data_EZR
# 
_chem_comp.id                                    EZR 
_chem_comp.name                                  3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-24 
_chem_comp.pdbx_modified_date                    2009-01-30 
_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                        453.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EZR 
_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        3EZR 
_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 
EZR C4   C4   C 0 1 Y N N 1.569   46.386 -1.740  -5.676 -0.389 -1.229 C4   LIG 1  
EZR C5   C5   C 0 1 Y N N -9.241  45.145 -3.174  5.210  -2.779 0.259  C5   LIG 2  
EZR C6   C6   C 0 1 Y N N -9.182  45.418 -5.564  5.788  -0.454 0.082  C6   LIG 3  
EZR C7   C7   C 0 1 Y N N 2.917   46.132 -1.673  -6.911 0.216  -1.319 C7   LIG 4  
EZR C8   C8   C 0 1 Y N N -1.269  46.267 -1.132  -3.321 -1.952 -0.092 C8   LIG 5  
EZR C10  C10  C 0 1 Y N N -3.406  46.194 -2.289  -0.912 -1.761 -0.029 C10  LIG 6  
EZR C13  C13  C 0 1 Y N N -7.274  46.007 -4.347  3.469  -1.111 0.061  C13  LIG 7  
EZR C15  C15  C 0 1 Y N N -2.625  46.489 -1.193  -2.072 -2.557 0.001  C15  LIG 8  
EZR C17  C17  C 0 1 Y N N 3.419   44.920 -2.093  -7.225 1.292  -0.495 C17  LIG 9  
EZR C20  C20  C 0 1 Y N N -5.911  46.316 -2.727  1.652  -2.313 0.102  C20  LIG 10 
EZR C21  C21  C 0 1 N N N -6.021  45.556 -7.033  4.562  2.022  1.026  C21  LIG 11 
EZR C22  C22  C 0 1 N N N -8.175  46.228 -7.924  4.564  1.797  -1.384 C22  LIG 12 
EZR C24  C24  C 0 1 N N N -7.528  46.945 -9.095  4.070  3.240  -1.519 C24  LIG 13 
EZR C26  C26  C 0 1 N N N 1.004   42.102 -3.592  -4.532 2.726  2.229  C26  LIG 14 
EZR C1   C1   C 0 1 Y N N -9.840  45.052 -4.412  6.163  -1.784 0.206  C1   LIG 15 
EZR C2   C2   C 0 1 Y N N -2.842  45.658 -3.431  -1.019 -0.373 -0.150 C2   LIG 16 
EZR C3   C3   C 0 1 Y N N -1.482  45.446 -3.381  -2.248 0.211  -0.240 C3   LIG 17 
EZR C9   C9   C 0 1 Y N N 2.566   43.960 -2.590  -6.295 1.762  0.423  C9   LIG 18 
EZR C11  C11  C 0 1 Y N N -0.710  45.729 -2.270  -3.409 -0.572 -0.211 C11  LIG 19 
EZR C12  C12  C 0 1 Y N N 0.706   45.440 -2.245  -4.738 0.077  -0.310 C12  LIG 20 
EZR C14  C14  C 0 1 Y N N -7.952  45.625 -3.206  3.861  -2.453 0.187  C14  LIG 21 
EZR C16  C16  C 0 1 Y N N -7.888  45.900 -5.587  4.451  -0.108 0.008  C16  LIG 22 
EZR C18  C18  C 0 1 Y N N 1.210   44.224 -2.670  -5.053 1.159  0.519  C18  LIG 23 
EZR C19  C19  C 0 1 Y N N -4.718  46.559 -1.903  0.223  -2.684 0.086  C19  LIG 24 
EZR C23  C23  C 0 1 N N N -5.270  46.330 -8.098  4.067  3.464  0.891  C23  LIG 25 
EZR C25  C25  C 0 1 N N N -6.034  45.268 -10.209 6.017  4.125  -0.384 C25  LIG 26 
EZR N27  N27  N 0 1 Y N N -6.004  46.422 -4.030  2.115  -1.089 0.014  N27  LIG 27 
EZR N28  N28  N 0 1 Y N N -4.765  47.039 -0.656  -0.264 -3.901 0.174  N28  LIG 28 
EZR N29  N29  N 0 1 Y N N -7.070  45.842 -2.192  2.695  -3.195 0.211  N29  LIG 29 
EZR N30  N30  N 0 1 Y N N -3.480  47.006 -0.259  -1.661 -3.860 0.124  N30  LIG 30 
EZR N31  N31  N 0 1 N N N -7.265  46.264 -6.799  4.080  1.233  -0.117 N31  LIG 31 
EZR N32  N32  N 0 1 N N N 4.802   44.682 -2.018  -8.477 1.901  -0.592 N32  LIG 32 
EZR N33  N33  N 0 1 N N N -6.134  46.445 -9.307  4.551  4.028  -0.377 N33  LIG 33 
EZR O34  O34  O 0 1 N N N 0.317   43.277 -3.170  -4.141 1.618  1.416  O34  LIG 34 
EZR H4   H4   H 0 1 N N N 1.184   47.334 -1.394  -5.437 -1.227 -1.867 H4   LIG 35 
EZR H5   H5   H 0 1 N N N -9.740  44.865 -2.258  5.512  -3.812 0.352  H5   LIG 36 
EZR H6   H6   H 0 1 N N N -9.707  45.323 -6.503  6.545  0.315  0.042  H6   LIG 37 
EZR H7   H7   H 0 1 N N N 3.587   46.887 -1.289  -7.638 -0.146 -2.032 H7   LIG 38 
EZR H8   H8   H 0 1 N N N -0.684  46.498 -0.254  -4.218 -2.553 -0.075 H8   LIG 39 
EZR H21  H21  H 0 1 N N N -6.223  44.530 -7.376  5.651  2.011  1.042  H21  LIG 40 
EZR H21A H21A H 0 0 N N N -5.429  45.484 -6.108  4.180  1.591  1.952  H21A LIG 41 
EZR H22  H22  H 0 1 N N N -9.117  46.729 -7.656  4.184  1.204  -2.216 H22  LIG 42 
EZR H22A H22A H 0 0 N N N -8.392  45.185 -8.197  5.654  1.784  -1.396 H22A LIG 43 
EZR H24  H24  H 0 1 N N N -8.120  46.760 -10.003 4.451  3.670  -2.445 H24  LIG 44 
EZR H24A H24A H 0 0 N N N -7.492  48.023 -8.878  2.980  3.251  -1.535 H24A LIG 45 
EZR H26  H26  H 0 1 N N N 1.181   42.150 -4.677  -3.715 2.991  2.899  H26  LIG 46 
EZR H26A H26A H 0 0 N N N 1.968   42.032 -3.066  -4.770 3.578  1.592  H26A LIG 47 
EZR H26B H26B H 0 0 N N N 0.394   41.217 -3.359  -5.410 2.455  2.816  H26B LIG 48 
EZR H1   H1   H 0 1 N N N -10.852 44.682 -4.480  7.210  -2.042 0.262  H1   LIG 49 
EZR H2   H2   H 0 1 N N N -3.429  45.421 -4.306  -0.128 0.238  -0.172 H2   LIG 50 
EZR H3   H3   H 0 1 N N N -0.994  45.038 -4.254  -2.326 1.284  -0.333 H3   LIG 51 
EZR H9   H9   H 0 1 N N N 2.953   43.006 -2.916  -6.541 2.598  1.061  H9   LIG 52 
EZR H23  H23  H 0 1 N N N -5.023  47.334 -7.722  2.977  3.477  0.903  H23  LIG 53 
EZR H23A H23A H 0 0 N N N -4.338  45.805 -8.354  4.448  4.058  1.722  H23A LIG 54 
EZR H25  H25  H 0 1 N N N -6.009  45.608 -11.255 6.345  4.608  -1.305 H25  LIG 55 
EZR H25A H25A H 0 0 N N N -5.113  44.710 -9.983  6.347  4.714  0.472  H25A LIG 56 
EZR H25B H25B H 0 0 N N N -6.906  44.615 -10.057 6.448  3.125  -0.325 H25B LIG 57 
EZR HN29 HN29 H 0 0 N N N -7.244  45.681 -1.220  2.628  -4.159 0.290  HN29 LIG 58 
EZR HN30 HN30 H 0 0 N N N -3.178  47.330 0.637   -2.246 -4.632 0.171  HN30 LIG 59 
EZR HN32 HN32 H 0 0 N N N 5.182   44.625 -2.941  -9.127 1.574  -1.233 HN32 LIG 60 
EZR HN3A HN3A H 0 0 N N N 5.242   45.430 -1.522  -8.696 2.652  -0.018 HN3A LIG 61 
# 
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 
EZR C4  C7   DOUB Y N 1  
EZR C4  C12  SING Y N 2  
EZR C5  C1   DOUB N N 3  
EZR C5  C14  SING Y N 4  
EZR C6  C1   SING Y N 5  
EZR C6  C16  DOUB N N 6  
EZR C7  C17  SING Y N 7  
EZR C8  C15  DOUB Y N 8  
EZR C8  C11  SING N N 9  
EZR C10 C15  SING Y N 10 
EZR C10 C2   DOUB N N 11 
EZR C10 C19  SING Y N 12 
EZR C13 C14  DOUB Y N 13 
EZR C13 C16  SING N N 14 
EZR C13 N27  SING Y N 15 
EZR C15 N30  SING Y N 16 
EZR C17 C9   DOUB Y N 17 
EZR C17 N32  SING Y N 18 
EZR C20 C19  SING Y N 19 
EZR C20 N27  DOUB Y N 20 
EZR C20 N29  SING Y N 21 
EZR C21 C23  SING Y N 22 
EZR C21 N31  SING N N 23 
EZR C22 C24  SING N N 24 
EZR C22 N31  SING Y N 25 
EZR C24 N33  SING Y N 26 
EZR C26 O34  SING N N 27 
EZR C2  C3   SING N N 28 
EZR C3  C11  DOUB N N 29 
EZR C9  C18  SING N N 30 
EZR C11 C12  SING N N 31 
EZR C12 C18  DOUB N N 32 
EZR C14 N29  SING N N 33 
EZR C16 N31  SING N N 34 
EZR C18 O34  SING N N 35 
EZR C19 N28  DOUB N N 36 
EZR C23 N33  SING N N 37 
EZR C25 N33  SING N N 38 
EZR N28 N30  SING N N 39 
EZR C4  H4   SING N N 40 
EZR C5  H5   SING N N 41 
EZR C6  H6   SING N N 42 
EZR C7  H7   SING Y N 43 
EZR C8  H8   SING N N 44 
EZR C21 H21  SING Y N 45 
EZR C21 H21A SING N N 46 
EZR C22 H22  SING Y N 47 
EZR C22 H22A SING N N 48 
EZR C24 H24  SING N N 49 
EZR C24 H24A SING Y N 50 
EZR C26 H26  SING Y N 51 
EZR C26 H26A SING N N 52 
EZR C26 H26B SING N N 53 
EZR C1  H1   SING Y N 54 
EZR C2  H2   SING N N 55 
EZR C3  H3   SING N N 56 
EZR C9  H9   SING N N 57 
EZR C23 H23  SING N N 58 
EZR C23 H23A SING N N 59 
EZR C25 H25  SING N N 60 
EZR C25 H25A SING N N 61 
EZR C25 H25B SING Y N 62 
EZR N29 HN29 SING N N 63 
EZR N30 HN30 SING N N 64 
EZR N32 HN32 SING N N 65 
EZR N32 HN3A SING N N 66 
# 
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 
EZR SMILES           ACDLabs              10.04 O(c1cc(N)ccc1c2cc3c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C                                                                                                                                  
EZR InChI            InChI                1.02b InChI=1/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)/f/h28,30H 
EZR InChIKey         InChI                1.02b XONAFDRMWJEXGF-XYULLFFJCT                                                                                                                                                                   
EZR SMILES_CANONICAL CACTVS               3.341 COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2                                                                                                                                
EZR SMILES           CACTVS               3.341 COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2                                                                                                                                
EZR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N                                                                                                                                
EZR SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)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 
EZR "SYSTEMATIC NAME" ACDLabs              10.04 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline 
EZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline 
# 
