111

(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE

Created:	2000-11-07
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	2
Bond Count	54
Aromatic Bond Count	6

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Chemical Component Summary
Name	(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE
Systematic Name (OpenEye OEToolkits)	(1R,2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methylsulfonylamino)pyrrolidine-2-carboxamide
Formula	C₁₆ H₂₅ N₃ O₇ S₂
Molecular Weight	435.516
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
SMILES	CACTVS	3.341	CCCCOc1ccc(cc1)[S](=O)(=O)N2C[CH](C[CH]2C(=O)NO)N[S](C)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCOc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C
Canonical SMILES	CACTVS	3.341	CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N[S](C)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCOc1ccc(cc1)S(=O)(=O)[N@@]2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKey	InChI	1.03	ULDXUWXTVRRUND-SWLSCSKDSA-N

Drug Info: DrugBank

DrugBank ID	DB02367
Name	(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
Groups	experimental
Synonyms	(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Stromelysin-1	MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQ...	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