HEF

1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

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

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1 entries where HEF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	6

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Chemical Component Summary
Name	1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
Systematic Name (OpenEye OEToolkits)	1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-pyrimidine-2,4-dione
Formula	C₁₄ H₁₆ N₂ O₄ S
Molecular Weight	308.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C(=C(Sc1ccccc1)N(C(=O)N2)COCCO)C
SMILES	CACTVS	3.341	CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2
Canonical SMILES	CACTVS	3.341	CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2
InChI	InChI	1.03	InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKey	InChI	1.03	HDMHBHNRWDNNCD-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07892
Name	1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
Groups	experimental
Synonyms	1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	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