CCQ

L-CARNITINYL-COA INNER SALT

Created:	2004-11-11
Last modified:	2021-03-13

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1 entries where CCQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	107
Chiral Atom Count	7
Bond Count	109
Aromatic Bond Count	10

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Chemical Component Summary
Name	L-CARNITINYL-COA INNER SALT
Synonyms	O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSINE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxy-4-trimethylazaniumyl-butanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] phosphate
Formula	C₂₈ H₄₉ N₈ O₁₈ P₃ S
Molecular Weight	910.718
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	CC(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)C[CH](O)C[N+](C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(COP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C[N+](C)(C)C)O)O
Canonical SMILES	CACTVS	3.341	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)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	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)NCCSC(=O)C[C@H](C[N+](C)(C)C)O)O
InChI	InChI	1.03	InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1
InChIKey	InChI	1.03	BBRISSLDTUHWKG-PVMHLSDZSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02516
Name	(R)-carnitinyl-CoA betaine
Groups	experimental
Synonyms	R-carnitinyl-CoA inner salt (R)-carnitinyl-CoA betaine L-carnitinyl-CoA betaine (R)-carnitinyl-CoA βine

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
L-carnitine CoA-transferase	MDHLPMPKFGPLAGLRVVFSGIEIAGPFAGQMFAEWGAEVIWIENVAWAD...	unknown

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