MKC

6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL

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

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1 entries where MKC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	6

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Chemical Component Summary
Name	6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL
Systematic Name (OpenEye OEToolkits)	1-(ethoxymethyl)-6-(phenylmethyl)-5-propan-2-yl-pyrimidine-2,4-dione
Formula	C₁₇ H₂₂ N₂ O₃
Molecular Weight	302.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C
SMILES	CACTVS	3.341	CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2
Canonical SMILES	CACTVS	3.341	CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2
InChI	InChI	1.03	InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChIKey	InChI	1.03	MLILORUFDVLTSP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08188
Name	Emivirine
Groups	investigational
Description	Emivirine has been used in trials studying the treatment of HIV Infections.
Synonyms	1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil Emivirine
Categories	Anti-Infective Agents Anti-Retroviral Agents Antiviral Agents Enzyme Inhibitors Nucleic Acid Synthesis Inhibitors Pyrimidines Pyrimidinones Reverse Transcriptase Inhibitors
CAS number	149950-60-7

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