data_EZV
# 
_chem_comp.id                                    EZV 
_chem_comp.name                                  "4-{3-[7-(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                               "C25 H25 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        423.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EZV 
_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        3EZV 
_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 
EZV C1   C1   C 0 1 Y N N -1.357 30.141 10.037 -3.730  0.978  -0.004 C1   EZV 1  
EZV C2   C2   C 0 1 Y N N -1.895 31.403 9.982  -4.500  -0.191 0.001  C2   EZV 2  
EZV C3   C3   C 0 1 Y N N -1.361 32.368 9.160  -3.885  -1.436 0.009  C3   EZV 3  
EZV C4   C4   C 0 1 Y N N -0.281 31.971 8.414  -2.497  -1.517 0.011  C4   EZV 4  
EZV C5   C5   C 0 1 Y N N 0.286  30.715 8.470  -1.733  -0.336 0.005  C5   EZV 5  
EZV C6   C6   C 0 1 Y N N -0.260 29.755 9.302  -2.369  0.909  -0.002 C6   EZV 6  
EZV N7   N7   N 0 1 Y N N 0.470  32.676 7.521  -1.612  -2.567 0.017  N7   EZV 7  
EZV N8   N8   N 0 1 Y N N 1.484  31.977 6.990  -0.306  -2.069 0.015  N8   EZV 8  
EZV C9   C9   C 0 1 Y N N 1.376  30.773 7.567  -0.326  -0.756 0.009  C9   EZV 9  
EZV C10  C10  C 0 1 Y N N 2.343  29.688 7.296  0.851   0.136  0.005  C10  EZV 10 
EZV N11  N11  N 0 1 Y N N 3.351  29.799 6.467  0.805   1.447  -0.001 N11  EZV 11 
EZV C12  C12  C 0 1 Y N N 4.004  28.597 6.506  2.065   1.947  -0.002 C12  EZV 12 
EZV C13  C13  C 0 1 Y N N 3.382  27.738 7.383  2.946   0.853  0.004  C13  EZV 13 
EZV N14  N14  N 0 1 Y N N 2.332  28.452 7.875  2.155   -0.281 0.013  N14  EZV 14 
EZV C15  C15  C 0 1 Y N N 5.129  28.194 5.811  2.582   3.248  -0.008 C15  EZV 15 
EZV C16  C16  C 0 1 Y N N 5.559  26.912 6.056  3.933   3.447  -0.007 C16  EZV 16 
EZV C17  C17  C 0 1 Y N N 4.919  26.074 6.937  4.808   2.370  -0.002 C17  EZV 17 
EZV C18  C18  C 0 1 Y N N 3.801  26.455 7.638  4.322   1.073  0.005  C18  EZV 18 
EZV C19  C19  C 0 1 Y N N -2.975 31.761 10.859 -5.980  -0.100 -0.001 C19  EZV 19 
EZV N20  N20  N 0 1 N N N 3.144  25.605 8.530  5.207   -0.010 0.011  N20  EZV 20 
EZV C21  C21  C 0 1 N N N 2.918  26.330 9.755  6.070   0.023  1.200  C21  EZV 21 
EZV C22  C22  C 0 1 N N N 2.022  25.464 10.606 6.967   -1.218 1.211  C22  EZV 22 
EZV N23  N23  N 0 1 N N N 2.738  24.182 10.844 7.771   -1.248 -0.019 N23  EZV 23 
EZV C24  C24  C 0 1 N N N 3.118  23.460 9.602  6.908   -1.280 -1.208 C24  EZV 24 
EZV C25  C25  C 0 1 N N N 3.912  24.396 8.721  6.011   -0.040 -1.219 C25  EZV 25 
EZV C26  C26  C 0 1 N N N 1.971  23.308 11.760 8.700   -2.385 -0.012 C26  EZV 26 
EZV C27  C27  C 0 1 Y N N -3.978 30.894 11.223 -6.602  1.148  -0.008 C27  EZV 27 
EZV C28  C28  C 0 1 Y N N -4.949 31.294 12.113 -7.978  1.231  -0.010 C28  EZV 28 
EZV C29  C29  C 0 1 Y N N -4.936 32.562 12.650 -8.746  0.072  -0.005 C29  EZV 29 
EZV C30  C30  C 0 1 Y N N -3.934 33.432 12.283 -8.127  -1.173 0.003  C30  EZV 30 
EZV C31  C31  C 0 1 Y N N -2.962 33.024 11.402 -6.752  -1.261 -0.001 C31  EZV 31 
EZV N32  N32  N 0 1 N N N -5.922 32.976 13.565 -10.139 0.158  -0.007 N32  EZV 32 
EZV H1   H1   H 0 1 N N N -1.818 29.415 10.690 -4.218  1.941  -0.014 H1   EZV 33 
EZV H3   H3   H 0 1 N N N -1.764 33.368 9.106  -4.482  -2.336 0.013  H3   EZV 34 
EZV H6   H6   H 0 1 N N N 0.151  28.759 9.371  -1.782  1.815  -0.007 H6   EZV 35 
EZV HN7  HN7  H 0 1 N N N 0.282  33.629 7.283  -1.855  -3.506 0.022  HN7  EZV 36 
EZV HN14 HN14 H 0 0 N N N 1.666  28.126 8.546  2.466   -1.200 0.022  HN14 EZV 37 
EZV H15  H15  H 0 1 N N N 5.639  28.847 5.118  1.912   4.095  -0.013 H15  EZV 38 
EZV H16  H16  H 0 1 N N N 6.433  26.549 5.536  4.325   4.453  -0.012 H16  EZV 39 
EZV H17  H17  H 0 1 N N N 5.310  25.078 7.084  5.874   2.545  -0.002 H17  EZV 40 
EZV H21  H21  H 0 1 N N N 3.871  26.521 10.270 6.690   0.919  1.176  H21  EZV 41 
EZV H21A H21A H 0 0 N N N 2.454  27.307 9.557  5.452   0.032  2.098  H21A EZV 42 
EZV H22  H22  H 0 1 N N N 1.810  25.963 11.563 7.628   -1.182 2.076  H22  EZV 43 
EZV H22A H22A H 0 0 N N N 1.063  25.284 10.099 6.348   -2.114 1.263  H22A EZV 44 
EZV H24  H24  H 0 1 N N N 3.729  22.581 9.856  7.526   -1.289 -2.106 H24  EZV 45 
EZV H24A H24A H 0 0 N N N 2.214  23.124 9.073  6.288   -2.177 -1.184 H24A EZV 46 
EZV H25  H25  H 0 1 N N N 4.105  23.919 7.749  5.350   -0.076 -2.085 H25  EZV 47 
EZV H25A H25A H 0 0 N N N 4.876  24.633 9.195  6.630   0.856  -1.270 H25A EZV 48 
EZV H26  H26  H 0 1 N N N 1.781  22.341 11.271 8.136   -3.315 0.059  H26  EZV 49 
EZV H26A H26A H 0 0 N N N 2.549  23.146 12.681 9.283   -2.384 -0.934 H26A EZV 50 
EZV H26B H26B H 0 0 N N N 1.013  23.788 12.008 9.372   -2.301 0.842  H26B EZV 51 
EZV H27  H27  H 0 1 N N N -4.004 29.897 10.810 -6.007  2.049  -0.011 H27  EZV 52 
EZV H28  H28  H 0 1 N N N -5.731 30.604 12.394 -8.461  2.197  -0.015 H28  EZV 53 
EZV H30  H30  H 0 1 N N N -3.912 34.433 12.687 -8.725  -2.073 0.007  H30  EZV 54 
EZV H31  H31  H 0 1 N N N -2.172 33.709 11.131 -6.272  -2.228 0.000  H31  EZV 55 
EZV HN32 HN32 H 0 0 N N N -5.515 33.074 14.473 -10.571 1.026  -0.012 HN32 EZV 56 
EZV HN3A HN3A H 0 0 N N N -6.300 33.854 13.273 -10.675 -0.650 -0.004 HN3A EZV 57 
# 
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 
EZV C1  C2   DOUB Y N 1  
EZV C1  C6   SING Y N 2  
EZV C2  C3   SING Y N 3  
EZV C2  C19  SING Y N 4  
EZV C3  C4   DOUB Y N 5  
EZV C4  C5   SING Y N 6  
EZV C4  N7   SING Y N 7  
EZV C5  C6   DOUB Y N 8  
EZV C5  C9   SING Y N 9  
EZV N7  N8   SING Y N 10 
EZV N8  C9   DOUB Y N 11 
EZV C9  C10  SING Y N 12 
EZV C10 N11  DOUB Y N 13 
EZV C10 N14  SING Y N 14 
EZV N11 C12  SING Y N 15 
EZV C12 C13  DOUB Y N 16 
EZV C12 C15  SING Y N 17 
EZV C13 N14  SING Y N 18 
EZV C13 C18  SING Y N 19 
EZV C15 C16  DOUB Y N 20 
EZV C16 C17  SING Y N 21 
EZV C17 C18  DOUB Y N 22 
EZV C18 N20  SING N N 23 
EZV C19 C27  DOUB Y N 24 
EZV C19 C31  SING Y N 25 
EZV N20 C21  SING N N 26 
EZV N20 C25  SING N N 27 
EZV C21 C22  SING N N 28 
EZV C22 N23  SING N N 29 
EZV N23 C24  SING N N 30 
EZV N23 C26  SING N N 31 
EZV C24 C25  SING N N 32 
EZV C27 C28  SING Y N 33 
EZV C28 C29  DOUB Y N 34 
EZV C29 C30  SING Y N 35 
EZV C29 N32  SING N N 36 
EZV C30 C31  DOUB Y N 37 
EZV C1  H1   SING N N 38 
EZV C3  H3   SING N N 39 
EZV C6  H6   SING N N 40 
EZV N7  HN7  SING N N 41 
EZV N14 HN14 SING N N 42 
EZV C15 H15  SING N N 43 
EZV C16 H16  SING N N 44 
EZV C17 H17  SING N N 45 
EZV C21 H21  SING N N 46 
EZV C21 H21A SING N N 47 
EZV C22 H22  SING N N 48 
EZV C22 H22A SING N N 49 
EZV C24 H24  SING N N 50 
EZV C24 H24A SING N N 51 
EZV C25 H25  SING N N 52 
EZV C25 H25A SING N N 53 
EZV C26 H26  SING N N 54 
EZV C26 H26A SING N N 55 
EZV C26 H26B SING N N 56 
EZV C27 H27  SING N N 57 
EZV C28 H28  SING N N 58 
EZV C30 H30  SING N N 59 
EZV C31 H31  SING N N 60 
EZV N32 HN32 SING N N 61 
EZV N32 HN3A SING N N 62 
# 
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 
EZV SMILES           ACDLabs              10.04 "n3nc2cc(c1ccc(N)cc1)ccc2c3c6nc5c(c(N4CCN(C)CC4)ccc5)n6"                                                                                                                  
EZV SMILES_CANONICAL CACTVS               3.341 "CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc(ccc45)c6ccc(N)cc6"                                                                                                              
EZV SMILES           CACTVS               3.341 "CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc(ccc45)c6ccc(N)cc6"                                                                                                              
EZV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2cccc3c2[nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N"                                                                                                              
EZV SMILES           "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2cccc3c2[nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N"                                                                                                              
EZV InChI            InChI                1.03  "InChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)" 
EZV InChIKey         InChI                1.03  LPSCCOBGZSKECZ-UHFFFAOYSA-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 
EZV "SYSTEMATIC NAME" ACDLabs              10.04 "4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline" 
EZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EZV "Create component"     2008-11-04 RCSB 
EZV "Modify aromatic_flag" 2011-06-04 RCSB 
EZV "Modify descriptor"    2011-06-04 RCSB 
# 
