data_OWL
# 
_chem_comp.id                                    OWL 
_chem_comp.name                                  "N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-13 
_chem_comp.pdbx_modified_date                    2014-12-03 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        331.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OWL 
_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        3FSI 
_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 
OWL C1  C1  C 0 1 Y N N 40.626 69.061 10.614 3.523  -0.224 0.786  C1  OWL 1  
OWL C2  C2  C 0 1 Y N N 40.885 71.442 12.649 1.183  1.163  0.266  C2  OWL 2  
OWL C3  C3  C 0 1 Y N N 41.726 69.097 11.679 2.296  -0.783 1.119  C3  OWL 3  
OWL C4  C4  C 0 1 Y N N 39.599 70.247 10.543 3.577  1.031  0.193  C4  OWL 4  
OWL C5  C5  C 0 1 Y N N 39.732 71.442 11.568 2.411  1.722  -0.067 C5  OWL 5  
OWL C6  C6  C 0 1 Y N N 41.843 70.215 12.627 1.130  -0.092 0.859  C6  OWL 6  
OWL C7  C7  C 0 1 Y N N 43.032 72.256 15.219 -2.409 1.723  0.075  C7  OWL 7  
OWL C8  C8  C 0 1 Y N N 42.247 74.894 16.572 -2.299 -0.773 -1.130 C8  OWL 8  
OWL C9  C9  C 0 1 Y N N 41.772 72.981 14.645 -1.183 1.164  -0.262 C9  OWL 9  
OWL C10 C10 C 0 1 Y N N 43.844 72.784 16.345 -3.576 1.034  -0.186 C10 OWL 10 
OWL C11 C11 C 0 1 Y N N 43.503 74.097 17.057 -3.525 -0.216 -0.789 C11 OWL 11 
OWL C12 C12 C 0 1 Y N N 41.376 74.336 15.355 -1.131 -0.088 -0.860 C12 OWL 12 
OWL N1  N1  N 0 1 N N N 40.964 72.591 13.602 0.001  1.863  0.002  N1  OWL 13 
OWL C13 C13 C 0 1 Y N N 45.501 74.197 18.782 -5.835 -0.696 -0.284 C13 OWL 14 
OWL N2  N2  N 0 1 Y N N 46.383 73.208 18.333 -7.069 -1.225 -0.505 N2  OWL 15 
OWL N3  N3  N 0 1 Y N N 45.943 74.746 19.958 -5.890 0.049  0.795  N3  OWL 16 
OWL C14 C14 C 0 1 Y N N 40.644 66.590 9.873  5.834  -0.699 0.281  C14 OWL 17 
OWL N4  N4  N 0 1 Y N N 40.914 65.962 11.074 7.069  -1.227 0.502  N4  OWL 18 
OWL N5  N5  N 0 1 Y N N 40.514 65.706 8.854  5.891  0.052  -0.793 N5  OWL 19 
OWL N6  N6  N 0 1 N N N 40.512 67.960 9.667  4.707  -0.922 1.055  N6  OWL 20 
OWL N7  N7  N 0 1 N N N 44.311 74.642 18.160 -4.710 -0.910 -1.064 N7  OWL 21 
OWL C15 C15 C 0 1 Y N N 47.507 73.073 19.260 -7.889 -0.765 0.500  C15 OWL 22 
OWL C16 C16 C 0 1 Y N N 47.213 74.111 20.359 -7.139 0.020  1.291  C16 OWL 23 
OWL C17 C17 C 0 1 Y N N 40.971 64.520 10.848 7.891  -0.759 -0.497 C17 OWL 24 
OWL C18 C18 C 0 1 Y N N 40.701 64.346 9.354  7.141  0.030  -1.285 C18 OWL 25 
OWL H3  H3  H 0 1 N N N 42.432 68.282 11.735 2.255  -1.759 1.580  H3  OWL 26 
OWL H4  H4  H 0 1 N N N 38.812 70.246 9.803  4.531  1.465  -0.066 H4  OWL 27 
OWL H5  H5  H 0 1 N N N 39.031 72.263 11.530 2.452  2.697  -0.529 H5  OWL 28 
OWL H6  H6  H 0 1 N N N 42.642 70.183 13.352 0.176  -0.527 1.118  H6  OWL 29 
OWL H7  H7  H 0 1 N N N 43.329 71.319 14.772 -2.449 2.695  0.544  H7  OWL 30 
OWL H8  H8  H 0 1 N N N 41.970 75.818 17.058 -2.259 -1.745 -1.599 H8  OWL 31 
OWL H10 H10 H 0 1 N N N 44.706 72.222 16.674 -4.530 1.466  0.079  H10 OWL 32 
OWL H12 H12 H 0 1 N N N 40.512 74.888 15.016 -0.177 -0.523 -1.122 H12 OWL 33 
OWL HN1 HN1 H 0 1 N N N 40.234 73.254 13.437 0.001  2.833  0.003  HN1 OWL 34 
OWL HN6 HN6 H 0 1 N N N 40.308 68.230 8.726  4.738  -1.562 1.784  HN6 OWL 35 
OWL HN7 HN7 H 0 1 N N N 43.949 75.491 18.544 -4.742 -1.542 -1.799 HN7 OWL 36 
OWL H15 H15 H 0 1 N N N 48.349 72.400 19.190 -8.938 -0.992 0.628  H15 OWL 37 
OWL H16 H16 H 0 1 N N N 47.808 74.327 21.234 -7.480 0.539  2.174  H16 OWL 38 
OWL H17 H17 H 0 1 N N N 41.162 63.746 11.577 8.941  -0.982 -0.623 H17 OWL 39 
OWL H18 H18 H 0 1 N N N 40.658 63.424 8.793  7.484  0.555  -2.164 H18 OWL 40 
OWL HN2 HN2 H 0 1 N N N 46.262 72.671 17.498 -7.322 -1.814 -1.232 HN2 OWL 41 
OWL HN4 HN4 H 0 1 N N N 41.048 66.419 11.953 7.321  -1.820 1.227  HN4 OWL 42 
# 
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 
OWL N6  C1  SING N N 1  
OWL C4  C1  DOUB Y N 2  
OWL C1  C3  SING Y N 3  
OWL C5  C2  DOUB Y N 4  
OWL C6  C2  SING Y N 5  
OWL C2  N1  SING N N 6  
OWL C3  C6  DOUB Y N 7  
OWL C3  H3  SING N N 8  
OWL C4  C5  SING Y N 9  
OWL C4  H4  SING N N 10 
OWL C5  H5  SING N N 11 
OWL C6  H6  SING N N 12 
OWL C9  C7  DOUB Y N 13 
OWL C7  C10 SING Y N 14 
OWL C7  H7  SING N N 15 
OWL C12 C8  DOUB Y N 16 
OWL C8  C11 SING Y N 17 
OWL C8  H8  SING N N 18 
OWL N1  C9  SING N N 19 
OWL C9  C12 SING Y N 20 
OWL C10 C11 DOUB Y N 21 
OWL C10 H10 SING N N 22 
OWL C11 N7  SING N N 23 
OWL C12 H12 SING N N 24 
OWL N1  HN1 SING N N 25 
OWL N7  C13 SING N N 26 
OWL N2  C13 SING Y N 27 
OWL C13 N3  DOUB Y N 28 
OWL N2  C15 SING Y N 29 
OWL N3  C16 SING Y N 30 
OWL N5  C14 DOUB Y N 31 
OWL N6  C14 SING N N 32 
OWL C14 N4  SING Y N 33 
OWL C17 N4  SING Y N 34 
OWL N5  C18 SING Y N 35 
OWL N6  HN6 SING N N 36 
OWL N7  HN7 SING N N 37 
OWL C15 C16 DOUB Y N 38 
OWL C15 H15 SING N N 39 
OWL C16 H16 SING N N 40 
OWL C18 C17 DOUB Y N 41 
OWL C17 H17 SING N N 42 
OWL C18 H18 SING N N 43 
OWL N2  HN2 SING N N 44 
OWL N4  HN4 SING N N 45 
# 
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 
OWL SMILES           ACDLabs              12.01 "n1ccnc1Nc4ccc(Nc3ccc(Nc2nccn2)cc3)cc4"                                                                                                
OWL InChI            InChI                1.03  "InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)" 
OWL InChIKey         InChI                1.03  JHMXUERQMCJRHG-UHFFFAOYSA-N                                                                                                            
OWL SMILES_CANONICAL CACTVS               3.385 "[nH]1ccnc1Nc2ccc(Nc3ccc(Nc4[nH]ccn4)cc3)cc2"                                                                                          
OWL SMILES           CACTVS               3.385 "[nH]1ccnc1Nc2ccc(Nc3ccc(Nc4[nH]ccn4)cc3)cc2"                                                                                          
OWL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Nc2ccc(cc2)Nc3[nH]ccn3)Nc4[nH]ccn4"                                                                                          
OWL SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Nc2ccc(cc2)Nc3[nH]ccn3)Nc4[nH]ccn4"                                                                                          
# 
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 
OWL "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1H-imidazol-2-yl)-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine"  
OWL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N1-(1H-imidazol-2-yl)-N4-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OWL "Create component"     2009-01-13 RCSB 
OWL "Modify aromatic_flag" 2011-06-04 RCSB 
OWL "Modify descriptor"    2011-06-04 RCSB 
OWL "Obsolete component"   2014-12-03 RCSB 
# 
