data_PZ2
# 
_chem_comp.id                                    PZ2 
_chem_comp.name                                  3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 Br N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-01 
_chem_comp.pdbx_modified_date                    2008-11-21 
_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                        420.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PZ2 
_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        3E01 
_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 
PZ2 C1   C1   C  0 1 Y N N 52.779 66.777 14.355 -4.164 -0.970 0.452  C1   PZ2 1  
PZ2 C2   C2   C  0 1 Y N N 52.954 67.038 15.728 -3.872 -2.201 1.053  C2   PZ2 2  
PZ2 C3   C3   C  0 1 Y N N 53.105 68.338 16.136 -4.468 -3.319 0.529  C3   PZ2 3  
PZ2 N4   N4   N  0 1 Y N N 53.088 69.298 15.222 -5.286 -3.218 -0.506 N4   PZ2 4  
PZ2 N5   N5   N  0 1 Y N N 52.941 69.082 13.950 -5.568 -2.100 -1.073 N5   PZ2 5  
PZ2 C6   C6   C  0 1 Y N N 52.777 67.863 13.458 -5.048 -0.956 -0.649 C6   PZ2 6  
PZ2 C7   C7   C  0 1 Y N N 52.587 65.582 13.544 -3.770 0.412  0.684  C7   PZ2 7  
PZ2 N8   N8   N  0 1 Y N N 52.594 67.346 12.213 -5.160 0.350  -1.040 N8   PZ2 8  
PZ2 N9   N9   N  0 1 Y N N 52.476 65.958 12.300 -4.369 1.149  -0.208 N9   PZ2 9  
PZ2 C10  C10  C  0 1 Y N N 49.317 64.245 16.950 1.175  0.889  0.288  C10  PZ2 10 
PZ2 C11  C11  C  0 1 Y N N 49.038 64.251 15.588 0.382  2.018  0.136  C11  PZ2 11 
PZ2 C12  C12  C  0 1 Y N N 50.064 64.225 14.658 -0.915 2.020  0.614  C12  PZ2 12 
PZ2 C13  C13  C  0 1 Y N N 51.379 64.187 15.088 -1.423 0.898  1.242  C13  PZ2 13 
PZ2 C14  C14  C  0 1 Y N N 51.663 64.188 16.446 -0.635 -0.229 1.394  C14  PZ2 14 
PZ2 C15  C15  C  0 1 Y N N 50.641 64.218 17.378 0.662  -0.235 0.919  C15  PZ2 15 
PZ2 C16  C16  C  0 1 Y N N 48.455 62.054 20.689 4.703  -1.577 1.277  C16  PZ2 16 
PZ2 C17  C17  C  0 1 Y N N 48.694 62.949 21.714 4.687  -2.559 0.309  C17  PZ2 17 
PZ2 C18  C18  C  0 1 Y N N 48.790 64.310 21.416 3.913  -2.393 -0.841 C18  PZ2 18 
PZ2 C19  C19  C  0 1 Y N N 48.649 64.751 20.104 3.159  -1.231 -1.007 C19  PZ2 19 
PZ2 C20  C20  C  0 1 Y N N 48.416 63.839 19.095 3.182  -0.251 -0.028 C20  PZ2 20 
PZ2 C21  C21  C  0 1 Y N N 48.314 62.491 19.385 3.954  -0.425 1.112  C21  PZ2 21 
PZ2 C22  C22  C  0 1 N N N 48.348 60.583 20.972 5.533  -1.761 2.521  C22  PZ2 22 
PZ2 C23  C23  C  0 1 N N N 49.030 65.270 22.443 3.894  -3.411 -1.848 C23  PZ2 23 
PZ2 N24  N24  N  0 1 N N N 49.220 66.039 23.253 3.879  -4.219 -2.647 N24  PZ2 24 
PZ2 O25  O25  O  0 1 N N N 48.272 64.273 17.822 2.449  0.883  -0.185 O25  PZ2 25 
PZ2 BR26 BR26 BR 0 0 N N N 47.237 64.287 15.006 1.077  3.554  -0.722 BR26 PZ2 26 
PZ2 C27  C27  C  0 1 N N N 52.497 64.173 14.075 -2.837 0.902  1.761  C27  PZ2 27 
PZ2 H2   H2   H  0 1 N N N 52.969 66.230 16.445 -3.203 -2.267 1.897  H2   PZ2 28 
PZ2 H3   H3   H  0 1 N N N 53.235 68.575 17.182 -4.269 -4.287 0.964  H3   PZ2 29 
PZ2 HN8  HN8  H  0 1 N N N 52.551 67.878 11.367 -5.703 0.671  -1.777 HN8  PZ2 30 
PZ2 H12  H12  H  0 1 N N N 49.839 64.234 13.602 -1.532 2.898  0.496  H12  PZ2 31 
PZ2 H14  H14  H  0 1 N N N 52.690 64.165 16.778 -1.034 -1.104 1.885  H14  PZ2 32 
PZ2 H15  H15  H  0 1 N N N 50.870 64.220 18.434 1.277  -1.115 1.038  H15  PZ2 33 
PZ2 H17  H17  H  0 1 N N N 48.805 62.601 22.730 5.273  -3.457 0.441  H17  PZ2 34 
PZ2 H19  H19  H  0 1 N N N 48.722 65.804 19.876 2.559  -1.096 -1.894 H19  PZ2 35 
PZ2 H21  H21  H  0 1 N N N 48.124 61.780 18.594 3.971  0.340  1.874  H21  PZ2 36 
PZ2 H22  H22  H  0 1 N N N 48.322 60.027 20.023 6.532  -1.358 2.354  H22  PZ2 37 
PZ2 H22A H22A H  0 0 N N N 49.218 60.259 21.562 5.064  -1.235 3.352  H22A PZ2 38 
PZ2 H22B H22B H  0 0 N N N 47.426 60.385 21.538 5.604  -2.822 2.757  H22B PZ2 39 
PZ2 H27  H27  H  0 1 N N N 52.278 63.464 13.263 -3.115 1.916  2.049  H27  PZ2 40 
PZ2 H27A H27A H  0 0 N N N 53.447 63.851 14.527 -2.908 0.245  2.629  H27A PZ2 41 
# 
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 
PZ2 C1  C2   DOUB Y N 1  
PZ2 C1  C6   SING Y N 2  
PZ2 C1  C7   SING Y N 3  
PZ2 C2  C3   SING Y N 4  
PZ2 C3  N4   DOUB N N 5  
PZ2 N4  N5   SING Y N 6  
PZ2 N5  C6   DOUB N N 7  
PZ2 C6  N8   SING Y N 8  
PZ2 C7  N9   DOUB Y N 9  
PZ2 C7  C27  SING Y N 10 
PZ2 N8  N9   SING Y N 11 
PZ2 C10 C11  DOUB N N 12 
PZ2 C10 C15  SING Y N 13 
PZ2 C10 O25  SING N N 14 
PZ2 C11 C12  SING Y N 15 
PZ2 C11 BR26 SING Y N 16 
PZ2 C12 C13  DOUB N N 17 
PZ2 C13 C14  SING Y N 18 
PZ2 C13 C27  SING N N 19 
PZ2 C14 C15  DOUB Y N 20 
PZ2 C16 C17  DOUB N N 21 
PZ2 C16 C21  SING Y N 22 
PZ2 C16 C22  SING N N 23 
PZ2 C17 C18  SING Y N 24 
PZ2 C18 C19  DOUB N N 25 
PZ2 C18 C23  SING N N 26 
PZ2 C19 C20  SING Y N 27 
PZ2 C20 C21  DOUB Y N 28 
PZ2 C20 O25  SING N N 29 
PZ2 C23 N24  TRIP Y N 30 
PZ2 C2  H2   SING N N 31 
PZ2 C3  H3   SING Y N 32 
PZ2 N8  HN8  SING N N 33 
PZ2 C12 H12  SING Y N 34 
PZ2 C14 H14  SING N N 35 
PZ2 C15 H15  SING Y N 36 
PZ2 C17 H17  SING N N 37 
PZ2 C19 H19  SING N N 38 
PZ2 C21 H21  SING N N 39 
PZ2 C22 H22  SING N N 40 
PZ2 C22 H22A SING N N 41 
PZ2 C22 H22B SING N N 42 
PZ2 C27 H27  SING N N 43 
PZ2 C27 H27A SING N N 44 
# 
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 
PZ2 SMILES           ACDLabs              10.04 N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nnccc23)cc(c4)C                                                                                                 
PZ2 InChI            InChI                1.02b InChI=1/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)/f/h26H 
PZ2 InChIKey         InChI                1.02b YYGZQXRLQMFHDH-HXTKINSTCO                                                                                                                   
PZ2 SMILES_CANONICAL CACTVS               3.341 Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N                                                                                              
PZ2 SMILES           CACTVS               3.341 Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N                                                                                              
PZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N                                                                                              
PZ2 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N                                                                                              
# 
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 
PZ2 "SYSTEMATIC NAME" ACDLabs              10.04 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile  
PZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[2-bromo-4-(1H-pyrazolo[5,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methyl-benzonitrile 
# 
