UC4

1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE

Created:	1999-07-08
Last modified:	2020-06-05

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1 entries where UC4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	6

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Chemical Component Summary
Name	1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
Synonyms	UC84
Systematic Name (OpenEye OEToolkits)	propan-2-yl 2-chloro-5-[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonylamino]benzoate
Formula	C₁₆ H₁₈ Cl N O₄ S
Molecular Weight	355.836
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C=1SCCOC=1C)Nc2cc(C(=O)OC(C)C)c(Cl)cc2
SMILES	CACTVS	3.341	CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl
Canonical SMILES	CACTVS	3.341	CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl
InChI	InChI	1.03	InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey	InChI	1.03	FMQGUMRNTBJHEA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08682
Name	1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
Groups	experimental
Synonyms	1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE

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