ATY

3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE

Created:	2000-03-09
Last modified:	2011-06-04

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1 entries where ATY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	4
Bond Count	47
Aromatic Bond Count	0

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Chemical Component Summary
Name	3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] ethanoate
Formula	C₁₂ H₁₈ N₂ O₁₂ P₂
Molecular Weight	444.225
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2OC(=O)C
SMILES	CACTVS	3.341	CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C
Canonical SMILES	CACTVS	3.341	CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)OC(=O)C
InChI	InChI	1.03	InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1
InChIKey	InChI	1.03	UWSIAAWKEICIJY-IVZWLZJFSA-N

Drug Info: DrugBank

DrugBank ID	DB02549
Name	3'-O-Acetylthymidine-5'-diphosphate
Groups	experimental
Synonyms	3'-O-Acetylthymidine 5'-(trihydrogen diphosphate) 3'-O-Acetylthymidine-5'-diphosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
dTDP-4-dehydrorhamnose 3,5-epimerase	MMIVIKTAIPDVLILEPKVFGDERGFFFESYNQQTFEELIGRKVTFVQDN...	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