RA2

1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE

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

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1 entries where RA2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	6

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Chemical Component Summary
Name	1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
Systematic Name (OpenEye OEToolkits)	4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
Formula	C₁₈ H₂₆ N₂ O₅
Molecular Weight	350.409
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(CC)CC
SMILES	CACTVS	3.341	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O
Canonical SMILES	CACTVS	3.341	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
InChIKey	InChI	1.03	BNIJJJRESBVRNB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03475
Name	1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One
Groups	experimental
Synonyms	1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neuraminidase	MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTM...	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