Y5H

3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM

Created:2011-01-13
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count59
Chiral Atom Count4
Bond Count63
Aromatic Bond Count11
2D diagram of Y5H
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
Systematic Name (OpenEye OEToolkits)3-[(3aS,4R,5S,8aS,8bR)-4-[2-(5-chlorothiophen-2-yl)-1,3-oxazol-4-yl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
FormulaC22 H28 Cl N4 O3 S
Molecular Weight464.001
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4coc(n4)c5sc(Cl)cc5
SMILESOpenEye OEToolkits1.6.1C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4coc(n4)c5ccc(s5)Cl
Canonical SMILESCACTVS3.352 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4coc(n4)c5sc(Cl)cc5
Canonical SMILESOpenEye OEToolkits1.6.1 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl
InChIInChI1.03 InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-14-6-4-9-25(14)19(18(17)22(26)29)13-12-30-20(24-13)15-7-8-16(23)31-15/h7-8,12,14,17-19H,4-6,9-11H2,1-3H3/q+1/t14-,17-,18-,19-/m0/s1
InChIKeyInChI1.03 JCNHSXPHCSYYCR-QZHFEQFPSA-N

Related Resource References

Resource NameReference
PubChem 54751670
ChEMBL CHEMBL4294106