4KX

1,5 Dienoyl-CoA

Created: 2015-04-01
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count98
Chiral Atom Count5
Bond Count101
Aromatic Bond Count10
2D diagram of 4KX
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Chemical Component Summary

Name1,5 Dienoyl-CoA
SynonymsCyclohex-1,5-diene-1-carbonyl-CoA
Systematic Name (OpenEye OEToolkits)S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] cyclohexa-1,5-diene-1-carbothioate
FormulaC28 H42 N7 O17 P3 S
Molecular Weight873.656
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(c4c(nc1)n(C2OC(C(C2O)OP(=O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N
SMILESCACTVS3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4
SMILESOpenEye OEToolkits1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O
Canonical SMILESCACTVS3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O
InChIInChI1.03 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKeyInChI1.03 IHXBZDHPKCDGKN-TYHXJLICSA-N

Related Resource References

Resource NameReference
PubChem 9543186
ChEBI CHEBI:15520