data_AQ8 # _chem_comp.id AQ8 _chem_comp.name "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N3 O" _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 419.946 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQ8 _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 5OTH _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 AQ8 CL CL1 CL 0 0 N N N 6.536 139.909 353.194 4.648 1.875 1.271 CL AQ8 1 AQ8 C24 C1 C 0 1 Y N N 5.422 138.797 352.474 3.687 0.615 0.562 C24 AQ8 2 AQ8 C8 C2 C 0 1 Y N N 4.653 139.192 351.380 4.266 -0.287 -0.330 C8 AQ8 3 AQ8 C7 C3 C 0 1 Y N N 4.657 140.591 350.854 5.702 -0.170 -0.681 C7 AQ8 4 AQ8 C6 C4 C 0 1 Y N N 3.838 141.519 351.503 6.081 0.140 -1.985 C6 AQ8 5 AQ8 C5 C5 C 0 1 Y N N 3.915 142.867 351.193 7.419 0.248 -2.306 C5 AQ8 6 AQ8 C4 C6 C 0 1 Y N N 4.800 143.307 350.233 8.384 0.049 -1.334 C4 AQ8 7 AQ8 C3 C7 C 0 1 Y N N 5.604 142.400 349.564 8.014 -0.259 -0.037 C3 AQ8 8 AQ8 C2 C8 C 0 1 Y N N 5.542 141.037 349.856 6.678 -0.363 0.295 C2 AQ8 9 AQ8 C1 C9 C 0 1 N N N 6.468 140.091 349.126 6.277 -0.698 1.709 C1 AQ8 10 AQ8 C C10 C 0 1 N N N 5.917 139.365 347.936 6.048 -2.206 1.830 C AQ8 11 AQ8 C23 C11 C 0 1 Y N N 5.318 137.534 353.019 2.348 0.501 0.884 C23 AQ8 12 AQ8 C11 C12 C 0 1 Y N N 4.435 136.606 352.481 1.582 -0.502 0.320 C11 AQ8 13 AQ8 C10 C13 C 0 1 Y N N 3.679 136.977 351.375 2.150 -1.396 -0.570 C10 AQ8 14 AQ8 C9 C14 C 0 1 Y N N 3.782 138.248 350.829 3.489 -1.299 -0.891 C9 AQ8 15 AQ8 C12 C15 C 0 1 N N N 4.308 135.237 353.102 0.123 -0.623 0.676 C12 AQ8 16 AQ8 N N1 N 0 1 N N N 5.607 134.707 353.517 -0.677 0.178 -0.260 N AQ8 17 AQ8 C13 C16 C 0 1 N N N 5.529 133.373 354.104 -2.109 0.085 0.057 C13 AQ8 18 AQ8 C14 C17 C 0 1 N N N 6.897 133.184 354.709 -2.907 0.931 -0.937 C14 AQ8 19 AQ8 C15 C18 C 0 1 Y N N 7.050 131.883 355.414 -4.376 0.835 -0.612 C15 AQ8 20 AQ8 N2 N2 N 0 1 Y N N 6.072 131.029 355.650 -5.194 1.897 -0.379 N2 AQ8 21 AQ8 C22 C19 C 0 1 Y N N 6.683 129.958 356.297 -6.454 1.396 -0.119 C22 AQ8 22 AQ8 C16 C20 C 0 1 Y N N 8.043 130.213 356.442 -6.341 -0.000 -0.209 C16 AQ8 23 AQ8 N1 N3 N 0 1 Y N N 8.247 131.450 355.870 -5.048 -0.275 -0.518 N1 AQ8 24 AQ8 C21 C21 C 0 1 Y N N 6.135 128.765 356.773 -7.680 1.975 0.183 C21 AQ8 25 AQ8 C20 C22 C 0 1 Y N N 6.959 127.839 357.395 -8.784 1.177 0.394 C20 AQ8 26 AQ8 C19 C23 C 0 1 Y N N 8.317 128.084 357.547 -8.682 -0.204 0.308 C19 AQ8 27 AQ8 C17 C24 C 0 1 Y N N 8.868 129.271 357.070 -7.473 -0.799 0.008 C17 AQ8 28 AQ8 O O1 O 0 1 N N N 10.190 129.620 357.158 -7.380 -2.152 -0.076 O AQ8 29 AQ8 C18 C25 C 0 1 N N N 11.105 128.659 357.685 -8.575 -2.900 0.158 C18 AQ8 30 AQ8 H1 H1 H 0 1 N N N 3.138 141.182 352.253 5.329 0.294 -2.745 H1 AQ8 31 AQ8 H2 H2 H 0 1 N N N 3.280 143.575 351.705 7.714 0.488 -3.316 H2 AQ8 32 AQ8 H3 H3 H 0 1 N N N 4.867 144.360 350.002 9.430 0.134 -1.589 H3 AQ8 33 AQ8 H4 H4 H 0 1 N N N 6.288 142.752 348.806 8.771 -0.409 0.718 H4 AQ8 34 AQ8 H5 H5 H 0 1 N N N 6.802 139.333 349.849 7.068 -0.394 2.393 H5 AQ8 35 AQ8 H6 H6 H 0 1 N N N 7.334 140.676 348.783 5.357 -0.170 1.960 H6 AQ8 36 AQ8 H7 H7 H 0 1 N N N 6.696 138.717 347.508 6.968 -2.734 1.579 H7 AQ8 37 AQ8 H8 H8 H 0 1 N N N 5.059 138.751 348.246 5.758 -2.449 2.852 H8 AQ8 38 AQ8 H9 H9 H 0 1 N N N 5.591 140.095 347.180 5.256 -2.510 1.145 H9 AQ8 39 AQ8 H10 H10 H 0 1 N N N 5.927 137.265 353.869 1.900 1.196 1.579 H10 AQ8 40 AQ8 H11 H11 H 0 1 N N N 3.000 136.263 350.933 1.547 -2.178 -1.008 H11 AQ8 41 AQ8 H12 H12 H 0 1 N N N 3.183 138.511 349.970 3.931 -1.997 -1.586 H12 AQ8 42 AQ8 H13 H13 H 0 1 N N N 3.653 135.305 353.983 -0.182 -1.667 0.612 H13 AQ8 43 AQ8 H14 H14 H 0 1 N N N 3.862 134.552 352.366 -0.034 -0.260 1.691 H14 AQ8 44 AQ8 H15 H15 H 0 1 N N N 6.203 134.666 352.715 -0.370 1.140 -0.267 H15 AQ8 45 AQ8 H17 H17 H 0 1 N N N 4.746 133.326 354.876 -2.429 -0.955 -0.011 H17 AQ8 46 AQ8 H18 H18 H 0 1 N N N 5.330 132.614 353.333 -2.281 0.453 1.068 H18 AQ8 47 AQ8 H19 H19 H 0 1 N N N 7.646 133.236 353.905 -2.587 1.970 -0.869 H19 AQ8 48 AQ8 H20 H20 H 0 1 N N N 7.076 133.996 355.430 -2.734 0.563 -1.948 H20 AQ8 49 AQ8 H21 H21 H 0 1 N N N 5.105 131.129 355.416 -4.939 2.833 -0.392 H21 AQ8 50 AQ8 H23 H23 H 0 1 N N N 5.080 128.565 356.658 -7.768 3.049 0.253 H23 AQ8 51 AQ8 H24 H24 H 0 1 N N N 6.539 126.916 357.766 -9.736 1.631 0.629 H24 AQ8 52 AQ8 H25 H25 H 0 1 N N N 8.946 127.354 358.035 -9.555 -0.817 0.476 H25 AQ8 53 AQ8 H26 H26 H 0 1 N N N 12.120 129.083 357.692 -9.332 -2.613 -0.572 H26 AQ8 54 AQ8 H27 H27 H 0 1 N N N 10.810 128.397 358.712 -8.362 -3.965 0.060 H27 AQ8 55 AQ8 H28 H28 H 0 1 N N N 11.090 127.756 357.057 -8.942 -2.694 1.163 H28 AQ8 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 AQ8 C C1 SING N N 1 AQ8 C1 C2 SING N N 2 AQ8 C3 C2 DOUB Y N 3 AQ8 C3 C4 SING Y N 4 AQ8 C2 C7 SING Y N 5 AQ8 C4 C5 DOUB Y N 6 AQ8 C9 C10 DOUB Y N 7 AQ8 C9 C8 SING Y N 8 AQ8 C7 C8 SING N N 9 AQ8 C7 C6 DOUB Y N 10 AQ8 C5 C6 SING Y N 11 AQ8 C10 C11 SING Y N 12 AQ8 C8 C24 DOUB Y N 13 AQ8 C24 C23 SING Y N 14 AQ8 C24 CL SING N N 15 AQ8 C11 C23 DOUB Y N 16 AQ8 C11 C12 SING N N 17 AQ8 C12 N SING N N 18 AQ8 N C13 SING N N 19 AQ8 C13 C14 SING N N 20 AQ8 C14 C15 SING N N 21 AQ8 C15 N2 SING Y N 22 AQ8 C15 N1 DOUB Y N 23 AQ8 N2 C22 SING Y N 24 AQ8 N1 C16 SING Y N 25 AQ8 C22 C16 DOUB Y N 26 AQ8 C22 C21 SING Y N 27 AQ8 C16 C17 SING Y N 28 AQ8 C21 C20 DOUB Y N 29 AQ8 C17 O SING N N 30 AQ8 C17 C19 DOUB Y N 31 AQ8 O C18 SING N N 32 AQ8 C20 C19 SING Y N 33 AQ8 C6 H1 SING N N 34 AQ8 C5 H2 SING N N 35 AQ8 C4 H3 SING N N 36 AQ8 C3 H4 SING N N 37 AQ8 C1 H5 SING N N 38 AQ8 C1 H6 SING N N 39 AQ8 C H7 SING N N 40 AQ8 C H8 SING N N 41 AQ8 C H9 SING N N 42 AQ8 C23 H10 SING N N 43 AQ8 C10 H11 SING N N 44 AQ8 C9 H12 SING N N 45 AQ8 C12 H13 SING N N 46 AQ8 C12 H14 SING N N 47 AQ8 N H15 SING N N 48 AQ8 C13 H17 SING N N 49 AQ8 C13 H18 SING N N 50 AQ8 C14 H19 SING N N 51 AQ8 C14 H20 SING N N 52 AQ8 N2 H21 SING N N 53 AQ8 C21 H23 SING N N 54 AQ8 C20 H24 SING N N 55 AQ8 C19 H25 SING N N 56 AQ8 C18 H26 SING N N 57 AQ8 C18 H27 SING N N 58 AQ8 C18 H28 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 AQ8 InChI InChI 1.03 "InChI=1S/C25H26ClN3O/c1-3-18-7-4-5-8-19(18)20-12-11-17(15-21(20)26)16-27-14-13-24-28-22-9-6-10-23(30-2)25(22)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)" AQ8 InChIKey InChI 1.03 BBCQBZAKORODMM-UHFFFAOYSA-N AQ8 SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl" AQ8 SMILES CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl" AQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC" AQ8 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC" # 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 AQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)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 AQ8 "Create component" 2017-08-22 EBI AQ8 "Initial release" 2018-02-28 RCSB #