data_503 # _chem_comp.id 503 _chem_comp.name "[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 F N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-02 _chem_comp.pdbx_modified_date 2019-06-14 _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 489.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 503 _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 6FVF _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 503 O4 O1 O 0 1 N N N -129.716 -191.346 299.077 -6.633 2.235 -0.750 O4 503 1 503 S S1 S 0 1 N N N -129.617 -190.576 297.874 -6.922 1.429 0.385 S 503 2 503 O3 O2 O 0 1 N N N -129.614 -191.250 296.612 -7.873 1.794 1.375 O3 503 3 503 C16 C1 C 0 1 Y N N -128.150 -189.605 297.967 -7.425 -0.141 -0.235 C16 503 4 503 C21 C2 C 0 1 Y N N -127.900 -188.652 296.990 -7.025 -0.548 -1.494 C21 503 5 503 C20 C3 C 0 1 Y N N -126.728 -187.916 297.051 -7.420 -1.780 -1.981 C20 503 6 503 C19 C4 C 0 1 Y N N -125.819 -188.130 298.073 -8.216 -2.605 -1.209 C19 503 7 503 C18 C5 C 0 1 Y N N -126.081 -189.082 299.043 -8.616 -2.199 0.051 C18 503 8 503 C17 C6 C 0 1 Y N N -127.250 -189.824 299.000 -8.217 -0.969 0.539 C17 503 9 503 N2 N1 N 0 1 N N N -130.876 -189.561 297.850 -5.484 1.205 1.176 N2 503 10 503 C15 C7 C 0 1 N N N -131.050 -188.445 298.797 -4.295 0.787 0.431 C15 503 11 503 C14 C8 C 0 1 N N N -131.445 -188.977 300.170 -3.049 1.011 1.290 C14 503 12 503 N1 N2 N 0 1 N N N -132.289 -188.118 301.027 -1.856 0.591 0.543 N1 503 13 503 C13 C9 C 0 1 N N N -131.690 -186.846 301.446 -0.629 1.007 1.233 C13 503 14 503 C12 C10 C 0 1 N N N -132.479 -186.239 302.612 0.585 0.684 0.359 C12 503 15 503 C22 C11 C 0 1 N N N -133.656 -187.892 300.548 -1.867 -0.858 0.305 C22 503 16 503 C23 C12 C 0 1 N N N -134.528 -187.349 301.686 -0.690 -1.237 -0.597 C23 503 17 503 C11 C13 C 0 1 N N N -133.965 -186.059 302.284 0.619 -0.821 0.079 C11 503 18 503 C10 C14 C 0 1 N N N -134.780 -185.567 303.466 1.796 -1.142 -0.845 C10 503 19 503 O2 O3 O 0 1 N N N -134.600 -186.409 304.635 3.023 -0.863 -0.169 O2 503 20 503 C9 C15 C 0 1 N N N -135.107 -185.946 305.791 4.165 -1.094 -0.850 C9 503 21 503 O1 O4 O 0 1 N N N -135.741 -184.922 305.871 4.118 -1.521 -1.988 O1 503 22 503 C8 C16 C 0 1 Y N N -134.812 -186.832 306.954 5.418 -0.838 -0.240 C8 503 23 503 C1 C17 C 0 1 Y N N -135.522 -186.848 308.158 6.179 -1.728 0.502 C1 503 24 503 O O5 O 0 1 N N N -136.565 -186.138 308.596 5.843 -3.009 0.771 O 503 25 503 C C18 C 0 1 N N N -137.698 -186.822 309.184 6.762 -3.770 1.556 C 503 26 503 C7 C19 C 0 1 Y N N -133.731 -187.796 307.143 6.178 0.427 -0.273 C7 503 27 503 C2 C20 C 0 1 Y N N -133.870 -188.310 308.448 7.348 0.197 0.466 C2 503 28 503 N N3 N 0 1 Y N N -134.973 -187.715 309.037 7.315 -1.111 0.917 N 503 29 503 C6 C21 C 0 1 Y N N -132.698 -188.279 306.337 5.950 1.672 -0.853 C6 503 30 503 C5 C22 C 0 1 Y N N -131.871 -189.252 306.863 6.880 2.680 -0.697 C5 503 31 503 F F1 F 0 1 N N N -130.971 -189.831 306.032 6.663 3.890 -1.257 F 503 32 503 C4 C23 C 0 1 Y N N -131.972 -189.736 308.150 8.039 2.453 0.034 C4 503 33 503 C3 C24 C 0 1 Y N N -132.993 -189.263 308.958 8.275 1.224 0.612 C3 503 34 503 H1 H1 H 0 1 N N N -128.610 -188.486 296.193 -6.403 0.097 -2.098 H1 503 35 503 H2 H2 H 0 1 N N N -126.522 -187.171 296.297 -7.108 -2.097 -2.965 H2 503 36 503 H3 H3 H 0 1 N N N -124.906 -187.555 298.113 -8.525 -3.567 -1.589 H3 503 37 503 H4 H4 H 0 1 N N N -125.369 -189.247 299.838 -9.238 -2.843 0.654 H4 503 38 503 H5 H5 H 0 1 N N N -127.458 -190.563 299.760 -8.526 -0.652 1.524 H5 503 39 503 H6 H6 H 0 1 N N N -130.874 -189.147 296.940 -5.430 1.351 2.134 H6 503 40 503 H7 H7 H 0 1 N N N -130.105 -187.889 298.881 -4.377 -0.271 0.179 H7 503 41 503 H8 H8 H 0 1 N N N -131.839 -187.774 298.427 -4.215 1.373 -0.485 H8 503 42 503 H9 H9 H 0 1 N N N -131.990 -189.919 300.012 -2.967 2.069 1.542 H9 503 43 503 H10 H10 H 0 1 N N N -130.516 -189.179 300.723 -3.129 0.425 2.206 H10 503 44 503 H12 H12 H 0 1 N N N -130.652 -187.022 301.764 -0.664 2.080 1.423 H12 503 45 503 H13 H13 H 0 1 N N N -131.700 -186.145 300.599 -0.547 0.474 2.180 H13 503 46 503 H14 H14 H 0 1 N N N -132.388 -186.904 303.484 0.510 1.228 -0.583 H14 503 47 503 H15 H15 H 0 1 N N N -132.050 -185.256 302.855 1.497 0.979 0.878 H15 503 48 503 H16 H16 H 0 1 N N N -133.637 -187.163 299.724 -1.779 -1.382 1.256 H16 503 49 503 H17 H17 H 0 1 N N N -134.077 -188.842 300.188 -2.802 -1.139 -0.180 H17 503 50 503 H18 H18 H 0 1 N N N -135.536 -187.147 301.294 -0.689 -2.314 -0.761 H18 503 51 503 H19 H19 H 0 1 N N N -134.589 -188.109 302.479 -0.785 -0.723 -1.554 H19 503 52 503 H20 H20 H 0 1 N N N -134.030 -185.288 301.503 0.733 -1.364 1.017 H20 503 53 503 H21 H21 H 0 1 N N N -134.465 -184.543 303.714 1.765 -2.197 -1.120 H21 503 54 503 H22 H22 H 0 1 N N N -135.844 -185.566 303.189 1.729 -0.530 -1.745 H22 503 55 503 H23 H23 H 0 1 N N N -138.456 -186.084 309.485 7.723 -3.821 1.043 H23 503 56 503 H24 H24 H 0 1 N N N -138.132 -187.513 308.447 6.893 -3.293 2.527 H24 503 57 503 H25 H25 H 0 1 N N N -137.366 -187.388 310.067 6.372 -4.778 1.697 H25 503 58 503 H26 H26 H 0 1 N N N -135.308 -187.897 309.961 8.007 -1.529 1.453 H26 503 59 503 H27 H27 H 0 1 N N N -132.551 -187.904 305.335 5.049 1.849 -1.421 H27 503 60 503 H28 H28 H 0 1 N N N -131.270 -190.468 308.520 8.762 3.247 0.151 H28 503 61 503 H29 H29 H 0 1 N N N -133.107 -189.628 309.968 9.179 1.058 1.179 H29 503 62 # # 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 503 O3 S DOUB N N 1 503 C21 C20 DOUB Y N 2 503 C21 C16 SING Y N 3 503 C20 C19 SING Y N 4 503 N2 S SING N N 5 503 N2 C15 SING N N 6 503 S C16 SING N N 7 503 S O4 DOUB N N 8 503 C16 C17 DOUB Y N 9 503 C19 C18 DOUB Y N 10 503 C15 C14 SING N N 11 503 C17 C18 SING Y N 12 503 C14 N1 SING N N 13 503 C22 N1 SING N N 14 503 C22 C23 SING N N 15 503 N1 C13 SING N N 16 503 C13 C12 SING N N 17 503 C23 C11 SING N N 18 503 C11 C12 SING N N 19 503 C11 C10 SING N N 20 503 C10 O2 SING N N 21 503 O2 C9 SING N N 22 503 C9 O1 DOUB N N 23 503 C9 C8 SING N N 24 503 F C5 SING N N 25 503 C6 C5 DOUB Y N 26 503 C6 C7 SING Y N 27 503 C5 C4 SING Y N 28 503 C8 C7 SING Y N 29 503 C8 C1 DOUB Y N 30 503 C7 C2 DOUB Y N 31 503 C4 C3 DOUB Y N 32 503 C1 O SING N N 33 503 C1 N SING Y N 34 503 C2 C3 SING Y N 35 503 C2 N SING Y N 36 503 O C SING N N 37 503 C21 H1 SING N N 38 503 C20 H2 SING N N 39 503 C19 H3 SING N N 40 503 C18 H4 SING N N 41 503 C17 H5 SING N N 42 503 N2 H6 SING N N 43 503 C15 H7 SING N N 44 503 C15 H8 SING N N 45 503 C14 H9 SING N N 46 503 C14 H10 SING N N 47 503 C13 H12 SING N N 48 503 C13 H13 SING N N 49 503 C12 H14 SING N N 50 503 C12 H15 SING N N 51 503 C22 H16 SING N N 52 503 C22 H17 SING N N 53 503 C23 H18 SING N N 54 503 C23 H19 SING N N 55 503 C11 H20 SING N N 56 503 C10 H21 SING N N 57 503 C10 H22 SING N N 58 503 C H23 SING N N 59 503 C H24 SING N N 60 503 C H25 SING N N 61 503 N H26 SING N N 62 503 C6 H27 SING N N 63 503 C4 H28 SING N N 64 503 C3 H29 SING N N 65 # # 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 503 InChI InChI 1.03 "InChI=1S/C24H28FN3O5S/c1-32-23-22(20-15-18(25)7-8-21(20)27-23)24(29)33-16-17-9-12-28(13-10-17)14-11-26-34(30,31)19-5-3-2-4-6-19/h2-8,15,17,26-27H,9-14,16H2,1H3" 503 InChIKey InChI 1.03 BQXJBDPZMXVCHA-UHFFFAOYSA-N 503 SMILES_CANONICAL CACTVS 3.385 "COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCN[S](=O)(=O)c4ccccc4)CC3" 503 SMILES CACTVS 3.385 "COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCN[S](=O)(=O)c4ccccc4)CC3" 503 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(c2cc(ccc2[nH]1)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)c4ccccc4" 503 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(c2cc(ccc2[nH]1)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id 503 _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-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 503 "Create component" 2018-03-02 EBI 503 "Initial release" 2019-06-19 RCSB ##