SCD

SUCCINYL(CARBADETHIA)-COENZYME A

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count97
Chiral Atom Count7
Bond Count99
Aromatic Bond Count10
2D diagram of SCD
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Chemical Component Summary

NameSUCCINYL(CARBADETHIA)-COENZYME A
Systematic Name (OpenEye OEToolkits)7-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-4-oxo-heptanoic acid
FormulaC26 H42 N7 O19 P3
Molecular Weight849.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)CCC(=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
SMILESCACTVS3.341CC(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)NCCCC(=O)CCC(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCC(=O)CCC(=O)O)O
Canonical SMILESCACTVS3.341 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)NCCCC(=O)CCC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(CO[P@@](=O)(O)O[P@@](=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)NCCCC(=O)CCC(=O)O)O
InChIInChI1.03 InChI=1S/C26H42N7O19P3/c1-26(2,21(39)24(40)29-9-7-16(35)28-8-3-4-14(34)5-6-17(36)37)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,38-39H,3-11H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t15-,19-,20-,21+,25-/m1/s1
InChIKeyInChI1.03 WPCFLGXXWJIJOV-ZMHDXICWSA-N

Related Resource References

Resource NameReference
PubChem 449560