data_QW7 # _chem_comp.id QW7 _chem_comp.name "1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-03 _chem_comp.pdbx_modified_date 2020-07-17 _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 480.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QW7 _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 6VCB _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 QW7 C10 C1 C 0 1 N N N 151.854 143.985 123.819 -2.859 2.601 -0.223 C10 QW7 1 QW7 C14 C2 C 0 1 Y N N 150.374 145.558 127.826 0.250 0.549 2.258 C14 QW7 2 QW7 C15 C3 C 0 1 Y N N 149.908 146.337 128.923 1.569 0.447 2.714 C15 QW7 3 QW7 C16 C4 C 0 1 Y N N 149.578 147.677 128.732 2.606 0.718 1.870 C16 QW7 4 QW7 C17 C5 C 0 1 Y N N 149.706 148.255 127.463 2.364 1.099 0.547 C17 QW7 5 QW7 C18 C6 C 0 1 Y N N 149.376 149.593 127.272 3.503 1.391 -0.358 C18 QW7 6 QW7 C19 C7 C 0 1 Y N N 148.090 149.937 126.890 3.511 2.559 -1.118 C19 QW7 7 QW7 C23 C8 C 0 1 Y N N 150.331 150.585 127.463 4.572 0.501 -0.447 C23 QW7 8 QW7 C24 C9 C 0 1 N N R 151.751 150.211 127.885 4.573 -0.762 0.376 C24 QW7 9 QW7 C25 C10 C 0 1 N N N 152.725 151.235 127.304 3.577 -1.760 -0.219 C25 QW7 10 QW7 C26 C11 C 0 1 N N N 154.110 151.026 127.796 3.596 -3.048 0.608 C26 QW7 11 QW7 C27 C12 C 0 1 N N N 154.172 150.975 129.277 5.019 -3.613 0.625 C27 QW7 12 QW7 C28 C13 C 0 1 N N N 153.196 149.954 129.857 5.974 -2.562 1.196 C28 QW7 13 QW7 C01 C14 C 0 1 N N N 155.811 148.791 125.895 -7.286 -2.002 0.030 C01 QW7 14 QW7 C03 C15 C 0 1 Y N N 154.309 147.515 124.625 -5.217 -0.880 -0.312 C03 QW7 15 QW7 C04 C16 C 0 1 Y N N 153.995 148.530 123.735 -4.932 -1.823 -1.288 C04 QW7 16 QW7 C05 C17 C 0 1 Y N N 152.794 148.497 123.042 -3.739 -1.759 -1.982 C05 QW7 17 QW7 C06 C18 C 0 1 Y N N 151.907 147.450 123.239 -2.829 -0.756 -1.704 C06 QW7 18 QW7 C08 C19 C 0 1 Y N N 152.221 146.435 124.129 -3.110 0.187 -0.731 C08 QW7 19 QW7 C09 C20 C 0 1 N N R 151.241 145.280 124.346 -2.117 1.279 -0.431 C09 QW7 20 QW7 C12 C21 C 0 1 Y N N 151.104 144.033 126.479 -1.906 0.579 1.983 C12 QW7 21 QW7 C20 C22 C 0 1 Y N N 147.755 151.268 126.698 4.573 2.825 -1.958 C20 QW7 22 QW7 C21 C23 C 0 1 Y N N 148.708 152.257 126.888 5.628 1.935 -2.047 C21 QW7 23 QW7 C22 C24 C 0 1 Y N N 149.995 151.914 127.271 5.628 0.777 -1.290 C22 QW7 24 QW7 C30 C25 C 0 1 Y N N 150.162 147.491 126.390 1.060 1.205 0.077 C30 QW7 25 QW7 C31 C26 C 0 1 Y N N 150.498 146.123 126.587 0.002 0.932 0.928 C31 QW7 26 QW7 C32 C27 C 0 1 Y N N 153.424 146.467 124.823 -4.302 0.126 -0.034 C32 QW7 27 QW7 N11 N1 N 0 1 Y N N 150.959 145.140 125.763 -1.372 0.941 0.785 N11 QW7 28 QW7 N13 N2 N 0 1 Y N N 150.756 144.254 127.740 -0.957 0.344 2.843 N13 QW7 29 QW7 N29 N3 N 0 1 N N N 151.814 150.160 129.363 5.919 -1.349 0.369 N29 QW7 30 QW7 O02 O1 O 0 1 N N N 155.522 147.549 125.324 -6.393 -0.939 0.368 O02 QW7 31 QW7 CL07 CL1 CL 0 0 N N N 150.362 147.409 122.347 -1.331 -0.678 -2.579 CL07 QW7 32 QW7 CL33 CL2 CL 0 0 N N N 153.830 145.161 125.970 -4.659 1.313 1.183 CL33 QW7 33 QW7 H1 H1 H 0 1 N N N 151.149 143.155 123.975 -2.262 3.420 -0.624 H1 QW7 34 QW7 H2 H2 H 0 1 N N N 152.064 144.090 122.744 -3.818 2.564 -0.739 H2 QW7 35 QW7 H3 H3 H 0 1 N N N 152.790 143.777 124.357 -3.026 2.761 0.842 H3 QW7 36 QW7 H4 H4 H 0 1 N N N 149.811 145.890 129.901 1.766 0.153 3.734 H4 QW7 37 QW7 H5 H5 H 0 1 N N N 149.224 148.270 129.562 3.622 0.637 2.228 H5 QW7 38 QW7 H6 H6 H 0 1 N N N 147.347 149.167 126.742 2.688 3.254 -1.049 H6 QW7 39 QW7 H7 H7 H 0 1 N N N 151.993 149.220 127.474 4.284 -0.528 1.401 H7 QW7 40 QW7 H8 H8 H 0 1 N N N 152.394 152.244 127.592 2.575 -1.330 -0.200 H8 QW7 41 QW7 H9 H9 H 0 1 N N N 152.721 151.147 126.208 3.857 -1.984 -1.249 H9 QW7 42 QW7 H10 H10 H 0 1 N N N 154.491 150.077 127.392 3.278 -2.831 1.628 H10 QW7 43 QW7 H11 H11 H 0 1 N N N 154.741 151.855 127.442 2.920 -3.777 0.162 H11 QW7 44 QW7 H12 H12 H 0 1 N N N 155.193 150.702 129.580 5.049 -4.507 1.247 H12 QW7 45 QW7 H13 H13 H 0 1 N N N 153.925 151.969 129.677 5.323 -3.866 -0.391 H13 QW7 46 QW7 H14 H14 H 0 1 N N N 153.528 148.945 129.572 5.678 -2.319 2.217 H14 QW7 47 QW7 H15 H15 H 0 1 N N N 153.198 150.045 130.953 6.990 -2.955 1.196 H15 QW7 48 QW7 H16 H16 H 0 1 N N N 156.774 148.737 126.423 -7.560 -1.925 -1.022 H16 QW7 49 QW7 H17 H17 H 0 1 N N N 155.869 149.553 125.104 -6.796 -2.959 0.210 H17 QW7 50 QW7 H18 H18 H 0 1 N N N 155.017 149.061 126.607 -8.183 -1.932 0.646 H18 QW7 51 QW7 H19 H19 H 0 1 N N N 154.685 149.346 123.581 -5.643 -2.607 -1.505 H19 QW7 52 QW7 H20 H20 H 0 1 N N N 152.550 149.288 122.348 -3.517 -2.494 -2.742 H20 QW7 53 QW7 H21 H21 H 0 1 N N N 150.312 145.489 123.794 -1.423 1.379 -1.265 H21 QW7 54 QW7 H22 H22 H 0 1 N N N 151.455 143.088 126.091 -2.962 0.492 2.188 H22 QW7 55 QW7 H23 H23 H 0 1 N N N 146.752 151.535 126.400 4.578 3.728 -2.551 H23 QW7 56 QW7 H24 H24 H 0 1 N N N 148.447 153.294 126.738 6.457 2.148 -2.706 H24 QW7 57 QW7 H25 H25 H 0 1 N N N 150.737 152.685 127.420 6.455 0.086 -1.364 H25 QW7 58 QW7 H26 H26 H 0 1 N N N 150.260 147.937 125.411 0.874 1.500 -0.945 H26 QW7 59 QW7 H27 H27 H 0 1 N N N 151.466 151.023 129.730 6.226 -1.539 -0.573 H27 QW7 60 # # 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 QW7 CL07 C06 SING N N 1 QW7 C05 C06 DOUB Y N 2 QW7 C05 C04 SING Y N 3 QW7 C06 C08 SING Y N 4 QW7 C04 C03 DOUB Y N 5 QW7 C10 C09 SING N N 6 QW7 C08 C09 SING N N 7 QW7 C08 C32 DOUB Y N 8 QW7 C09 N11 SING N N 9 QW7 C03 C32 SING Y N 10 QW7 C03 O02 SING N N 11 QW7 C32 CL33 SING N N 12 QW7 O02 C01 SING N N 13 QW7 N11 C12 SING Y N 14 QW7 N11 C31 SING Y N 15 QW7 C30 C31 DOUB Y N 16 QW7 C30 C17 SING Y N 17 QW7 C12 N13 DOUB Y N 18 QW7 C31 C14 SING Y N 19 QW7 C20 C21 DOUB Y N 20 QW7 C20 C19 SING Y N 21 QW7 C21 C22 SING Y N 22 QW7 C19 C18 DOUB Y N 23 QW7 C22 C23 DOUB Y N 24 QW7 C18 C17 SING N N 25 QW7 C18 C23 SING Y N 26 QW7 C25 C26 SING N N 27 QW7 C25 C24 SING N N 28 QW7 C17 C16 DOUB Y N 29 QW7 C23 C24 SING N N 30 QW7 N13 C14 SING Y N 31 QW7 C26 C27 SING N N 32 QW7 C14 C15 DOUB Y N 33 QW7 C24 N29 SING N N 34 QW7 C16 C15 SING Y N 35 QW7 C27 C28 SING N N 36 QW7 N29 C28 SING N N 37 QW7 C10 H1 SING N N 38 QW7 C10 H2 SING N N 39 QW7 C10 H3 SING N N 40 QW7 C15 H4 SING N N 41 QW7 C16 H5 SING N N 42 QW7 C19 H6 SING N N 43 QW7 C24 H7 SING N N 44 QW7 C25 H8 SING N N 45 QW7 C25 H9 SING N N 46 QW7 C26 H10 SING N N 47 QW7 C26 H11 SING N N 48 QW7 C27 H12 SING N N 49 QW7 C27 H13 SING N N 50 QW7 C28 H14 SING N N 51 QW7 C28 H15 SING N N 52 QW7 C01 H16 SING N N 53 QW7 C01 H17 SING N N 54 QW7 C01 H18 SING N N 55 QW7 C04 H19 SING N N 56 QW7 C05 H20 SING N N 57 QW7 C09 H21 SING N N 58 QW7 C12 H22 SING N N 59 QW7 C20 H23 SING N N 60 QW7 C21 H24 SING N N 61 QW7 C22 H25 SING N N 62 QW7 C30 H26 SING N N 63 QW7 N29 H27 SING N N 64 # # 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 QW7 SMILES ACDLabs 12.01 "CC(c1c(ccc(c1Cl)OC)Cl)n5cnc4ccc(c3c(C2NCCCC2)cccc3)cc45" QW7 InChI InChI 1.03 "InChI=1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/t17-,22-/m1/s1" QW7 InChIKey InChI 1.03 YFCMSHPEVDOMQA-VGOFRKELSA-N QW7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23)c4ccccc4[C@H]5CCCCN5)c1Cl" QW7 SMILES CACTVS 3.385 "COc1ccc(Cl)c([CH](C)n2cnc3ccc(cc23)c4ccccc4[CH]5CCCCN5)c1Cl" QW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCCN5" QW7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4C5CCCCN5" # # 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 QW7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole" QW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{R})-1-[2,6-bis(chloranyl)-3-methoxy-phenyl]ethyl]-6-[2-[(2~{R})-piperidin-2-yl]phenyl]benzimidazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QW7 "Create component" 2020-01-03 RCSB QW7 "Initial release" 2020-07-22 RCSB ##