LAQ

5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE

Created: 2006-12-27
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count6
Bond Count63
Aromatic Bond Count10
2D diagram of LAQ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE
SynonymsLIPOYL-AMP
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 5-[(3R)-1,2-dithiolan-3-yl]pentanoate
FormulaC18 H26 N5 O8 P S2
Molecular Weight535.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OC(=O)CCCCC4SSCC4
SMILESCACTVS3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4CCSS4)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4CCSS4)O)O)N
Canonical SMILESCACTVS3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@@H]4CCSS4)O)O)N
InChIInChI1.03 InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1
InChIKeyInChI1.03 QWEGOCJRZOKSOE-ADUAKINBSA-N

Related Resource References

Resource NameReference
PubChem 5288705
ChEBI CHEBI:83864