data_CQN # _chem_comp.id CQN _chem_comp.name Bepridil _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-03 _chem_comp.pdbx_modified_date 2017-12-29 _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 366.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQN _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 6F5U _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 CQN C1 C1 C 0 1 N N N -45.576 11.518 -4.506 1.874 -0.468 -1.528 C1 CQN 1 CQN C10 C2 C 0 1 N N N -42.037 13.504 -5.765 1.719 -0.509 2.257 C10 CQN 2 CQN C11 C3 C 0 1 N N N -43.332 14.164 -5.468 0.678 0.241 1.400 C11 CQN 3 CQN C12 C4 C 0 1 N N N -44.366 13.625 -8.563 -2.454 1.179 -1.716 C12 CQN 4 CQN C13 C5 C 0 1 Y N N -44.561 15.153 -8.698 -2.037 2.122 -0.617 C13 CQN 5 CQN C14 C6 C 0 1 Y N N -43.552 15.977 -8.542 -0.861 2.840 -0.732 C14 CQN 6 CQN C15 C7 C 0 1 Y N N -43.782 17.487 -8.678 -0.478 3.704 0.276 C15 CQN 7 CQN C16 C8 C 0 1 Y N N -44.991 17.958 -8.950 -1.271 3.851 1.399 C16 CQN 8 CQN C17 C9 C 0 1 Y N N -46.161 17.000 -9.127 -2.446 3.132 1.514 C17 CQN 9 CQN C18 C10 C 0 1 Y N N -45.962 15.702 -9.011 -2.832 2.272 0.503 C18 CQN 10 CQN C19 C11 C 0 1 Y N N -46.539 12.512 -8.927 -2.633 -1.076 -0.702 C19 CQN 11 CQN C2 C12 C 0 1 N N R -44.804 12.455 -5.546 0.499 -0.051 -1.001 C2 CQN 12 CQN C20 C13 C 0 1 Y N N -47.692 11.983 -8.565 -3.858 -0.715 -0.155 C20 CQN 13 CQN C21 C14 C 0 1 Y N N -48.607 11.408 -9.649 -4.578 -1.630 0.587 C21 CQN 14 CQN C22 C15 C 0 1 Y N N -48.263 11.434 -10.924 -4.081 -2.905 0.785 C22 CQN 15 CQN C23 C16 C 0 1 Y N N -46.927 12.051 -11.337 -2.863 -3.269 0.241 C23 CQN 16 CQN C24 C17 C 0 1 Y N N -46.137 12.549 -10.409 -2.140 -2.360 -0.506 C24 CQN 17 CQN C3 C18 C 0 1 N N N -45.887 13.190 -6.491 -0.583 -0.515 -1.978 C3 CQN 18 CQN C4 C19 C 0 1 N N N -47.628 11.054 -3.402 4.216 -0.230 -1.080 C4 CQN 19 CQN C5 C20 C 0 1 N N N -48.531 9.894 -3.909 5.206 0.236 -0.010 C5 CQN 20 CQN C6 C21 C 0 1 N N N -48.304 9.588 -5.377 5.180 -0.739 1.169 C6 CQN 21 CQN C7 C22 C 0 1 N N N -50.009 10.231 -3.684 6.615 0.281 -0.604 C7 CQN 22 CQN C8 C23 C 0 1 N N N -43.205 12.472 -4.083 1.028 -1.930 0.445 C8 CQN 23 CQN C9 C24 C 0 1 N N N -41.954 12.416 -4.905 1.423 -1.999 1.941 C9 CQN 24 CQN N2 N1 N 0 1 N N N -44.070 13.235 -4.791 0.271 -0.667 0.312 N2 CQN 25 CQN N3 N2 N 0 1 N N N -45.602 13.092 -7.965 -1.902 -0.153 -1.453 N3 CQN 26 CQN O1 O1 O 0 1 N N N -46.981 11.745 -4.488 2.882 -0.072 -0.595 O1 CQN 27 CQN H1 H1 H 0 1 N N N -45.394 10.468 -4.779 1.901 -1.551 -1.655 H1 CQN 28 CQN H2 H2 H 0 1 N N N -45.177 11.710 -3.499 2.057 0.015 -2.488 H2 CQN 29 CQN H3 H3 H 0 1 N N N -42.012 13.166 -6.812 2.732 -0.244 1.952 H3 CQN 30 CQN H4 H4 H 0 1 N N N -41.204 14.199 -5.583 1.568 -0.302 3.316 H4 CQN 31 CQN H5 H5 H 0 1 N N N -43.174 15.057 -4.846 -0.188 0.500 2.011 H5 CQN 32 CQN H6 H6 H 0 1 N N N -43.839 14.452 -6.401 1.123 1.144 0.982 H6 CQN 33 CQN H7 H7 H 0 1 N N N -44.199 13.175 -9.553 -3.542 1.120 -1.751 H7 CQN 34 CQN H8 H8 H 0 1 N N N -43.506 13.409 -7.912 -2.079 1.545 -2.672 H8 CQN 35 CQN H9 H9 H 0 1 N N N -42.567 15.595 -8.319 -0.242 2.725 -1.610 H9 CQN 36 CQN H10 H10 H 0 1 N N N -42.955 18.170 -8.552 0.440 4.265 0.186 H10 CQN 37 CQN H11 H11 H 0 1 N N N -45.146 19.022 -9.046 -0.971 4.526 2.187 H11 CQN 38 CQN H12 H12 H 0 1 N N N -47.147 17.381 -9.346 -3.068 3.250 2.390 H12 CQN 39 CQN H13 H13 H 0 1 N N N -46.789 15.019 -9.137 -3.751 1.711 0.593 H13 CQN 40 CQN H14 H14 H 0 1 N N N -44.188 11.808 -6.188 0.461 1.034 -0.905 H14 CQN 41 CQN H15 H15 H 0 1 N N N -47.984 11.956 -7.526 -4.246 0.281 -0.309 H15 CQN 42 CQN H16 H16 H 0 1 N N N -49.554 10.972 -9.365 -5.530 -1.350 1.013 H16 CQN 43 CQN H17 H17 H 0 1 N N N -48.923 11.021 -11.672 -4.647 -3.619 1.366 H17 CQN 44 CQN H18 H18 H 0 1 N N N -46.635 12.078 -12.376 -2.478 -4.266 0.398 H18 CQN 45 CQN H19 H19 H 0 1 N N N -45.193 12.990 -10.694 -1.189 -2.644 -0.931 H19 CQN 46 CQN H20 H20 H 0 1 N N N -45.914 14.255 -6.217 -0.432 -0.034 -2.944 H20 CQN 47 CQN H21 H21 H 0 1 N N N -46.871 12.737 -6.301 -0.525 -1.597 -2.098 H21 CQN 48 CQN H22 H22 H 0 1 N N N -46.858 10.640 -2.735 4.348 0.367 -1.982 H22 CQN 49 CQN H23 H23 H 0 1 N N N -48.249 11.770 -2.844 4.398 -1.280 -1.309 H23 CQN 50 CQN H24 H24 H 0 1 N N N -48.289 8.994 -3.324 4.925 1.231 0.336 H24 CQN 51 CQN H25 H25 H 0 1 N N N -47.244 9.346 -5.542 5.802 -0.351 1.975 H25 CQN 52 CQN H26 H26 H 0 1 N N N -48.926 8.731 -5.673 4.155 -0.854 1.523 H26 CQN 53 CQN H27 H27 H 0 1 N N N -48.578 10.466 -5.981 5.564 -1.707 0.848 H27 CQN 54 CQN H28 H28 H 0 1 N N N -50.177 10.454 -2.620 6.634 0.976 -1.443 H28 CQN 55 CQN H29 H29 H 0 1 N N N -50.281 11.108 -4.289 7.320 0.614 0.159 H29 CQN 56 CQN H30 H30 H 0 1 N N N -50.630 9.373 -3.982 6.896 -0.714 -0.949 H30 CQN 57 CQN H31 H31 H 0 1 N N N -43.614 11.462 -3.937 1.920 -1.905 -0.182 H31 CQN 58 CQN H32 H32 H 0 1 N N N -43.001 12.930 -3.104 0.401 -2.780 0.178 H32 CQN 59 CQN H33 H33 H 0 1 N N N -41.908 11.476 -5.475 2.313 -2.612 2.082 H33 CQN 60 CQN H34 H34 H 0 1 N N N -41.065 12.499 -4.262 0.595 -2.369 2.547 H34 CQN 61 # 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 CQN C23 C22 DOUB Y N 1 CQN C23 C24 SING Y N 2 CQN C22 C21 SING Y N 3 CQN C24 C19 DOUB Y N 4 CQN C21 C20 DOUB Y N 5 CQN C17 C18 DOUB Y N 6 CQN C17 C16 SING Y N 7 CQN C18 C13 SING Y N 8 CQN C16 C15 DOUB Y N 9 CQN C19 C20 SING Y N 10 CQN C19 N3 SING N N 11 CQN C13 C12 SING N N 12 CQN C13 C14 DOUB Y N 13 CQN C15 C14 SING Y N 14 CQN C12 N3 SING N N 15 CQN N3 C3 SING N N 16 CQN C3 C2 SING N N 17 CQN C10 C11 SING N N 18 CQN C10 C9 SING N N 19 CQN C2 N2 SING N N 20 CQN C2 C1 SING N N 21 CQN C11 N2 SING N N 22 CQN C6 C5 SING N N 23 CQN C9 C8 SING N N 24 CQN N2 C8 SING N N 25 CQN C1 O1 SING N N 26 CQN O1 C4 SING N N 27 CQN C5 C7 SING N N 28 CQN C5 C4 SING N N 29 CQN C1 H1 SING N N 30 CQN C1 H2 SING N N 31 CQN C10 H3 SING N N 32 CQN C10 H4 SING N N 33 CQN C11 H5 SING N N 34 CQN C11 H6 SING N N 35 CQN C12 H7 SING N N 36 CQN C12 H8 SING N N 37 CQN C14 H9 SING N N 38 CQN C15 H10 SING N N 39 CQN C16 H11 SING N N 40 CQN C17 H12 SING N N 41 CQN C18 H13 SING N N 42 CQN C2 H14 SING N N 43 CQN C20 H15 SING N N 44 CQN C21 H16 SING N N 45 CQN C22 H17 SING N N 46 CQN C23 H18 SING N N 47 CQN C24 H19 SING N N 48 CQN C3 H20 SING N N 49 CQN C3 H21 SING N N 50 CQN C4 H22 SING N N 51 CQN C4 H23 SING N N 52 CQN C5 H24 SING N N 53 CQN C6 H25 SING N N 54 CQN C6 H26 SING N N 55 CQN C6 H27 SING N N 56 CQN C7 H28 SING N N 57 CQN C7 H29 SING N N 58 CQN C7 H30 SING N N 59 CQN C8 H31 SING N N 60 CQN C8 H32 SING N N 61 CQN C9 H33 SING N N 62 CQN C9 H34 SING N N 63 # 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 CQN InChI InChI 1.03 "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1" CQN InChIKey InChI 1.03 UIEATEWHFDRYRU-XMMPIXPASA-N CQN SMILES_CANONICAL CACTVS 3.385 "CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3" CQN SMILES CACTVS 3.385 "CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3" CQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3" CQN SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3" # 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 CQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{R})-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-~{N}-(phenylmethyl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQN "Create component" 2017-12-03 RCSB CQN "Initial release" 2018-01-03 RCSB #