scholarly journals Crystal structure of nafamostat dimesylate

2021 ◽  
Vol 77 (10) ◽  
Author(s):  
Isao Fujii
Keyword(s):  
Crystal Structure ◽  
Acute Pancreatitis ◽  
Protease Inhibitor ◽  
Divalent Cation ◽  
Serine Protease Inhibitor ◽  
Ring System ◽  
Structure Activity ◽  
Naphthyl Ring ◽  
Guanidinium Group ◽  
Hydrophilic Region

Nafamostat dimesylate {systematic name: [amino({6-[(4-{[amino(iminiumyl)methyl]amino}phenyl)carbonyloxy]naphthalen-2-yl})methylidene]azanium bis(methanesulfonate)}, C19H19N5O22 +·2CH3O3S−, is a broad-spectrum serine protease inhibitor and has been applied clinically as an anticoagulant agent during hemodialysis and for treatment of severe acute pancreatitis (SAP). Since nafamostat contains flexible moieties, it is necessary to determine the conformation to understand the structure–activity relationships. The divalent cation has a screw-like motif. The guanidinium group is approximately perpendicular to the naphthyl ring system, subtending a dihedral angle of 84.30 (14)°. In the crystal, the nafamostat molecules form columnar structures surrounded by a hydrophilic region.

scholarly journals Crystal structure ofN-[(naphthalen-1-yl)carbamothioyl]cyclohexanecarboxamide

2015 ◽  
Vol 71 (7) ◽  
pp. o508-o509 ◽  
Author(s):  
G. Vimala ◽  
J. Haribabu ◽  
S. Aishwarya ◽  
R. Karvembu ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Minor Component ◽  
Chair Conformation ◽  
Ring System ◽  
Dihedral Angles ◽  
Equatorial Orientation ◽  
Stacking Interactions ◽  
Compound C ◽  
Naphthyl Ring ◽  
Whole Molecule Disorder

The title compound, C18H20N2OS, displays whole-molecule disorder over two adjacent sets of sites with an occupancy ratio of 0.630 (11):0.370 (11). In each disorder component, the cyclohexyl ring shows a chair conformation with the exocyclic C—C bond in an equatorial orientation. The dihedral angles between the cyclohexyl ring (all atoms) and the naphthyl ring system are 36.9 (6) for the major component and 20.7 (12)° for the minor component. Each component features an intramolecular N—H...O hydrogen bond, which closes anS(5) ring. In the crystal, inversion dimers linked by pairs of N—H...S hydrogen bonds generateR22(8) loops for both components. Aromatic π–π stacking interactions [shortest centroid–centroid separation = 3.593 (9) Å] and a C—H...π interaction are also observed.

2-(Cyclopentylsulfanyl)-6-(1-naphthoyl)pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1485-o1487
Author(s):  
Lei Ji ◽  
Yun-Yan Kuang ◽  
Fen-Er Chen ◽  
Min-Qin Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carbonyl Group ◽  
Title Compound ◽  
Ring System ◽  
Compound C ◽  
Naphthyl Ring

In the structure of the title compound, C20H18N2O2S, the carbonyl group, the naphthyl ring system and the cyclopentyl ring are not in the plane of the pyrimidinyl ring. In the crystal structure, pairs of molecules are connected into dimers via N—H...O hydrogen bonding

Crystal structure of textilinin-1, a Kunitz-type serine protease inhibitor from the venom of the Australian common brown snake (Pseudonaja textilis)

FEBS Journal ◽  
2009 ◽  
Vol 276 (11) ◽  
pp. 3163-3175 ◽  
Author(s):  
Emma-Karin I. Millers ◽  
Manuela Trabi ◽  
Paul P. Masci ◽  
Martin F. Lavin ◽  
John de Jersey ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Protease Inhibitor ◽  
Serine Protease ◽  
Serine Protease Inhibitor ◽  
Kunitz Type

1024 Constitutive Acitvation of RelA/p65 in the Pancreas Protects From Acute Pancreatitis by Upregulating the Serine Protease Inhibitor Spi2a

2010 ◽  
Vol 138 (5) ◽  
pp. S-149
Author(s):  
Marina Lesina ◽  
Matthias Treiber ◽  
Thomas Wartmann ◽  
Heiko Witt ◽  
Walter Halangk ◽  
...  
Keyword(s):  
Acute Pancreatitis ◽  
Protease Inhibitor ◽  
Serine Protease ◽  
Serine Protease Inhibitor

scholarly journals Crystal structure of benzyl 2-naphthyl ether, a sensitiser for thermal paper

2019 ◽  
Vol 75 (2) ◽  
pp. 242-245
Author(s):  
Takuya Kikuchi ◽  
Saori Gontani ◽  
Kyohei Miyanaga ◽  
Takaaki Kurata ◽  
Yoshiki Akatani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Π Interactions ◽  
Molecular Arrangement ◽  
Naphthyl Ring ◽  
Thermal Paper

The title compound [systematic name: 2-(benzyloxy)naphthalene], C17H14O, which is used as a sensitiser for thermal paper, has a twisted conformation with a dihedral angle of 48.71 (12)° between the phenyl ring and the naphthyl ring system. In the crystal, one molecule interacts with six neighbouring molecules via intermolecular C—H...π interactions to form a herringbone molecular arrangement.

scholarly journals Crystal structure of (R)-2′-benzyloxy-[1,1′-binaphthalen]-2-yl trifluoromethanesulfonate

2014 ◽  
Vol 70 (10) ◽  
pp. o1096-o1097
Author(s):  
Rui M. B. Carrilho ◽  
Mariette M. Pereira ◽  
Teresa M. R. Maria ◽  
M. Ermelinda S. Eusébio ◽  
V. H. Rodrigues
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Resonant Scattering ◽  
Ring System ◽  
Dimensional Structure ◽  
Compound C ◽  
Centroid Distance ◽  
Naphthyl Ring ◽  
Absolute Structure

In the title compound, C28H19F3O4S, a new 2′-benzyloxy (R)-BINOL derivative containing a trifluoromethanesulfonate group in the 2-position, the planes of the two naphthyl ring systems (r.m.s. deviations = 0.012 and 0.019 Å) are at an angle of 73.36 (2)°, and the planes of the benzyl ring and the naphthyl ring system bound to the ether O atom are at an angle of 75.67 (4)°. In the crystal, molecules are linkedviaC—H...F hydrogen bonds, forming chains propagating along [100]. The chains are linkedviaa weak C—F...π interaction and weak π–π interactions [shortest inter-centroid distance = 3.9158 (12) Å], forming a three-dimensional structure. The absolute structure of the molecule in the crystal was determined by resonant scattering [Flack parameter = 0.02 (6)].

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