data_AQW # _chem_comp.id AQW _chem_comp.name "2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 Cl2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2018-02-23 _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 424.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQW _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 5OTO _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 AQW C1 C1 C 0 1 N N N 3.239 146.056 356.339 -5.620 0.837 1.855 C1 AQW 1 AQW N1 N1 N 0 1 Y N N 6.696 135.367 359.008 4.862 1.858 0.124 N1 AQW 2 AQW C2 C2 C 0 1 Y N N 4.317 146.370 355.327 -6.563 0.523 0.723 C2 AQW 3 AQW C3 C3 C 0 1 Y N N 4.446 147.660 354.819 -7.923 0.694 0.888 C3 AQW 4 AQW C4 C4 C 0 1 Y N N 5.403 147.952 353.866 -8.790 0.406 -0.150 C4 AQW 5 AQW C5 C5 C 0 1 Y N N 6.240 146.965 353.406 -8.301 -0.054 -1.359 C5 AQW 6 AQW C6 C6 C 0 1 Y N N 6.134 145.677 353.900 -6.943 -0.229 -1.536 C6 AQW 7 AQW C7 C7 C 0 1 Y N N 5.182 145.364 354.870 -6.065 0.064 -0.495 C7 AQW 8 AQW C8 C8 C 0 1 Y N N 5.152 143.975 355.420 -4.604 -0.122 -0.679 C8 AQW 9 AQW C9 C9 C 0 1 Y N N 4.409 142.994 354.763 -3.910 0.661 -1.600 C9 AQW 10 AQW C10 C10 C 0 1 Y N N 4.330 141.709 355.269 -2.552 0.485 -1.766 C10 AQW 11 AQW C11 C11 C 0 1 Y N N 4.983 141.356 356.439 -1.878 -0.467 -1.022 C11 AQW 12 AQW C12 C12 C 0 1 N N N 4.890 139.957 356.996 -0.394 -0.654 -1.209 C12 AQW 13 AQW C13 C13 C 0 1 N N N 6.132 138.107 358.009 1.783 0.072 -0.439 C13 AQW 14 AQW C14 C14 C 0 1 N N N 7.485 137.447 357.885 2.503 1.004 0.538 C14 AQW 15 AQW C15 C15 C 0 1 Y N N 7.661 136.294 358.810 3.993 0.844 0.380 C15 AQW 16 AQW C16 C16 C 0 1 Y N N 7.238 134.381 359.810 6.127 1.307 0.051 C16 AQW 17 AQW C17 C17 C 0 1 Y N N 6.743 133.177 360.288 7.393 1.824 -0.184 C17 AQW 18 AQW C18 C18 C 0 1 Y N N 7.578 132.366 361.040 8.486 0.985 -0.191 C18 AQW 19 AQW C20 C19 C 0 1 Y N N 9.374 133.978 360.838 7.082 -0.907 0.270 C20 AQW 20 AQW C21 C20 C 0 1 Y N N 8.541 134.790 360.075 5.963 -0.069 0.281 C21 AQW 21 AQW C22 C21 C 0 1 Y N N 5.730 142.326 357.092 -2.561 -1.247 -0.107 C22 AQW 22 AQW C23 C22 C 0 1 Y N N 5.812 143.606 356.585 -3.920 -1.076 0.072 C23 AQW 23 AQW CL1 CL1 CL 0 0 N N N 6.785 144.764 357.431 -4.775 -2.051 1.226 CL1 AQW 24 AQW C C23 C 0 1 N N N 1.848 146.324 355.843 -5.089 2.264 1.695 C AQW 25 AQW N N2 N 0 1 N N N 6.159 139.502 357.564 0.331 0.227 -0.284 N AQW 26 AQW N2 N3 N 0 1 Y N N 8.784 136.008 359.441 4.635 -0.284 0.469 N2 AQW 27 AQW C19 C24 C 0 1 Y N N 8.874 132.775 361.302 8.330 -0.376 0.035 C19 AQW 28 AQW CL CL2 CL 0 0 N N N 9.917 131.738 362.235 9.720 -1.416 0.022 CL AQW 29 AQW H1 H1 H 0 1 N N N 3.313 144.992 356.606 -6.149 0.751 2.803 H1 AQW 30 AQW H2 H2 H 0 1 N N N 3.413 146.672 357.234 -4.786 0.136 1.838 H2 AQW 31 AQW H3 H3 H 0 1 N N N 5.765 135.391 358.643 4.636 2.794 0.009 H3 AQW 32 AQW H4 H4 H 0 1 N N N 3.790 148.441 355.174 -8.310 1.053 1.830 H4 AQW 33 AQW H5 H5 H 0 1 N N N 5.493 148.958 353.482 -9.853 0.541 -0.016 H5 AQW 34 AQW H6 H6 H 0 1 N N N 6.983 147.195 352.657 -8.983 -0.278 -2.167 H6 AQW 35 AQW H7 H7 H 0 1 N N N 6.795 144.907 353.531 -6.563 -0.589 -2.480 H7 AQW 36 AQW H8 H8 H 0 1 N N N 3.890 143.241 353.849 -4.435 1.404 -2.182 H8 AQW 37 AQW H9 H9 H 0 1 N N N 3.748 140.967 354.742 -2.013 1.091 -2.480 H9 AQW 38 AQW H10 H10 H 0 1 N N N 4.123 139.940 357.784 -0.130 -1.692 -1.004 H10 AQW 39 AQW H11 H11 H 0 1 N N N 4.599 139.272 356.186 -0.123 -0.407 -2.235 H11 AQW 40 AQW H12 H12 H 0 1 N N N 5.817 138.076 359.063 2.069 0.325 -1.459 H12 AQW 41 AQW H13 H13 H 0 1 N N N 5.408 137.552 357.394 2.062 -0.961 -0.228 H13 AQW 42 AQW H14 H14 H 0 1 N N N 7.606 137.088 356.852 2.223 2.036 0.328 H14 AQW 43 AQW H15 H15 H 0 1 N N N 8.261 138.195 358.107 2.216 0.751 1.559 H15 AQW 44 AQW H16 H16 H 0 1 N N N 5.727 132.877 360.078 7.521 2.882 -0.361 H16 AQW 45 AQW H17 H17 H 0 1 N N N 7.220 131.420 361.419 9.471 1.389 -0.375 H17 AQW 46 AQW H18 H18 H 0 1 N N N 10.386 134.280 361.062 6.967 -1.966 0.446 H18 AQW 47 AQW H19 H19 H 0 1 N N N 6.251 142.077 358.004 -2.030 -1.989 0.472 H19 AQW 48 AQW H20 H20 H 0 1 N N N 1.123 146.073 356.631 -4.560 2.351 0.746 H20 AQW 49 AQW H21 H21 H 0 1 N N N 1.751 147.388 355.581 -5.924 2.965 1.712 H21 AQW 50 AQW H22 H22 H 0 1 N N N 1.651 145.708 354.953 -4.407 2.491 2.514 H22 AQW 51 AQW H23 H23 H 0 1 N N N 6.870 139.599 356.868 0.055 1.190 -0.411 H23 AQW 52 # 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 AQW C5 C4 DOUB Y N 1 AQW C5 C6 SING Y N 2 AQW C4 C3 SING Y N 3 AQW C6 C7 DOUB Y N 4 AQW C9 C10 DOUB Y N 5 AQW C9 C8 SING Y N 6 AQW C3 C2 DOUB Y N 7 AQW C7 C2 SING Y N 8 AQW C7 C8 SING N N 9 AQW C10 C11 SING Y N 10 AQW C2 C1 SING N N 11 AQW C8 C23 DOUB Y N 12 AQW C C1 SING N N 13 AQW C11 C12 SING N N 14 AQW C11 C22 DOUB Y N 15 AQW C23 C22 SING Y N 16 AQW C23 CL1 SING N N 17 AQW C12 N SING N N 18 AQW N C13 SING N N 19 AQW C14 C13 SING N N 20 AQW C14 C15 SING N N 21 AQW C15 N1 SING Y N 22 AQW C15 N2 DOUB Y N 23 AQW N1 C16 SING Y N 24 AQW N2 C21 SING Y N 25 AQW C16 C21 DOUB Y N 26 AQW C16 C17 SING Y N 27 AQW C21 C20 SING Y N 28 AQW C17 C18 DOUB Y N 29 AQW C20 C19 DOUB Y N 30 AQW C18 C19 SING Y N 31 AQW C19 CL SING N N 32 AQW C1 H1 SING N N 33 AQW C1 H2 SING N N 34 AQW N1 H3 SING N N 35 AQW C3 H4 SING N N 36 AQW C4 H5 SING N N 37 AQW C5 H6 SING N N 38 AQW C6 H7 SING N N 39 AQW C9 H8 SING N N 40 AQW C10 H9 SING N N 41 AQW C12 H10 SING N N 42 AQW C12 H11 SING N N 43 AQW C13 H12 SING N N 44 AQW C13 H13 SING N N 45 AQW C14 H14 SING N N 46 AQW C14 H15 SING N N 47 AQW C17 H16 SING N N 48 AQW C18 H17 SING N N 49 AQW C20 H18 SING N N 50 AQW C22 H19 SING N N 51 AQW C H20 SING N N 52 AQW C H21 SING N N 53 AQW C H22 SING N N 54 AQW N H23 SING N N 55 # 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 AQW InChI InChI 1.03 "InChI=1S/C24H23Cl2N3/c1-2-17-5-3-4-6-19(17)20-9-7-16(13-21(20)26)15-27-12-11-24-28-22-10-8-18(25)14-23(22)29-24/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)" AQW InChIKey InChI 1.03 ISTYBCLBNDHDNJ-UHFFFAOYSA-N AQW SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl" AQW SMILES CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl" AQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)Cl" AQW SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)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 AQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQW "Create component" 2017-08-22 EBI AQW "Initial release" 2018-02-28 RCSB #