data_65R # _chem_comp.id 65R _chem_comp.name "2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-29 _chem_comp.pdbx_modified_date 2017-02-03 _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 436.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 65R _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 5HVU _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 65R C4 C1 C 0 1 Y N N 49.997 104.848 34.416 -1.249 -1.446 -0.797 C4 65R 1 65R C5 C2 C 0 1 Y N N 48.950 105.188 35.260 -2.460 -1.532 -0.125 C5 65R 2 65R C6 C3 C 0 1 Y N N 48.092 104.203 35.730 -2.664 -2.541 0.804 C6 65R 3 65R C8 C4 C 0 1 N N N 49.793 107.088 36.414 -4.665 -0.780 0.350 C8 65R 4 65R C10 C5 C 0 1 N N N 49.486 109.523 36.883 -6.952 0.157 0.714 C10 65R 5 65R C13 C6 C 0 1 N N N 51.184 112.977 36.823 -9.347 2.132 -1.563 C13 65R 6 65R C15 C7 C 0 1 N N N 51.599 111.960 38.983 -10.193 2.234 0.705 C15 65R 7 65R C17 C8 C 0 1 N N N 51.320 103.159 33.128 1.064 -2.273 -1.271 C17 65R 8 65R C21 C9 C 0 1 Y N N 50.893 102.534 29.438 4.133 -0.379 -0.223 C21 65R 9 65R C24 C10 C 0 1 Y N N 50.197 103.155 27.128 5.384 1.094 1.350 C24 65R 10 65R C26 C11 C 0 1 Y N N 50.179 100.807 26.335 7.441 1.085 -0.032 C26 65R 11 65R C28 C12 C 0 1 Y N N 49.540 100.150 24.124 9.451 2.243 0.561 C28 65R 12 65R C1 C13 C 0 1 Y N N 48.283 102.888 35.356 -1.662 -3.457 1.060 C1 65R 13 65R C2 C14 C 0 1 Y N N 49.327 102.551 34.514 -0.456 -3.368 0.390 C2 65R 14 65R C3 C15 C 0 1 Y N N 50.183 103.530 34.045 -0.252 -2.367 -0.542 C3 65R 15 65R O7 O1 O 0 1 N N N 48.765 106.484 35.627 -3.444 -0.630 -0.378 O7 65R 16 65R C9 C16 C 0 1 N N N 50.064 108.504 35.899 -5.645 0.319 -0.065 C9 65R 17 65R C11 C17 C 0 1 N N N 50.537 110.593 37.185 -7.932 1.256 0.299 C11 65R 18 65R C12 C18 C 0 1 N N N 50.163 111.894 36.469 -8.320 1.067 -1.170 C12 65R 19 65R N14 N1 N 0 1 N N N 51.197 113.183 38.277 -10.532 2.010 -0.706 N14 65R 20 65R C16 C19 C 0 1 N N N 50.590 110.847 38.694 -9.191 1.173 1.166 C16 65R 21 65R C18 C20 C 0 1 N N N 50.884 103.324 31.695 2.013 -1.406 -0.485 C18 65R 22 65R O19 O2 O 0 1 N N N 50.187 104.269 31.385 1.656 -0.912 0.564 O19 65R 23 65R N20 N2 N 0 1 N N N 51.273 102.419 30.771 3.258 -1.179 -0.947 N20 65R 24 65R N22 N3 N 0 1 Y N N 50.748 101.546 28.612 5.349 -0.093 -0.570 N22 65R 25 65R C23 C21 C 0 1 Y N N 50.378 101.844 27.374 6.041 0.689 0.247 C23 65R 26 65R S25 S1 S 0 1 Y N N 50.532 104.046 28.610 3.760 0.411 1.306 S25 65R 27 65R C27 C22 C 0 1 Y N N 49.712 101.147 25.061 8.147 1.903 0.857 C27 65R 28 65R N29 N4 N 0 1 Y N N 49.810 98.891 24.416 10.031 1.808 -0.541 N29 65R 29 65R C30 C23 C 0 1 Y N N 50.253 98.528 25.605 9.399 1.039 -1.408 C30 65R 30 65R C31 C24 C 0 1 Y N N 50.452 99.461 26.601 8.095 0.647 -1.188 C31 65R 31 65R H1 H1 H 0 1 N N N 50.666 105.612 34.049 -1.087 -0.661 -1.521 H1 65R 32 65R H2 H2 H 0 1 N N N 47.276 104.465 36.387 -3.606 -2.611 1.329 H2 65R 33 65R H3 H3 H 0 1 N N N 49.471 107.135 37.465 -5.099 -1.756 0.134 H3 65R 34 65R H4 H4 H 0 1 N N N 50.712 106.488 36.339 -4.462 -0.702 1.419 H4 65R 35 65R H5 H5 H 0 1 N N N 48.597 109.997 36.441 -7.386 -0.818 0.498 H5 65R 36 65R H6 H6 H 0 1 N N N 49.204 109.013 37.816 -6.749 0.236 1.783 H6 65R 37 65R H7 H7 H 0 1 N N N 52.183 112.662 36.489 -8.909 3.122 -1.438 H7 65R 38 65R H8 H8 H 0 1 N N N 50.909 113.917 36.322 -9.635 1.991 -2.604 H8 65R 39 65R H9 H9 H 0 1 N N N 52.596 111.649 38.638 -9.751 3.224 0.820 H9 65R 40 65R H10 H10 H 0 1 N N N 51.629 112.155 40.065 -11.097 2.168 1.311 H10 65R 41 65R H11 H11 H 0 1 N N N 51.608 102.112 33.306 1.490 -3.271 -1.381 H11 65R 42 65R H12 H12 H 0 1 N N N 52.181 103.815 33.327 0.903 -1.836 -2.256 H12 65R 43 65R H13 H13 H 0 1 N N N 49.898 103.586 26.184 5.784 1.727 2.129 H13 65R 44 65R H14 H14 H 0 1 N N N 49.179 100.402 23.138 10.005 2.870 1.243 H14 65R 45 65R H15 H15 H 0 1 N N N 47.616 102.121 35.722 -1.820 -4.243 1.783 H15 65R 46 65R H16 H16 H 0 1 N N N 49.474 101.522 34.222 0.327 -4.085 0.591 H16 65R 47 65R H17 H17 H 0 1 N N N 51.149 108.659 35.806 -5.210 1.294 0.152 H17 65R 48 65R H18 H18 H 0 1 N N N 49.589 108.634 34.915 -5.847 0.240 -1.133 H18 65R 49 65R H19 H19 H 0 1 N N N 51.522 110.251 36.835 -7.463 2.231 0.430 H19 65R 50 65R H20 H20 H 0 1 N N N 49.161 112.215 36.789 -8.752 0.076 -1.308 H20 65R 51 65R H21 H21 H 0 1 N N N 50.165 111.729 35.382 -7.433 1.168 -1.796 H21 65R 52 65R H22 H22 H 0 1 N N N 51.843 113.914 38.497 -11.262 2.638 -1.006 H22 65R 53 65R H24 H24 H 0 1 N N N 49.595 111.151 39.051 -8.928 1.349 2.209 H24 65R 54 65R H25 H25 H 0 1 N N N 50.900 109.927 39.211 -9.638 0.183 1.065 H25 65R 55 65R H26 H26 H 0 1 N N N 51.847 101.649 31.051 3.544 -1.574 -1.786 H26 65R 56 65R H27 H27 H 0 1 N N N 49.490 102.175 24.815 7.679 2.263 1.761 H27 65R 57 65R H28 H28 H 0 1 N N N 50.462 97.487 25.801 9.912 0.706 -2.298 H28 65R 58 65R H29 H29 H 0 1 N N N 50.813 99.157 27.572 7.587 0.010 -1.897 H29 65R 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 65R C28 N29 DOUB Y N 1 65R C28 C27 SING Y N 2 65R N29 C30 SING Y N 3 65R C27 C26 DOUB Y N 4 65R C30 C31 DOUB Y N 5 65R C26 C31 SING Y N 6 65R C26 C23 SING N N 7 65R C24 C23 DOUB Y N 8 65R C24 S25 SING Y N 9 65R C23 N22 SING Y N 10 65R S25 C21 SING Y N 11 65R N22 C21 DOUB Y N 12 65R C21 N20 SING N N 13 65R N20 C18 SING N N 14 65R O19 C18 DOUB N N 15 65R C18 C17 SING N N 16 65R C17 C3 SING N N 17 65R C3 C4 DOUB Y N 18 65R C3 C2 SING Y N 19 65R C4 C5 SING Y N 20 65R C2 C1 DOUB Y N 21 65R C5 O7 SING N N 22 65R C5 C6 DOUB Y N 23 65R C1 C6 SING Y N 24 65R O7 C8 SING N N 25 65R C9 C8 SING N N 26 65R C9 C10 SING N N 27 65R C12 C13 SING N N 28 65R C12 C11 SING N N 29 65R C13 N14 SING N N 30 65R C10 C11 SING N N 31 65R C11 C16 SING N N 32 65R N14 C15 SING N N 33 65R C16 C15 SING N N 34 65R C4 H1 SING N N 35 65R C6 H2 SING N N 36 65R C8 H3 SING N N 37 65R C8 H4 SING N N 38 65R C10 H5 SING N N 39 65R C10 H6 SING N N 40 65R C13 H7 SING N N 41 65R C13 H8 SING N N 42 65R C15 H9 SING N N 43 65R C15 H10 SING N N 44 65R C17 H11 SING N N 45 65R C17 H12 SING N N 46 65R C24 H13 SING N N 47 65R C28 H14 SING N N 48 65R C1 H15 SING N N 49 65R C2 H16 SING N N 50 65R C9 H17 SING N N 51 65R C9 H18 SING N N 52 65R C11 H19 SING N N 53 65R C12 H20 SING N N 54 65R C12 H21 SING N N 55 65R N14 H22 SING N N 56 65R C16 H24 SING N N 57 65R C16 H25 SING N N 58 65R N20 H26 SING N N 59 65R C27 H27 SING N N 60 65R C30 H28 SING N N 61 65R C31 H29 SING N N 62 # 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 65R SMILES ACDLabs 12.01 "c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc3nc(cs3)c4ccncc4" 65R InChI InChI 1.03 "InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)" 65R InChIKey InChI 1.03 IMDMAPNWXDTADU-UHFFFAOYSA-N 65R SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4" 65R SMILES CACTVS 3.385 "O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4" 65R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4" 65R SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4" # 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 65R "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide" 65R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[3-(3-piperidin-4-ylpropoxy)phenyl]-~{N}-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 65R "Create component" 2016-01-29 RCSB 65R "Initial release" 2017-02-08 RCSB #