ABY

N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE

Created:	2003-06-09
Last modified:	2011-06-04

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2 entries where ABY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	6

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Chemical Component Summary
Name	N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
Systematic Name (OpenEye OEToolkits)	2-[[(2R)-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]ethanoic acid
Formula	C₁₇ H₂₅ N₃ O₅ S
Molecular Weight	383.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CNC(=O)C(NC(=O)CCCN)CSCc1ccc(OC)cc1
SMILES	CACTVS	3.341	COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O)cc1
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCCN
Canonical SMILES	CACTVS	3.341	COc1ccc(CSC[C@H](NC(=O)CCCN)C(=O)NCC(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCCN
InChI	InChI	1.03	InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKey	InChI	1.03	OMOPDEZZBQHMGS-AWEZNQCLSA-N

Drug Info: DrugBank

DrugBank ID	DB02943
Name	N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine
Groups	experimental
Synonyms	N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutathione S-transferase A1	MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYL...	unknown
Glutathione S-transferase A1	MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYL...	unknown	ligand

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