UC3

1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE

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

Find Related PDB Entry
1 entries where UC3 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

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

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE
Synonyms	UC38
Systematic Name (OpenEye OEToolkits)	propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Formula	C₁₄ H₁₈ Cl N O₃ S
Molecular Weight	315.816
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(C)C)c1cc(ccc1Cl)NC(=S)OC(C)C
SMILES	CACTVS	3.341	CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C
Canonical SMILES	CACTVS	3.341	CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C
InChI	InChI	1.03	InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKey	InChI	1.03	AXTNFJKQZPETJA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08681
Name	1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE
Groups	experimental
Synonyms	1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]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