Y12

4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

Created:	2005-11-10
Last modified:	2011-06-04

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1 entries where Y12 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
Systematic Name (OpenEye OEToolkits)	[2-acetyloxy-5-[(E)-3-oxo-3-(phenethylamino)prop-1-enyl]phenyl] ethanoate
Formula	C₂₁ H₂₁ N O₅
Molecular Weight	367.395
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Oc1cc(ccc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2)C
SMILES	CACTVS	3.341	CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Oc1ccc(cc1OC(=O)C)C=CC(=O)NCCc2ccccc2
Canonical SMILES	CACTVS	3.341	CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Oc1ccc(cc1OC(=O)C)\C=C\C(=O)NCCc2ccccc2
InChI	InChI	1.03	InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
InChIKey	InChI	1.03	GARHCDOTUULBOQ-PKNBQFBNSA-N

Drug Info: DrugBank

DrugBank ID	DB08753
Name	4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
Groups	experimental
Synonyms	4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Peptide deformylase	MALLEIIHYPSKILRTISKEVVSFDAKLHQQLDDMYETMIASEGIGLAAI...	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