeyInChI1.03 WVGTVVXHODUEJR-XNCOPMLMSA-N

Related Resource References

Resource NameReference
PubChem 90478325