data_G3Q # _chem_comp.id G3Q _chem_comp.name R-Talinolol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H33 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Talinolol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 363.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G3Q _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 6HGV _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 G3Q C10 C1 C 0 1 N N R -8.399 -30.588 -34.477 4.576 0.751 -0.255 C10 G3Q 1 G3Q N12 N1 N 0 1 N N N -9.300 -32.889 -34.423 6.785 -0.289 -0.067 N12 G3Q 2 G3Q C13 C2 C 0 1 N N N -10.720 -32.935 -34.081 7.555 -1.504 0.231 C13 G3Q 3 G3Q C15 C3 C 0 1 N N N -10.930 -32.367 -32.679 7.155 -2.613 -0.744 C15 G3Q 4 G3Q C21 C4 C 0 1 N N N -16.389 -24.891 -37.872 -5.887 -0.685 0.242 C21 G3Q 5 G3Q C22 C5 C 0 1 N N N -17.804 -24.995 -37.300 -7.097 -0.791 1.172 C22 G3Q 6 G3Q C24 C6 C 0 1 N N N -18.723 -23.980 -39.439 -8.381 -1.949 -0.632 C24 G3Q 7 G3Q C26 C7 C 0 1 N N N -16.264 -23.729 -38.858 -6.365 -0.591 -1.209 C26 G3Q 8 G3Q C02 C8 C 0 1 N N N -14.253 -25.543 -36.693 -3.801 0.574 0.287 C02 G3Q 9 G3Q C04 C9 C 0 1 Y N N -12.084 -26.091 -35.359 -1.705 1.697 0.396 C04 G3Q 10 G3Q C05 C10 C 0 1 Y N N -11.412 -25.916 -34.158 -1.073 2.881 0.038 C05 G3Q 11 G3Q C06 C11 C 0 1 Y N N -10.239 -26.616 -33.898 0.294 2.902 -0.156 C06 G3Q 12 G3Q C07 C12 C 0 1 Y N N -9.733 -27.497 -34.842 1.036 1.741 0.007 C07 G3Q 13 G3Q C09 C13 C 0 1 N N N -8.367 -29.351 -35.374 3.084 0.532 0.001 C09 G3Q 14 G3Q C11 C14 C 0 1 N N N -8.961 -31.760 -35.284 5.343 -0.534 0.063 C11 G3Q 15 G3Q C14 C15 C 0 1 N N N -11.183 -34.389 -34.084 9.049 -1.210 0.085 C14 G3Q 16 G3Q C16 C16 C 0 1 N N N -11.577 -32.158 -35.082 7.261 -1.955 1.664 C16 G3Q 17 G3Q C18 C17 C 0 1 Y N N -10.399 -27.674 -36.046 0.405 0.558 0.364 C18 G3Q 18 G3Q C19 C18 C 0 1 Y N N -11.569 -26.973 -36.301 -0.962 0.536 0.558 C19 G3Q 19 G3Q C23 C19 C 0 1 N N N -18.850 -25.105 -38.408 -7.903 -2.043 0.818 C23 G3Q 20 G3Q C25 C20 C 0 1 N N N -17.297 -23.835 -39.979 -7.171 -1.843 -1.562 C25 G3Q 21 G3Q N03 N2 N 0 1 N N N -13.315 -25.334 -35.590 -3.091 1.676 0.598 N03 G3Q 22 G3Q N20 N3 N 0 1 N N N -15.436 -24.698 -36.774 -5.115 0.514 0.580 N20 G3Q 23 G3Q O01 O1 O 0 1 N N N -14.086 -26.372 -37.522 -3.256 -0.366 -0.259 O01 G3Q 24 G3Q O08 O2 O 0 1 N N N -8.543 -28.206 -34.580 2.382 1.763 -0.184 O08 G3Q 25 G3Q O17 O3 O 0 1 N N N -7.108 -30.892 -34.043 4.778 1.099 -1.626 O17 G3Q 26 G3Q H1 H1 H 0 1 N N N -9.063 -30.392 -33.622 4.939 1.558 0.382 H1 G3Q 27 G3Q H2 H2 H 0 1 N N N -9.058 -33.736 -34.897 7.010 0.065 -0.985 H2 G3Q 28 G3Q H4 H4 H 0 1 N N N -10.313 -32.926 -31.960 7.365 -2.292 -1.765 H4 G3Q 29 G3Q H5 H5 H 0 1 N N N -10.638 -31.307 -32.666 7.727 -3.515 -0.523 H5 G3Q 30 G3Q H6 H6 H 0 1 N N N -11.990 -32.459 -32.401 6.091 -2.823 -0.640 H6 G3Q 31 G3Q H7 H7 H 0 1 N N N -16.154 -25.827 -38.400 -5.259 -1.567 0.361 H7 G3Q 32 G3Q H8 H8 H 0 1 N N N -18.013 -24.098 -36.699 -6.757 -0.858 2.205 H8 G3Q 33 G3Q H9 H9 H 0 1 N N N -17.866 -25.888 -36.660 -7.726 0.091 1.053 H9 G3Q 34 G3Q H10 H10 H 0 1 N N N -19.018 -23.032 -38.965 -8.956 -2.841 -0.884 H10 G3Q 35 G3Q H11 H11 H 0 1 N N N -19.398 -24.195 -40.280 -9.010 -1.067 -0.751 H11 G3Q 36 G3Q H12 H12 H 0 1 N N N -15.256 -23.740 -39.298 -6.994 0.292 -1.328 H12 G3Q 37 G3Q H13 H13 H 0 1 N N N -16.418 -22.783 -38.318 -5.503 -0.515 -1.871 H13 G3Q 38 G3Q H14 H14 H 0 1 N N N -11.803 -25.231 -33.420 -1.651 3.785 -0.089 H14 G3Q 39 G3Q H15 H15 H 0 1 N N N -9.722 -26.474 -32.961 0.786 3.822 -0.434 H15 G3Q 40 G3Q H16 H16 H 0 1 N N N -9.176 -29.413 -36.117 2.701 -0.213 -0.697 H16 G3Q 41 G3Q H17 H17 H 0 1 N N N -7.398 -29.296 -35.891 2.938 0.180 1.022 H17 G3Q 42 G3Q H18 H18 H 0 1 N N N -9.867 -31.428 -35.812 5.118 -0.848 1.082 H18 G3Q 43 G3Q H19 H19 H 0 1 N N N -8.207 -32.083 -36.017 5.043 -1.318 -0.633 H19 G3Q 44 G3Q H20 H20 H 0 1 N N N -10.579 -34.968 -33.370 9.333 -0.420 0.780 H20 G3Q 45 G3Q H21 H21 H 0 1 N N N -12.242 -34.437 -33.792 9.620 -2.112 0.307 H21 G3Q 46 G3Q H22 H22 H 0 1 N N N -11.061 -34.810 -35.093 9.258 -0.889 -0.935 H22 G3Q 47 G3Q H23 H23 H 0 1 N N N -12.635 -32.220 -34.786 6.196 -2.164 1.768 H23 G3Q 48 G3Q H24 H24 H 0 1 N N N -11.261 -31.104 -35.095 7.832 -2.856 1.885 H24 G3Q 49 G3Q H25 H25 H 0 1 N N N -11.451 -32.591 -36.085 7.545 -1.164 2.359 H25 G3Q 50 G3Q H26 H26 H 0 1 N N N -10.007 -28.357 -36.785 0.984 -0.345 0.490 H26 G3Q 51 G3Q H27 H27 H 0 1 N N N -12.084 -27.114 -37.240 -1.453 -0.385 0.836 H27 G3Q 52 G3Q H28 H28 H 0 1 N N N -19.851 -25.059 -37.955 -7.275 -2.925 0.938 H28 G3Q 53 G3Q H29 H29 H 0 1 N N N -18.723 -26.070 -38.920 -8.766 -2.119 1.481 H29 G3Q 54 G3Q H30 H30 H 0 1 N N N -17.061 -24.714 -40.597 -6.543 -2.725 -1.443 H30 G3Q 55 G3Q H31 H31 H 0 1 N N N -17.243 -22.927 -40.598 -7.512 -1.776 -2.595 H31 G3Q 56 G3Q H32 H32 H 0 1 N N N -13.534 -24.610 -34.936 -3.540 2.455 0.962 H32 G3Q 57 G3Q H33 H33 H 0 1 N N N -15.598 -23.991 -36.086 -5.550 1.264 1.015 H33 G3Q 58 G3Q H34 H34 H 0 1 N N N -7.134 -31.661 -33.486 4.477 0.426 -2.251 H34 G3Q 59 # # 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 G3Q C25 C24 SING N N 1 G3Q C25 C26 SING N N 2 G3Q C24 C23 SING N N 3 G3Q C26 C21 SING N N 4 G3Q C23 C22 SING N N 5 G3Q C21 C22 SING N N 6 G3Q C21 N20 SING N N 7 G3Q O01 C02 DOUB N N 8 G3Q N20 C02 SING N N 9 G3Q C02 N03 SING N N 10 G3Q C19 C18 DOUB Y N 11 G3Q C19 C04 SING Y N 12 G3Q C18 C07 SING Y N 13 G3Q N03 C04 SING N N 14 G3Q C09 O08 SING N N 15 G3Q C09 C10 SING N N 16 G3Q C04 C05 DOUB Y N 17 G3Q C11 C10 SING N N 18 G3Q C11 N12 SING N N 19 G3Q C16 C13 SING N N 20 G3Q C07 O08 SING N N 21 G3Q C07 C06 DOUB Y N 22 G3Q C10 O17 SING N N 23 G3Q N12 C13 SING N N 24 G3Q C05 C06 SING Y N 25 G3Q C14 C13 SING N N 26 G3Q C13 C15 SING N N 27 G3Q C10 H1 SING N N 28 G3Q N12 H2 SING N N 29 G3Q C15 H4 SING N N 30 G3Q C15 H5 SING N N 31 G3Q C15 H6 SING N N 32 G3Q C21 H7 SING N N 33 G3Q C22 H8 SING N N 34 G3Q C22 H9 SING N N 35 G3Q C24 H10 SING N N 36 G3Q C24 H11 SING N N 37 G3Q C26 H12 SING N N 38 G3Q C26 H13 SING N N 39 G3Q C05 H14 SING N N 40 G3Q C06 H15 SING N N 41 G3Q C09 H16 SING N N 42 G3Q C09 H17 SING N N 43 G3Q C11 H18 SING N N 44 G3Q C11 H19 SING N N 45 G3Q C14 H20 SING N N 46 G3Q C14 H21 SING N N 47 G3Q C14 H22 SING N N 48 G3Q C16 H23 SING N N 49 G3Q C16 H24 SING N N 50 G3Q C16 H25 SING N N 51 G3Q C18 H26 SING N N 52 G3Q C19 H27 SING N N 53 G3Q C23 H28 SING N N 54 G3Q C23 H29 SING N N 55 G3Q C25 H30 SING N N 56 G3Q C25 H31 SING N N 57 G3Q N03 H32 SING N N 58 G3Q N20 H33 SING N N 59 G3Q O17 H34 SING N N 60 # # 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 G3Q InChI InChI 1.03 "InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/t17-/m1/s1" G3Q InChIKey InChI 1.03 MXFWWQICDIZSOA-QGZVFWFLSA-N G3Q SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1" G3Q SMILES CACTVS 3.385 "CC(C)(C)NC[CH](O)COc1ccc(NC(=O)NC2CCCCC2)cc1" G3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC[C@H](COc1ccc(cc1)NC(=O)NC2CCCCC2)O" G3Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NCC(COc1ccc(cc1)NC(=O)NC2CCCCC2)O" # _pdbx_chem_comp_identifier.comp_id G3Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[4-[(2~{R})-3-(~{tert}-butylamino)-2-oxidanyl-propoxy]phenyl]-3-cyclohexyl-urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G3Q "Create component" 2018-08-23 EBI G3Q "Initial release" 2019-07-03 RCSB G3Q "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G3Q _pdbx_chem_comp_synonyms.name Talinolol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##