CAA

ACETOACETYL-COENZYME A

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

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34 entries where CAA is found as a standalone ligand1 entries where CAA is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	7
Bond Count	96
Aromatic Bond Count	10

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Chemical Component Summary
Name	ACETOACETYL-COENZYME A
Systematic Name (OpenEye OEToolkits)	S-[2-[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]ethyl] 3-oxobutanethioate
Formula	C₂₅ H₄₀ N₇ O₁₈ P₃ S
Molecular Weight	851.607
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
SMILES	CACTVS	3.341	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.341	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI	InChI	1.03	InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKey	InChI	1.03	OJFDKHTZOUZBOS-CITAKDKDSA-N

Drug Info: DrugBank

DrugBank ID	DB03059
Name	Acetoacetyl-CoA
Groups	experimental
Synonyms	S-acetoacetyl-coenzyme A Acetoacetyl-Coenzyme A 3-Acetoacetyl-CoA S-Acetoacetyl-coenzym A Acetoacetyl-CoA S-acetoacetyl-CoA Acetoacetyl coenzyme A
Categories	Adenine Nucleotides Coenzymes Enzymes and Coenzymes Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleotides Purine Nucleotides Purines Ribonucleotides Thioesters of coenzyme A
CAS number	1420-36-6

Drug Targets

Name	Target Sequence	Pharmacological Action
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	MAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATG...	unknown
Acetyl-CoA acetyltransferase	MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVN...	unknown
Short-chain specific acyl-CoA dehydrogenase, mitochondrial	MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAE...	unknown
Enoyl-CoA hydratase, mitochondrial	MAALRVLLSCVRGPLRPPVRCPAWRPFASGANFEYIIAEKRGKNNTVGLI...	unknown
1,4-Dihydroxy-2-naphthoyl-CoA synthase	MVAPAGEQGRSSTALSDNPFDAKAWRLVDGFDDLTDITYHRHVDDATVRV...	unknown
Acyl-CoA dehydrogenase, short-chain specific	MDFNLTDIQQDFLKLAHDFGEKKLAPTVTERDHKGIYDKELIDELLSLGI...	unknown
HMG-CoA synthase	MTIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQD...	unknown
3-hydroxy-3-methylglutaryl CoA synthase	MTIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQD...	unknown
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682