data_IQ7
# 
_chem_comp.id                                    IQ7 
_chem_comp.name                                  "2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-24 
_chem_comp.pdbx_modified_date                    2015-10-16 
_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                        453.921 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IQ7 
_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        5AR5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IQ7 C1   C1   C  0 1 N N N -34.345 42.600 -10.829 -9.888  2.107  -1.349 C1   IQ7 1  
IQ7 O2   O2   O  0 1 N N N -35.520 43.387 -10.682 -9.058  0.986  -1.038 O2   IQ7 2  
IQ7 C3   C3   C  0 1 N N N -35.710 43.667 -9.298  -9.121  0.578  0.330  C3   IQ7 3  
IQ7 C4   C4   C  0 1 N N N -37.057 44.338 -9.113  -8.198  -0.623 0.546  C4   IQ7 4  
IQ7 N5   N5   N  0 1 N N N -37.873 43.669 -8.123  -6.808  -0.216 0.327  N5   IQ7 5  
IQ7 C6   C6   C  0 1 N N N -38.921 42.892 -8.463  -5.813  -1.115 0.464  C6   IQ7 6  
IQ7 O7   O7   O  0 1 N N N -39.543 42.974 -9.511  -6.070  -2.264 0.768  O7   IQ7 7  
IQ7 C8   C8   C  0 1 Y N N -39.292 41.850 -7.453  -4.412  -0.706 0.243  C8   IQ7 8  
IQ7 C9   C9   C  0 1 Y N N -40.024 40.754 -7.861  -4.119  0.619  -0.108 C9   IQ7 9  
IQ7 C10  C10  C  0 1 Y N N -40.366 39.784 -6.947  -2.828  1.010  -0.315 C10  IQ7 10 
IQ7 C11  C11  C  0 1 Y N N -39.965 39.940 -5.639  -1.790  0.096  -0.179 C11  IQ7 11 
IQ7 N12  N12  N  0 1 Y N N -40.138 39.171 -4.522  -0.420  0.183  -0.319 N12  IQ7 12 
IQ7 C13  C13  C  0 1 N N N -40.861 37.917 -4.500  0.342   1.381  -0.679 C13  IQ7 13 
IQ7 C14  C14  C  0 1 N N N -39.986 36.698 -4.688  0.706   2.155  0.590  C14  IQ7 14 
IQ7 O15  O15  O  0 1 N N N -40.790 35.524 -4.609  1.449   3.324  0.238  O15  IQ7 15 
IQ7 C16  C16  C  0 1 N N N -40.769 35.011 -3.277  1.841   4.122  1.357  C16  IQ7 16 
IQ7 C17  C17  C  0 1 Y N N -39.499 39.850 -3.507  0.096   -1.061 -0.057 C17  IQ7 17 
IQ7 N18  N18  N  0 1 Y N N -38.949 40.977 -3.897  -0.879  -1.893 0.231  N18  IQ7 18 
IQ7 C19  C19  C  0 1 Y N N -39.235 41.041 -5.230  -2.065  -1.239 0.173  C19  IQ7 19 
IQ7 C20  C20  C  0 1 Y N N -38.888 42.012 -6.148  -3.386  -1.634 0.390  C20  IQ7 20 
IQ7 C21  C21  C  0 1 Y N N -39.403 39.385 -2.139  1.523   -1.410 -0.095 C21  IQ7 21 
IQ7 C22  C22  C  0 1 Y N N -39.385 40.089 -0.959  2.055   -2.667 -0.157 C22  IQ7 22 
IQ7 N23  N23  N  0 1 Y N N -39.265 39.221 0.091   3.382   -2.558 -0.175 N23  IQ7 23 
IQ7 C24  C24  C  0 1 Y N N -39.212 38.018 -0.454  3.722   -1.286 -0.127 C24  IQ7 24 
IQ7 N25  N25  N  0 1 Y N N -39.283 38.065 -1.819  2.588   -0.532 -0.082 N25  IQ7 25 
IQ7 C26  C26  C  0 1 Y N N -39.068 36.777 0.331   5.105   -0.764 -0.129 C26  IQ7 26 
IQ7 C27  C27  C  0 1 Y N N -39.324 36.776 1.685   6.187   -1.644 -0.184 C27  IQ7 27 
IQ7 C28  C28  C  0 1 Y N N -39.134 35.633 2.435   7.475   -1.151 -0.186 C28  IQ7 28 
IQ7 C29  C29  C  0 1 Y N N -38.688 34.481 1.823   7.695   0.215  -0.132 C29  IQ7 29 
IQ7 CL30 CL30 CL 0 0 N N N -38.445 33.045 2.747   9.319   0.829  -0.134 CL30 IQ7 30 
IQ7 C31  C31  C  0 1 Y N N -38.446 34.468 0.470   6.626   1.094  -0.077 C31  IQ7 31 
IQ7 C32  C32  C  0 1 Y N N -38.631 35.619 -0.271  5.334   0.613  -0.080 C32  IQ7 32 
IQ7 H11C H11C H  0 0 N N N -34.184 42.375 -11.894 -9.784  2.355  -2.405 H11C IQ7 33 
IQ7 H12C H12C H  0 0 N N N -33.480 43.156 -10.437 -10.928 1.860  -1.135 H12C IQ7 34 
IQ7 H13C H13C H  0 0 N N N -34.461 41.660 -10.269 -9.586  2.962  -0.744 H13C IQ7 35 
IQ7 H31C H31C H  0 0 N N N -35.683 42.729 -8.724  -8.803  1.401  0.970  H31C IQ7 36 
IQ7 H32C H32C H  0 0 N N N -34.912 44.336 -8.944  -10.145 0.299  0.578  H32C IQ7 37 
IQ7 H41C H41C H  0 0 N N N -36.893 45.377 -8.792  -8.313  -0.990 1.566  H41C IQ7 38 
IQ7 H42C H42C H  0 0 N N N -37.591 44.331 -10.075 -8.460  -1.414 -0.156 H42C IQ7 39 
IQ7 H5   H5   H  0 1 N N N -37.652 43.787 -7.155  -6.604  0.700  0.084  H5   IQ7 40 
IQ7 H9   H9   H  0 1 N N N -40.327 40.658 -8.893  -4.920  1.335  -0.217 H9   IQ7 41 
IQ7 H20  H20  H  0 1 N N N -38.314 42.877 -5.849  -3.611  -2.654 0.665  H20  IQ7 42 
IQ7 H10  H10  H  0 1 N N N -40.937 38.918 -7.249  -2.612  2.034  -0.586 H10  IQ7 43 
IQ7 H131 H131 H  0 0 N N N -41.372 37.830 -3.530  1.253   1.089  -1.201 H131 IQ7 44 
IQ7 H132 H132 H  0 0 N N N -41.608 37.934 -5.307  -0.262  2.014  -1.330 H132 IQ7 45 
IQ7 H141 H141 H  0 0 N N N -39.499 36.744 -5.673  -0.206  2.447  1.111  H141 IQ7 46 
IQ7 H142 H142 H  0 0 N N N -39.219 36.672 -3.900  1.309   1.522  1.240  H142 IQ7 47 
IQ7 H161 H161 H  0 0 N N N -41.391 34.105 -3.222  0.953   4.455  1.895  H161 IQ7 48 
IQ7 H162 H162 H  0 0 N N N -39.735 34.763 -2.996  2.468   3.530  2.024  H162 IQ7 49 
IQ7 H163 H163 H  0 0 N N N -41.165 35.770 -2.586  2.400   4.989  1.007  H163 IQ7 50 
IQ7 H22  H22  H  0 1 N N N -39.455 41.163 -0.874  1.496   -3.591 -0.186 H22  IQ7 51 
IQ7 H25  H25  H  0 1 N N N -39.253 37.291 -2.452  2.539   0.436  -0.045 H25  IQ7 52 
IQ7 H27  H27  H  0 1 N N N -39.676 37.678 2.164   6.016   -2.710 -0.226 H27  IQ7 53 
IQ7 H32  H32  H  0 1 N N N -38.431 35.610 -1.332  4.501   1.299  -0.041 H32  IQ7 54 
IQ7 H28  H28  H  0 1 N N N -39.334 35.641 3.496   8.312   -1.831 -0.229 H28  IQ7 55 
IQ7 H31  H31  H  0 1 N N N -38.112 33.561 -0.012  6.805   2.158  -0.036 H31  IQ7 56 
# 
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 
IQ7 C1  O2   SING N N 1  
IQ7 O2  C3   SING N N 2  
IQ7 C3  C4   SING N N 3  
IQ7 C4  N5   SING N N 4  
IQ7 N5  C6   SING N N 5  
IQ7 C6  O7   DOUB N N 6  
IQ7 C6  C8   SING N N 7  
IQ7 C8  C9   SING Y N 8  
IQ7 C8  C20  DOUB Y N 9  
IQ7 C9  C10  DOUB Y N 10 
IQ7 C10 C11  SING Y N 11 
IQ7 C11 N12  SING Y N 12 
IQ7 C11 C19  DOUB Y N 13 
IQ7 N12 C13  SING N N 14 
IQ7 N12 C17  SING Y N 15 
IQ7 C13 C14  SING N N 16 
IQ7 C14 O15  SING N N 17 
IQ7 O15 C16  SING N N 18 
IQ7 C17 N18  DOUB Y N 19 
IQ7 C17 C21  SING N N 20 
IQ7 N18 C19  SING Y N 21 
IQ7 C19 C20  SING Y N 22 
IQ7 C21 C22  DOUB Y N 23 
IQ7 C21 N25  SING Y N 24 
IQ7 C22 N23  SING Y N 25 
IQ7 N23 C24  DOUB Y N 26 
IQ7 C24 N25  SING Y N 27 
IQ7 C24 C26  SING N N 28 
IQ7 C26 C27  SING Y N 29 
IQ7 C26 C32  DOUB Y N 30 
IQ7 C27 C28  DOUB Y N 31 
IQ7 C28 C29  SING Y N 32 
IQ7 C29 CL30 SING N N 33 
IQ7 C29 C31  DOUB Y N 34 
IQ7 C31 C32  SING Y N 35 
IQ7 C1  H11C SING N N 36 
IQ7 C1  H12C SING N N 37 
IQ7 C1  H13C SING N N 38 
IQ7 C3  H31C SING N N 39 
IQ7 C3  H32C SING N N 40 
IQ7 C4  H41C SING N N 41 
IQ7 C4  H42C SING N N 42 
IQ7 N5  H5   SING N N 43 
IQ7 C9  H9   SING N N 44 
IQ7 C20 H20  SING N N 45 
IQ7 C10 H10  SING N N 46 
IQ7 C13 H131 SING N N 47 
IQ7 C13 H132 SING N N 48 
IQ7 C14 H141 SING N N 49 
IQ7 C14 H142 SING N N 50 
IQ7 C16 H161 SING N N 51 
IQ7 C16 H162 SING N N 52 
IQ7 C16 H163 SING N N 53 
IQ7 C22 H22  SING N N 54 
IQ7 N25 H25  SING N N 55 
IQ7 C27 H27  SING N N 56 
IQ7 C32 H32  SING N N 57 
IQ7 C28 H28  SING N N 58 
IQ7 C31 H31  SING N N 59 
# 
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 
IQ7 InChI            InChI                1.03  "InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)" 
IQ7 InChIKey         InChI                1.03  GALXSGLZQVWBNV-UHFFFAOYSA-N                                                                                                                                             
IQ7 SMILES_CANONICAL CACTVS               3.385 "COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4"                                                                                                               
IQ7 SMILES           CACTVS               3.385 "COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4"                                                                                                               
IQ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH]3)c4ccc(cc4)Cl"                                                                                                               
IQ7 SMILES           "OpenEye OEToolkits" 1.7.6 "COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH]3)c4ccc(cc4)Cl"                                                                                                               
# 
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 
IQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]-N,1-bis(2-methoxyethyl)benzimidazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IQ7 "Create component" 2015-09-24 EBI  
IQ7 "Initial release"  2015-10-21 RCSB 
# 
