data_FXV
# 
_chem_comp.id                                    FXV 
_chem_comp.name                                  "METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FXV673 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-01-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        447.506 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FXV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KSN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
FXV C1   C1   C 0  1 Y N N 6.643  0.247  17.881 6.943  0.654  0.943  C1   FXV 1  
FXV C2   C2   C 0  1 Y N N 7.375  0.876  18.942 6.105  0.380  -0.142 C2   FXV 2  
FXV C3   C3   C 0  1 Y N N 8.780  0.574  19.064 6.562  0.694  -1.425 C3   FXV 3  
FXV C4   C4   C 0  1 Y N N 9.406  -0.331 18.145 7.814  1.254  -1.572 C4   FXV 4  
FXV N1   N1   N 1  1 Y N N 8.694  -0.928 17.134 8.577  1.492  -0.521 N1   FXV 5  
FXV C6   C6   C 0  1 Y N N 7.337  -0.642 17.007 8.183  1.210  0.707  C6   FXV 6  
FXV C7   C7   C 0  1 Y N N 6.740  3.933  21.257 2.437  -0.346 -0.508 C7   FXV 7  
FXV C8   C8   C 0  1 Y N N 5.363  3.697  21.685 2.262  -1.349 0.448  C8   FXV 8  
FXV C9   C9   C 0  1 Y N N 4.693  2.519  21.194 3.350  -1.789 1.206  C9   FXV 9  
FXV C10  C10  C 0  1 Y N N 5.345  1.604  20.314 4.593  -1.229 1.014  C10  FXV 10 
FXV C11  C11  C 0  1 Y N N 6.695  1.825  19.882 4.766  -0.223 0.064  C11  FXV 11 
FXV C12  C12  C 0  1 Y N N 7.370  2.997  20.370 3.680  0.217  -0.693 C12  FXV 12 
FXV C13  C13  C 0  1 N N N 4.622  4.593  22.566 0.927  -1.950 0.653  C13  FXV 13 
FXV N14  N14  N 0  1 N N N 5.099  5.852  22.616 -0.122 -1.525 -0.079 N14  FXV 14 
FXV C15  C15  C 0  1 N N R 4.484  6.899  23.392 -1.445 -2.121 0.124  C15  FXV 15 
FXV C16  C16  C 0  1 N N N 3.806  7.874  22.405 -1.565 -3.395 -0.713 C16  FXV 16 
FXV C17  C17  C 0  1 N N R 5.589  7.556  24.301 -2.524 -1.125 -0.306 C17  FXV 17 
FXV C18  C18  C 0  1 N N N 4.964  8.689  25.136 -2.406 0.131  0.519  C18  FXV 18 
FXV O19  O19  O 0  1 N N N 3.860  8.264  25.808 -1.272 0.849  0.490  O19  FXV 19 
FXV C20  C20  C 0  1 N N N 6.861  8.077  23.491 -3.906 -1.746 -0.094 C20  FXV 20 
FXV C23  C23  C 0  1 Y N N 8.484  7.469  25.477 -5.525 0.136  0.194  C23  FXV 21 
FXV C24  C24  C 0  1 Y N N 9.717  7.699  26.228 -6.500 1.000  -0.306 C24  FXV 22 
FXV C25  C25  C 0  1 Y N N 10.609 8.759  25.789 -6.908 0.888  -1.635 C25  FXV 23 
FXV C26  C26  C 0  1 Y N N 10.287 9.557  24.645 -6.342 -0.073 -2.449 C26  FXV 24 
FXV C27  C27  C 0  1 Y N N 9.069  9.322  23.913 -5.372 -0.923 -1.948 C27  FXV 25 
FXV C28  C28  C 0  1 Y N N 8.148  8.281  24.306 -4.963 -0.816 -0.631 C28  FXV 26 
FXV C29  C29  C 0  1 N N N 10.058 6.889  27.400 -7.102 2.029  0.571  C29  FXV 27 
FXV N30  N30  N 0  1 N N N 11.321 6.749  27.813 -8.035 2.849  0.092  N30  FXV 28 
FXV N31  N31  N 1  1 N N N 9.074  6.275  28.081 -6.711 2.134  1.839  N31  FXV 29 
FXV O32  O32  O 0  1 N N N 5.390  9.791  25.172 -3.333 0.492  1.206  O32  FXV 30 
FXV O33  O33  O 0  1 N N N 3.616  4.231  23.205 0.776  -2.826 1.481  O33  FXV 31 
FXV C34  C34  C 0  1 N N N 3.095  9.132  26.648 -1.159 2.059  1.285  C34  FXV 32 
FXV O1   O1   O -1 1 N N N 9.287  -1.789 16.260 9.856  2.068  -0.717 O1   FXV 33 
FXV H1   H1   H 0  1 N N N 5.567  0.443  17.740 6.627  0.427  1.951  H1   FXV 34 
FXV H3   H3   H 0  1 N N N 9.380  1.038  19.865 5.943  0.502  -2.289 H3   FXV 35 
FXV H4   H4   H 0  1 N N N 10.479 -0.578 18.219 8.175  1.499  -2.560 H4   FXV 36 
FXV H6   H6   H 0  1 N N N 6.793  -1.137 16.185 8.840  1.421  1.539  H6   FXV 37 
FXV H7   H7   H 0  1 N N N 7.303  4.816  21.603 1.597  -0.005 -1.094 H7   FXV 38 
FXV H9   H9   H 0  1 N N N 3.654  2.312  21.500 3.216  -2.568 1.942  H9   FXV 39 
FXV H10  H10  H 0  1 N N N 4.798  0.713  19.963 5.434  -1.568 1.600  H10  FXV 40 
FXV H12  H12  H 0  1 N N N 8.409  3.185  20.052 3.815  0.997  -1.429 H12  FXV 41 
FXV H14  H14  H 0  1 N N N 5.938  6.015  22.059 -0.001 -0.826 -0.740 H14  FXV 42 
FXV H15  H15  H 0  1 N N N 3.691  6.529  24.083 -1.576 -2.365 1.179  H15  FXV 43 
FXV H161 1H16 H 0  0 N N N 3.091  7.367  21.716 -0.796 -4.105 -0.406 H161 FXV 44 
FXV H162 2H16 H 0  0 N N N 3.330  8.684  23.005 -2.549 -3.838 -0.562 H162 FXV 45 
FXV H163 3H16 H 0  0 N N N 4.506  8.263  21.629 -1.434 -3.151 -1.767 H163 FXV 46 
FXV H17  H17  H 0  1 N N N 5.974  6.756  24.975 -2.393 -0.880 -1.360 H17  FXV 47 
FXV H201 1H20 H 0  0 N N N 6.604  9.018  22.950 -3.960 -2.700 -0.620 H201 FXV 48 
FXV H202 2H20 H 0  0 N N N 7.064  7.398  22.630 -4.072 -1.909 0.971  H202 FXV 49 
FXV H23  H23  H 0  1 N N N 7.796  6.670  25.799 -5.205 0.218  1.222  H23  FXV 50 
FXV H25  H25  H 0  1 N N N 11.547 8.961  26.334 -7.665 1.551  -2.027 H25  FXV 51 
FXV H26  H26  H 0  1 N N N 10.979 10.355 24.327 -6.657 -0.161 -3.478 H26  FXV 52 
FXV H27  H27  H 0  1 N N N 8.838  9.950  23.036 -4.932 -1.672 -2.589 H27  FXV 53 
FXV H301 1H30 H 0  0 N N N 11.709 7.682  27.954 -8.430 3.523  0.668  H301 FXV 54 
FXV H302 2H30 H 0  0 N N N 11.558 6.185  28.629 -8.321 2.772  -0.832 H302 FXV 55 
FXV H311 1H31 H 0  0 N N N 9.311  5.711  28.897 -6.031 1.536  2.188  H311 FXV 56 
FXV H312 2H31 H 0  0 N N N 8.110  6.382  27.766 -7.105 2.808  2.415  H312 FXV 57 
FXV H341 1H34 H 0  0 N N N 2.799  10.018 26.039 -0.174 2.502  1.134  H341 FXV 58 
FXV H342 2H34 H 0  0 N N N 2.190  8.784  27.199 -1.927 2.768  0.978  H342 FXV 59 
FXV H343 3H34 H 0  0 N N N 3.792  9.581  27.393 -1.290 1.815  2.339  H343 FXV 60 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
FXV C1  C2   DOUB Y N 1  
FXV C1  C6   SING Y N 2  
FXV C1  H1   SING N N 3  
FXV C2  C3   SING Y N 4  
FXV C2  C11  SING N N 5  
FXV C3  C4   DOUB Y N 6  
FXV C3  H3   SING N N 7  
FXV C4  N1   SING Y N 8  
FXV C4  H4   SING N N 9  
FXV N1  C6   DOUB Y N 10 
FXV N1  O1   SING N N 11 
FXV C6  H6   SING N N 12 
FXV C7  C8   DOUB Y N 13 
FXV C7  C12  SING Y N 14 
FXV C7  H7   SING N N 15 
FXV C8  C9   SING Y N 16 
FXV C8  C13  SING N N 17 
FXV C9  C10  DOUB Y N 18 
FXV C9  H9   SING N N 19 
FXV C10 C11  SING Y N 20 
FXV C10 H10  SING N N 21 
FXV C11 C12  DOUB Y N 22 
FXV C12 H12  SING N N 23 
FXV C13 N14  SING N N 24 
FXV C13 O33  DOUB N N 25 
FXV N14 C15  SING N N 26 
FXV N14 H14  SING N N 27 
FXV C15 C16  SING N N 28 
FXV C15 C17  SING N N 29 
FXV C15 H15  SING N N 30 
FXV C16 H161 SING N N 31 
FXV C16 H162 SING N N 32 
FXV C16 H163 SING N N 33 
FXV C17 C18  SING N N 34 
FXV C17 C20  SING N N 35 
FXV C17 H17  SING N N 36 
FXV C18 O19  SING N N 37 
FXV C18 O32  DOUB N N 38 
FXV O19 C34  SING N N 39 
FXV C20 C28  SING N N 40 
FXV C20 H201 SING N N 41 
FXV C20 H202 SING N N 42 
FXV C23 C24  DOUB Y N 43 
FXV C23 C28  SING Y N 44 
FXV C23 H23  SING N N 45 
FXV C24 C25  SING Y N 46 
FXV C24 C29  SING N N 47 
FXV C25 C26  DOUB Y N 48 
FXV C25 H25  SING N N 49 
FXV C26 C27  SING Y N 50 
FXV C26 H26  SING N N 51 
FXV C27 C28  DOUB Y N 52 
FXV C27 H27  SING N N 53 
FXV C29 N30  SING N N 54 
FXV C29 N31  DOUB N N 55 
FXV N30 H301 SING N N 56 
FXV N30 H302 SING N N 57 
FXV N31 H311 SING N N 58 
FXV N31 H312 SING N N 59 
FXV C34 H341 SING N N 60 
FXV C34 H342 SING N N 61 
FXV C34 H343 SING N N 62 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
FXV SMILES           ACDLabs              10.04 O=C(OC)C(Cc1cc(C(=[NH2+])\N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C 
FXV InChI            InChI                1.02b 
InChI=1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1/fC25H27N4O4/h28H,26-27H2/q+1 
FXV InChIKey         InChI                1.02b PFGVNLZDWRZPJW-DOFUQBEDDR 
FXV SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3 
FXV SMILES           CACTVS               3.341 COC(=O)[CH](Cc1cccc(c1)C(N)=[NH2+])[CH](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3 
FXV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-] 
FXV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-] 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FXV "SYSTEMATIC NAME" ACDLabs              10.04 amino{3-[(2R,3R)-2-(methoxycarbonyl)-3-({[4-(1-oxidopyridin-4-yl)phenyl]carbonyl}amino)butyl]phenyl}methaniminium           
FXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[3-[(2R,3R)-2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]carbonylamino]butyl]phenyl]methylidene]azanium 
# 
