data_MWL
# 
_chem_comp.id                                    MWL 
_chem_comp.name                                  "3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-03 
_chem_comp.pdbx_modified_date                    2012-06-22 
_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                        395.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MWL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4EWQ 
_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 
MWL C1  C1  C 0 1 Y N N 2.816  7.753  25.778 4.609  -0.611 -2.368 C1  MWL 1  
MWL N2  N2  N 0 1 Y N N 2.040  6.812  25.216 4.373  0.274  -1.413 N2  MWL 2  
MWL C6  C6  C 0 1 Y N N 3.692  8.495  24.988 5.458  -1.675 -2.108 C6  MWL 3  
MWL C5  C5  C 0 1 Y N N 3.746  8.242  23.619 6.036  -1.771 -0.852 C5  MWL 4  
MWL N4  N4  N 0 1 Y N N 2.958  7.286  23.096 5.762  -0.849 0.056  N4  MWL 5  
MWL C3  C3  C 0 1 Y N N 2.095  6.565  23.879 4.942  0.153  -0.222 C3  MWL 6  
MWL N7  N7  N 0 1 N N N 1.271  5.571  23.274 4.678  1.100  0.752  N7  MWL 7  
MWL C8  C8  C 0 1 N N N 0.142  5.165  24.149 3.750  2.125  0.252  C8  MWL 8  
MWL C9  C9  C 0 1 N N N -0.823 4.175  23.475 2.396  1.479  -0.052 C9  MWL 9  
MWL C12 C12 C 0 1 N N N 0.788  6.148  22.014 4.154  0.470  1.971  C12 MWL 10 
MWL C11 C11 C 0 1 N N N -0.384 5.385  21.418 2.800  -0.176 1.667  C11 MWL 11 
MWL N10 N10 N 0 1 N N N -0.528 4.053  22.035 1.872  0.848  1.168  N10 MWL 12 
MWL C13 C13 C 0 1 Y N N -1.477 3.301  21.287 0.609  0.312  0.948  C13 MWL 13 
MWL C14 C14 C 0 1 Y N N -1.823 1.994  21.608 -0.419 1.123  0.471  C14 MWL 14 
MWL N18 N18 N 0 1 Y N N -2.033 3.854  20.200 0.384  -0.973 1.186  N18 MWL 15 
MWL N17 N17 N 0 1 Y N N -2.941 3.155  19.410 -0.762 -1.518 0.995  N17 MWL 16 
MWL C16 C16 C 0 1 Y N N -3.289 1.898  19.710 -1.804 -0.836 0.545  C16 MWL 17 
MWL C20 C20 C 0 1 Y N N -4.254 1.342  18.767 -3.107 -1.513 0.341  C20 MWL 18 
MWL C21 C21 C 0 1 Y N N -3.948 1.441  17.416 -4.297 -0.828 0.580  C21 MWL 19 
MWL C22 C22 C 0 1 Y N N -4.836 0.957  16.489 -5.507 -1.462 0.383  C22 MWL 20 
MWL C23 C23 C 0 1 Y N N -6.038 0.391  16.904 -5.540 -2.775 -0.051 C23 MWL 21 
MWL C24 C24 C 0 1 Y N N -6.341 0.306  18.258 -4.362 -3.461 -0.289 C24 MWL 22 
MWL C25 C25 C 0 1 Y N N -5.458 0.794  19.188 -3.146 -2.837 -0.096 C25 MWL 23 
MWL C15 C15 C 0 1 Y N N -2.750 1.279  20.843 -1.669 0.539  0.266  C15 MWL 24 
MWL C19 C19 C 0 1 Y N N -2.980 -0.129 21.292 -2.814 1.335  -0.239 C19 MWL 25 
MWL C30 C30 C 0 1 Y N N -2.872 -1.174 20.388 -3.576 0.890  -1.324 C30 MWL 26 
MWL C26 C26 C 0 1 Y N N -3.190 -0.440 22.630 -3.165 2.548  0.361  C26 MWL 27 
MWL C27 C27 C 0 1 Y N N -3.340 -1.761 23.025 -4.238 3.257  -0.141 C27 MWL 28 
MWL N28 N28 N 0 1 Y N N -3.255 -2.747 22.135 -4.927 2.804  -1.170 N28 MWL 29 
MWL C29 C29 C 0 1 Y N N -3.023 -2.477 20.838 -4.633 1.662  -1.761 C29 MWL 30 
MWL H1  H1  H 0 1 N N N 2.761  7.935  26.841 4.142  -0.507 -3.336 H1  MWL 31 
MWL H2  H2  H 0 1 N N N 4.320  9.255  25.430 5.664  -2.414 -2.868 H2  MWL 32 
MWL H3  H3  H 0 1 N N N 4.413  8.807  22.985 6.702  -2.589 -0.618 H3  MWL 33 
MWL H4  H4  H 0 1 N N N 0.553  4.692  25.053 3.622  2.899  1.009  H4  MWL 34 
MWL H5  H5  H 0 1 N N N -0.423 6.066  24.431 4.154  2.569  -0.658 H5  MWL 35 
MWL H6  H6  H 0 1 N N N -1.855 4.534  23.602 1.698  2.243  -0.395 H6  MWL 36 
MWL H7  H7  H 0 1 N N N -0.717 3.188  23.950 2.520  0.724  -0.828 H7  MWL 37 
MWL H8  H8  H 0 1 N N N 1.614  6.143  21.288 4.852  -0.294 2.315  H8  MWL 38 
MWL H9  H9  H 0 1 N N N 0.471  7.184  22.203 4.030  1.225  2.747  H9  MWL 39 
MWL H10 H10 H 0 1 N N N -1.307 5.959  21.586 2.928  -0.951 0.911  H10 MWL 40 
MWL H11 H11 H 0 1 N N N -0.219 5.263  20.337 2.396  -0.620 2.577  H11 MWL 41 
MWL H12 H12 H 0 1 N N N -1.367 1.521  22.465 -0.254 2.171  0.268  H12 MWL 42 
MWL H13 H13 H 0 1 N N N -3.021 1.894  17.098 -4.272 0.198  0.919  H13 MWL 43 
MWL H14 H14 H 0 1 N N N -4.602 1.015  15.436 -6.429 -0.932 0.567  H14 MWL 44 
MWL H15 H15 H 0 1 N N N -6.738 0.017  16.171 -6.489 -3.267 -0.203 H15 MWL 45 
MWL H16 H16 H 0 1 N N N -7.270 -0.143 18.577 -4.394 -4.486 -0.627 H16 MWL 46 
MWL H17 H17 H 0 1 N N N -5.698 0.752  20.240 -2.228 -3.371 -0.287 H17 MWL 47 
MWL H18 H18 H 0 1 N N N -2.673 -0.976 19.345 -3.340 -0.044 -1.812 H18 MWL 48 
MWL H19 H19 H 0 1 N N N -3.237 0.350  23.365 -2.605 2.925  1.204  H19 MWL 49 
MWL H20 H20 H 0 1 N N N -3.527 -1.992 24.063 -4.516 4.195  0.316  H20 MWL 50 
MWL H21 H21 H 0 1 N N N -2.953 -3.292 20.132 -5.226 1.327  -2.599 H21 MWL 51 
# 
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 
MWL C22 C23 DOUB Y N 1  
MWL C22 C21 SING Y N 2  
MWL C23 C24 SING Y N 3  
MWL C21 C20 DOUB Y N 4  
MWL C24 C25 DOUB Y N 5  
MWL C20 C25 SING Y N 6  
MWL C20 C16 SING N N 7  
MWL N17 C16 DOUB Y N 8  
MWL N17 N18 SING Y N 9  
MWL C16 C15 SING Y N 10 
MWL N18 C13 DOUB Y N 11 
MWL C30 C29 DOUB Y N 12 
MWL C30 C19 SING Y N 13 
MWL C29 N28 SING Y N 14 
MWL C15 C19 SING N N 15 
MWL C15 C14 DOUB Y N 16 
MWL C13 C14 SING Y N 17 
MWL C13 N10 SING N N 18 
MWL C19 C26 DOUB Y N 19 
MWL C11 C12 SING N N 20 
MWL C11 N10 SING N N 21 
MWL C12 N7  SING N N 22 
MWL N10 C9  SING N N 23 
MWL N28 C27 DOUB Y N 24 
MWL C26 C27 SING Y N 25 
MWL N4  C5  DOUB Y N 26 
MWL N4  C3  SING Y N 27 
MWL N7  C3  SING N N 28 
MWL N7  C8  SING N N 29 
MWL C9  C8  SING N N 30 
MWL C5  C6  SING Y N 31 
MWL C3  N2  DOUB Y N 32 
MWL C6  C1  DOUB Y N 33 
MWL N2  C1  SING Y N 34 
MWL C1  H1  SING N N 35 
MWL C6  H2  SING N N 36 
MWL C5  H3  SING N N 37 
MWL C8  H4  SING N N 38 
MWL C8  H5  SING N N 39 
MWL C9  H6  SING N N 40 
MWL C9  H7  SING N N 41 
MWL C12 H8  SING N N 42 
MWL C12 H9  SING N N 43 
MWL C11 H10 SING N N 44 
MWL C11 H11 SING N N 45 
MWL C14 H12 SING N N 46 
MWL C21 H13 SING N N 47 
MWL C22 H14 SING N N 48 
MWL C23 H15 SING N N 49 
MWL C24 H16 SING N N 50 
MWL C25 H17 SING N N 51 
MWL C30 H18 SING N N 52 
MWL C26 H19 SING N N 53 
MWL C27 H20 SING N N 54 
MWL C29 H21 SING N N 55 
# 
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 
MWL SMILES           ACDLabs              12.01 "n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c3ccncc3)c4)CC5"                                                                                      
MWL InChI            InChI                1.03  "InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2" 
MWL InChIKey         InChI                1.03  OAXXZZBGZDNSGE-UHFFFAOYSA-N                                                                                                           
MWL SMILES_CANONICAL CACTVS               3.370 "C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5"                                                                                      
MWL SMILES           CACTVS               3.370 "C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5"                                                                                      
MWL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c(cc(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5"                                                                                    
MWL SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c(cc(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5"                                                                                    
# 
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 
MWL "SYSTEMATIC NAME" ACDLabs              12.01 "3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine" 
MWL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-phenyl-4-pyridin-4-yl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MWL "Create component" 2012-05-03 RCSB 
# 
