title: {4(S)-(Piperidin-1-ylcarbonyl)-4-[3-(trifluoromethyl)phenylsulfonamido]butyl}guanidinium chloride: a model of a graftable thrombin inhibitor.
abstract: In the title compound, C18H27F3N5O3S+.Cl-, the guanidine group forms N-H...Cl hydrogen bonds, with four N...Cl distances in the range 3.164 (3)-3.337 (4) A. In the crystal packing, the cations are further linked by N-H...O and C-H...O interactions. The structure is compared with that of argatroban complexed with thrombin and is the subject of docking studies in the active site of thrombin.
authors.affiliation: Laboratoire de Chimie Biologique Structurale, University of Namur, 61 Rue de Bruxelles, B-5000 Namur, Belgium. catherine.michaux@fundp.ac.be
authors.forename: Catherine
authors.initials: C
authors.lastname: Michaux
authors.forename: Claudio
authors.initials: C
authors.lastname: Salvagnini
authors.forename: Bernadette
authors.initials: B
authors.lastname: Norberg
authors.forename: Jacqueline
authors.initials: J
authors.lastname: Marchand-Brynaert
authors.forename: Johan
authors.initials: J
authors.lastname: Wouters
mesh_terms: D000991:Antithrombins / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006146:Guanidines / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008954:Models, Biological; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*; D013449:Sulfonamides / Q000737:chemistry*
chemical_list: C517995:(4-(piperidin-1-ylcarbonyl)-4-(3-(trifluoromethyl)phenylsulfonamido)butyl)guanidinium; D000991:Antithrombins; D006146:Guanidines; D013449:Sulfonamides; D002713:Chlorine; D006859:Hydrogen; D009584:Nitrogen