data_094
# 
_chem_comp.id                                    094 
_chem_comp.name                                  1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H18 Cl2 F2 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-27 
_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                        519.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     094 
_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 
094 F1   F1   F  0 1 N N N 32.353 37.073 33.276 -2.996 -0.110 -6.681 F1   094 1  
094 C1   C1   C  0 1 Y N N 32.157 38.218 32.625 -1.958 -0.148 -5.817 C1   094 2  
094 C2   C2   C  0 1 Y N N 33.014 38.543 31.549 -1.296 -1.342 -5.583 C2   094 3  
094 C3   C3   C  0 1 Y N N 32.808 39.758 30.853 -0.234 -1.383 -4.701 C3   094 4  
094 C4   C4   C  0 1 Y N N 31.767 40.638 31.238 0.170  -0.227 -4.047 C4   094 5  
094 S1   S1   S  0 1 N N N 31.545 42.161 30.336 1.524  -0.278 -2.921 S1   094 6  
094 C5   C5   C  0 1 Y N N 31.792 43.454 31.538 0.653  -0.214 -1.391 C5   094 7  
094 C6   C6   C  0 1 Y N N 31.408 44.803 31.304 1.368  -0.122 -0.186 C6   094 8  
094 C7   C7   C  0 1 Y N N 31.629 45.743 32.349 0.661  -0.065 1.017  C7   094 9  
094 C8   C8   C  0 1 Y N N 32.245 45.347 33.586 -0.725 -0.116 0.968  C8   094 10 
094 N1   N1   N  0 1 N N N 32.477 46.221 34.687 -1.483 -0.070 2.142  N1   094 11 
094 C9   C9   C  0 1 N N N 33.066 45.784 35.888 -2.822 -0.115 2.146  C9   094 12 
094 O1   O1   O  0 1 N N N 33.272 46.515 36.842 -3.401 -0.069 3.214  O1   094 13 
094 N2   N2   N  0 1 N N N 33.417 44.482 35.991 -3.554 -0.209 1.021  N2   094 14 
094 C10  C10  C  0 1 N N N 33.235 43.475 34.951 -2.870 -0.266 -0.280 C10  094 15 
094 C11  C11  C  0 1 Y N N 32.588 43.976 33.694 -1.358 -0.214 -0.266 C11  094 16 
094 N3   N3   N  0 1 Y N N 32.387 43.075 32.705 -0.670 -0.259 -1.386 N3   094 17 
094 C12  C12  C  0 1 Y N N 32.133 47.578 34.636 -0.813 0.028  3.369  C12  094 18 
094 C13  C13  C  0 1 Y N N 33.044 48.599 34.177 -0.439 -1.121 4.052  C13  094 19 
094 CL1  CL1  CL 0 0 N N N 34.648 48.220 33.657 -0.801 -2.683 3.388  CL1  094 20 
094 C14  C14  C  0 1 Y N N 32.657 49.961 34.147 0.222  -1.020 5.262  C14  094 21 
094 C15  C15  C  0 1 Y N N 31.365 50.352 34.553 0.512  0.224  5.791  C15  094 22 
094 C16  C16  C  0 1 Y N N 30.435 49.371 35.007 0.141  1.371  5.113  C16  094 23 
094 C17  C17  C  0 1 Y N N 30.811 48.003 35.042 -0.515 1.277  3.901  C17  094 24 
094 CL2  CL2  CL 0 0 N N N 29.616 46.853 35.608 -0.980 2.717  3.051  CL2  094 25 
094 C18  C18  C  0 1 N N N 30.775 45.245 30.049 2.844  -0.072 -0.192 C18  094 26 
094 C19  C19  C  0 1 N N N 31.596 45.279 28.745 3.524  -1.198 -0.118 C19  094 27 
094 C20  C20  C  0 1 N N N 30.787 45.737 27.500 5.025  -1.241 -0.114 C20  094 28 
094 N4   N4   N  0 1 N N N 29.665 46.650 27.844 5.579  -0.003 -0.672 N4   094 29 
094 C21  C21  C  0 1 N N N 28.709 46.082 28.824 5.003  1.103  0.105  C21  094 30 
094 C22  C22  C  0 1 N N N 29.460 45.611 30.069 3.531  1.263  -0.289 C22  094 31 
094 C23  C23  C  0 1 Y N N 30.920 40.273 32.330 -0.495 0.970  -4.283 C23  094 32 
094 F2   F2   F  0 1 N N N 29.925 41.089 32.710 -0.104 2.097  -3.649 F2   094 33 
094 C24  C24  C  0 1 Y N N 31.108 39.067 33.037 -1.554 1.008  -5.171 C24  094 34 
094 H2   H2   H  0 1 N N N 33.813 37.875 31.263 -1.610 -2.241 -6.092 H2   094 35 
094 H3   H3   H  0 1 N N N 33.449 40.016 30.023 0.280  -2.315 -4.519 H3   094 36 
094 H7   H7   H  0 1 N N N 31.329 46.771 32.211 1.180  0.010  1.961  H7   094 37 
094 HN2  HN2  H  0 1 N N N 33.837 44.250 36.891 -4.522 -0.239 1.068  HN2  094 38 
094 H101 1H10 H  0 0 N N N 32.670 42.602 35.354 -3.229 0.566  -0.884 H101 094 39 
094 H102 2H10 H  0 0 N N N 34.208 42.984 34.715 -3.169 -1.189 -0.776 H102 094 40 
094 H14  H14  H  0 1 N N N 33.360 50.708 33.809 0.513  -1.913 5.794  H14  094 41 
094 H15  H15  H  0 1 N N N 31.080 51.393 34.520 1.029  0.300  6.736  H15  094 42 
094 H16  H16  H  0 1 N N N 29.446 49.669 35.324 0.369  2.341  5.530  H16  094 43 
094 H19  H19  H  0 1 N N N 32.663 45.002 28.706 2.980  -2.129 -0.057 H19  094 44 
094 H201 1H20 H  0 0 N N N 31.474 46.288 26.841 5.378  -1.363 0.909  H201 094 45 
094 H202 2H20 H  0 0 N N N 30.370 44.845 27.010 5.361  -2.087 -0.713 H202 094 46 
094 HN4  HN4  H  0 1 N N N 29.163 46.854 27.004 6.568  -0.013 -0.473 HN4  094 47 
094 H211 1H21 H  0 0 N N N 27.981 46.855 29.110 5.077  0.879  1.169  H211 094 48 
094 H212 2H21 H  0 0 N N N 28.186 45.228 28.369 5.542  2.024  -0.115 H212 094 49 
094 H221 1H22 H  0 0 N N N 29.345 46.402 30.847 3.467  1.639  -1.310 H221 094 50 
094 H222 2H22 H  0 0 N N N 28.884 44.762 30.505 3.047  1.966  0.388  H222 094 51 
094 H24  H24  H  0 1 N N N 30.470 38.802 33.867 -2.072 1.937  -5.355 H24  094 52 
# 
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 
094 F1  C1   SING N N 1  
094 C1  C2   DOUB Y N 2  
094 C1  C24  SING Y N 3  
094 C2  C3   SING Y N 4  
094 C2  H2   SING N N 5  
094 C3  C4   DOUB Y N 6  
094 C3  H3   SING N N 7  
094 C4  S1   SING N N 8  
094 C4  C23  SING Y N 9  
094 S1  C5   SING N N 10 
094 C5  C6   DOUB Y N 11 
094 C5  N3   SING Y N 12 
094 C6  C7   SING Y N 13 
094 C6  C18  SING N N 14 
094 C7  C8   DOUB Y N 15 
094 C7  H7   SING N N 16 
094 C8  N1   SING N N 17 
094 C8  C11  SING Y N 18 
094 N1  C9   SING N N 19 
094 N1  C12  SING N N 20 
094 C9  O1   DOUB N N 21 
094 C9  N2   SING N N 22 
094 N2  C10  SING N N 23 
094 N2  HN2  SING N N 24 
094 C10 C11  SING N N 25 
094 C10 H101 SING N N 26 
094 C10 H102 SING N N 27 
094 C11 N3   DOUB Y N 28 
094 C12 C13  DOUB Y N 29 
094 C12 C17  SING Y N 30 
094 C13 CL1  SING N N 31 
094 C13 C14  SING Y N 32 
094 C14 C15  DOUB Y N 33 
094 C14 H14  SING N N 34 
094 C15 C16  SING Y N 35 
094 C15 H15  SING N N 36 
094 C16 C17  DOUB Y N 37 
094 C16 H16  SING N N 38 
094 C17 CL2  SING N N 39 
094 C18 C19  DOUB N N 40 
094 C18 C22  SING N N 41 
094 C19 C20  SING N N 42 
094 C19 H19  SING N N 43 
094 C20 N4   SING N N 44 
094 C20 H201 SING N N 45 
094 C20 H202 SING N N 46 
094 N4  C21  SING N N 47 
094 N4  HN4  SING N N 48 
094 C21 C22  SING N N 49 
094 C21 H211 SING N N 50 
094 C21 H212 SING N N 51 
094 C22 H221 SING N N 52 
094 C22 H222 SING N N 53 
094 C23 F2   SING N N 54 
094 C23 C24  DOUB Y N 55 
094 C24 H24  SING N N 56 
# 
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 
094 SMILES           ACDLabs              10.04 Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5                                                                                                                      
094 InChI            InChI                1.02b InChI=1/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)/f/h30H 
094 InChIKey         InChI                1.02b PZUXNWPJBLCJKB-SREBMQDQCA                                                                                                                                                     
094 SMILES_CANONICAL CACTVS               3.341 Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1                                                                                                                    
094 SMILES           CACTVS               3.341 Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1                                                                                                                    
094 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl                                                                                                                  
094 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(c(nc3CNC2=O)Sc4ccc(cc4F)F)C5=CCNCC5)Cl                                                                                                                  
# 
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 
094 "SYSTEMATIC NAME" ACDLabs              10.04 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one 
094 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[6,5-e]pyrimidin-2-one       
# 
