data_796
# 
_chem_comp.id                                    796 
_chem_comp.name                                  N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 Cl2 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "NOVARTIS 273796" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-23 
_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                        436.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     796 
_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        ? 
_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 
796 O23  O23  O  0 1 N N N -9.690  -9.261  0.684  -1.264 -2.503 1.511  O23  796 1  
796 C22  C22  C  0 1 N N N -10.094 -9.522  1.832  -0.783 -1.903 0.568  C22  796 2  
796 C18  C18  C  0 1 Y N N -9.142  -9.794  2.927  0.623  -1.485 0.605  C18  796 3  
796 S1   S1   S  0 1 Y N N -7.476  -9.917  2.366  1.564  -0.603 -0.630 S1   796 4  
796 C17  C17  C  0 1 Y N N -9.243  -10.001 4.289  1.563  -1.674 1.607  C17  796 5  
796 C16  C16  C  0 1 Y N N -8.015  -10.254 4.915  2.830  -1.198 1.417  C16  796 6  
796 C15  C15  C  0 1 Y N N -6.935  -10.268 4.033  3.123  -0.535 0.237  C15  796 7  
796 C3   C3   C  0 1 Y N N -5.456  -10.373 4.213  4.400  0.068  -0.197 C3   796 8  
796 C2   C2   C  0 1 Y N N -4.885  -10.444 5.491  4.503  0.697  -1.442 C2   796 9  
796 N4   N4   N  0 1 Y N N -4.667  -10.294 3.115  5.475  0.017  0.591  N4   796 10 
796 C5   C5   C  0 1 Y N N -3.313  -10.306 3.299  6.618  0.561  0.206  C5   796 11 
796 N9   N9   N  0 1 N N N -2.567  -10.239 2.232  7.713  0.495  1.049  N9   796 12 
796 C10  C10  C  0 1 N N N -3.234  -9.922  0.988  8.990  1.087  0.640  C10  796 13 
796 N6   N6   N  0 1 Y N N -2.759  -10.404 4.518  6.742  1.163  -0.968 N6   796 14 
796 C1   C1   C  0 1 Y N N -3.487  -10.471 5.637  5.719  1.247  -1.804 C1   796 15 
796 N24  N24  N  0 1 N N N -11.364 -9.586  2.201  -1.542 -1.622 -0.509 N24  796 16 
796 C25  C25  C  0 1 N N S -12.392 -8.987  1.375  -2.946 -2.039 -0.546 C25  796 17 
796 C27  C27  C  0 1 N N N -12.597 -7.523  1.750  -3.036 -3.483 -1.041 C27  796 18 
796 N43  N43  N  0 1 N N N -13.369 -6.797  0.753  -2.191 -4.343 -0.202 N43  796 19 
796 C28  C28  C  0 1 N N N -13.592 -9.862  1.699  -3.725 -1.125 -1.493 C28  796 20 
796 C30  C30  C  0 1 Y N N -13.475 -11.196 0.951  -3.740 0.277  -0.940 C30  796 21 
796 C37  C37  C  0 1 Y N N -13.875 -11.306 -0.371 -2.863 1.225  -1.435 C37  796 22 
796 C36  C36  C  0 1 Y N N -13.790 -12.540 -1.033 -2.876 2.510  -0.929 C36  796 23 
796 C35  C35  C  0 1 Y N N -13.307 -13.645 -0.365 -3.766 2.850  0.075  C35  796 24 
796 CL4  CL4  CL 0 0 N N N -13.168 -15.231 -1.141 -3.782 4.465  0.712  CL4  796 25 
796 C34  C34  C  0 1 Y N N -12.885 -13.567 0.922  -4.643 1.902  0.571  C34  796 26 
796 C33  C33  C  0 1 Y N N -12.966 -12.343 1.553  -4.634 0.617  0.059  C33  796 27 
796 CL2  CL2  CL 0 0 N N N -12.406 -12.346 3.240  -5.735 -0.573 0.680  CL2  796 28 
796 H17  H17  H  0 1 N N N -10.182 -9.971  4.822  1.300  -2.192 2.518  H17  796 29 
796 H16  H16  H  0 1 N N N -7.915  -10.422 5.977  3.586  -1.329 2.177  H16  796 30 
796 H2   H2   H  0 1 N N N -5.519  -10.478 6.364  3.652  0.752  -2.106 H2   796 31 
796 HN9  HN9  H  0 1 N N N -1.581  -10.399 2.272  7.636  0.058  1.912  HN9  796 32 
796 H101 1H10 H  0 0 N N N -3.039  -10.718 0.255  9.728  0.937  1.427  H101 796 33 
796 H102 2H10 H  0 0 N N N -2.853  -8.965  0.601  9.334  0.608  -0.277 H102 796 34 
796 H103 3H10 H  0 0 N N N -4.317  -9.842  1.162  8.856  2.154  0.465  H103 796 35 
796 H1   H1   H  0 1 N N N -3.022  -10.543 6.609  5.833  1.740  -2.758 H1   796 36 
796 HN24 HN24 H  0 0 N N N -11.614 -10.049 3.052  -1.158 -1.143 -1.261 HN24 796 37 
796 H25  H25  H  0 1 N N N -12.168 -8.956  0.298  -3.371 -1.971 0.456  H25  796 38 
796 H271 1H27 H  0 0 N N N -11.606 -7.051  1.818  -4.070 -3.823 -0.984 H271 796 39 
796 H272 2H27 H  0 0 N N N -13.136 -7.480  2.708  -2.693 -3.535 -2.075 H272 796 40 
796 H431 1H43 H  0 0 N N N -12.924 -5.923  0.558  -2.605 -4.346 0.719  H431 796 41 
796 H432 2H43 H  0 0 N N N -14.291 -6.630  1.101  -2.281 -5.280 -0.563 H432 796 42 
796 H281 1H28 H  0 0 N N N -14.513 -9.348  1.387  -3.246 -1.124 -2.473 H281 796 43 
796 H282 2H28 H  0 0 N N N -13.624 -10.052 2.782  -4.748 -1.488 -1.589 H282 796 44 
796 H37  H37  H  0 1 N N N -14.253 -10.440 -0.893 -2.168 0.960  -2.218 H37  796 45 
796 H36  H36  H  0 1 N N N -14.102 -12.624 -2.063 -2.191 3.250  -1.316 H36  796 46 
796 H34  H34  H  0 1 N N N -12.498 -14.435 1.436  -5.338 2.167  1.355  H34  796 47 
# 
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 
796 O23 C22  DOUB N N 1  
796 C22 C18  SING N N 2  
796 C22 N24  SING N N 3  
796 C18 S1   SING Y N 4  
796 C18 C17  DOUB Y N 5  
796 S1  C15  SING Y N 6  
796 C17 C16  SING Y N 7  
796 C17 H17  SING N N 8  
796 C16 C15  DOUB Y N 9  
796 C16 H16  SING N N 10 
796 C15 C3   SING N N 11 
796 C3  C2   DOUB Y N 12 
796 C3  N4   SING Y N 13 
796 C2  C1   SING Y N 14 
796 C2  H2   SING N N 15 
796 N4  C5   DOUB Y N 16 
796 C5  N9   SING N N 17 
796 C5  N6   SING Y N 18 
796 N9  C10  SING N N 19 
796 N9  HN9  SING N N 20 
796 C10 H101 SING N N 21 
796 C10 H102 SING N N 22 
796 C10 H103 SING N N 23 
796 N6  C1   DOUB Y N 24 
796 C1  H1   SING N N 25 
796 N24 C25  SING N N 26 
796 N24 HN24 SING N N 27 
796 C25 C27  SING N N 28 
796 C25 C28  SING N N 29 
796 C25 H25  SING N N 30 
796 C27 N43  SING N N 31 
796 C27 H271 SING N N 32 
796 C27 H272 SING N N 33 
796 N43 H431 SING N N 34 
796 N43 H432 SING N N 35 
796 C28 C30  SING N N 36 
796 C28 H281 SING N N 37 
796 C28 H282 SING N N 38 
796 C30 C37  SING Y N 39 
796 C30 C33  DOUB Y N 40 
796 C37 C36  DOUB Y N 41 
796 C37 H37  SING N N 42 
796 C36 C35  SING Y N 43 
796 C36 H36  SING N N 44 
796 C35 CL4  SING N N 45 
796 C35 C34  DOUB Y N 46 
796 C34 C33  SING Y N 47 
796 C34 H34  SING N N 48 
796 C33 CL2  SING N N 49 
# 
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 
796 SMILES           ACDLabs              10.04 O=C(c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl)CN                                                                                                                                
796 InChI            InChI                1.02b InChI=1/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1/f/h23,25H 
796 InChIKey         InChI                1.02b HHOVRZGUSBMKKU-IUQQJBNEDH                                                                                                                                                      
796 SMILES_CANONICAL CACTVS               3.341 CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl                                                                                                                            
796 SMILES           CACTVS               3.341 CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN)Cc3ccc(Cl)cc3Cl                                                                                                                             
796 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNc1nccc(n1)c2ccc(s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN                                                                                                                           
796 SMILES           "OpenEye OEToolkits" 1.5.0 CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3Cl)Cl)CN                                                                                                                                
# 
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 
796 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide     
796 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-(2-methylaminopyrimidin-4-yl)thiophene-2-carboxamide 
# 
