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 #