T5A

P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE

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

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7 entries where T5A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	85
Chiral Atom Count	11
Bond Count	89
Aromatic Bond Count	10

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Chemical Component Summary
Name	P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Formula	C₂₀ H₃₀ N₇ O₂₃ P₅
Molecular Weight	891.354
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
Canonical SMILES	CACTVS	3.341	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=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)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
InChI	InChI	1.03	InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
InChIKey	InChI	1.03	JCFDSPQTEMXXLO-SLFMBYJQSA-N

Drug Info: DrugBank

DrugBank ID	DB03280
Name	p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate
Groups	experimental
Synonyms	p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thymidylate kinase	MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE...	unknown	ligand
Thymidylate kinase	MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIG...	unknown	ligand
Thymidylate kinase	MRSKYIVIEGLEGAGKTTARNVVVETLEQLGIRDMVFTREPGGTQLAEKL...	unknown	ligand
Thymidine kinase	MAACVPPGEAPRSASGTPTRRQVTIVRIYLDGVYGIGKSTTGRVMASAAS...	unknown	ligand
Thymidine kinase	MAQLYFYYSAMNAGKSTALLQSSYNYQERGMRTVVYTAEIDDRFGAGKVS...	unknown	ligand

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