data_JGX
# 
_chem_comp.id                                    JGX 
_chem_comp.name                                  Tamsulosin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-10 
_chem_comp.pdbx_modified_date                    2023-06-30 
_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                        408.512 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JGX 
_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        7YMJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JGX C1  C1  C 0 1 N N N 104.880 120.277 129.304 4.104  -0.568 -3.047 C1  JGX 1  
JGX C2  C2  C 0 1 N N N 105.457 119.778 127.985 3.581  -1.446 -1.908 C2  JGX 2  
JGX C4  C3  C 0 1 Y N N 106.789 118.008 127.164 2.725  -1.244 0.301  C4  JGX 3  
JGX C5  C4  C 0 1 Y N N 107.668 118.835 126.488 2.828  -2.621 0.410  C5  JGX 4  
JGX C6  C5  C 0 1 Y N N 108.433 118.332 125.454 2.401  -3.258 1.561  C6  JGX 5  
JGX C7  C6  C 0 1 Y N N 108.323 117.000 125.100 1.871  -2.524 2.604  C7  JGX 6  
JGX C8  C7  C 0 1 Y N N 107.448 116.170 125.777 1.765  -1.149 2.502  C8  JGX 7  
JGX C9  C8  C 0 1 Y N N 106.679 116.671 126.815 2.197  -0.504 1.355  C9  JGX 8  
JGX C11 C9  C 0 1 N N N 105.821 114.479 127.279 1.449  1.533  2.330  C11 JGX 9  
JGX C12 C10 C 0 1 N N N 104.674 113.823 128.050 1.331  3.020  1.991  C12 JGX 10 
JGX C14 C11 C 0 1 N N R 103.784 113.520 130.254 1.142  3.067  -0.423 C14 JGX 11 
JGX C15 C12 C 0 1 N N N 104.189 113.526 131.721 0.147  2.766  -1.546 C15 JGX 12 
JGX C16 C13 C 0 1 Y N N 103.416 112.518 132.560 -0.475 1.414  -1.316 C16 JGX 13 
JGX C17 C14 C 0 1 Y N N 103.724 111.175 132.474 0.176  0.272  -1.746 C17 JGX 14 
JGX C18 C15 C 0 1 Y N N 103.027 110.260 133.238 -0.394 -0.969 -1.537 C18 JGX 15 
JGX C19 C16 C 0 1 Y N N 102.020 110.687 134.095 -1.619 -1.070 -0.894 C19 JGX 16 
JGX C20 C17 C 0 1 Y N N 101.713 112.042 134.185 -2.270 0.077  -0.463 C20 JGX 17 
JGX C21 C18 C 0 1 Y N N 102.417 112.952 133.417 -1.694 1.316  -0.671 C21 JGX 18 
JGX C27 C19 C 0 1 N N N 100.923 108.598 134.162 -1.454 -3.427 -1.159 C27 JGX 19 
JGX C28 C20 C 0 1 N N N 102.644 114.508 130.070 1.872  4.378  -0.725 C28 JGX 20 
JGX N13 N1  N 0 1 N N N 104.937 113.933 129.474 0.420  3.191  0.851  N13 JGX 21 
JGX N25 N2  N 0 1 N N N 101.110 113.489 136.618 -4.909 -0.652 -0.744 N25 JGX 22 
JGX O3  O1  O 0 1 N N N 106.015 118.514 128.212 3.145  -0.616 -0.830 O3  JGX 23 
JGX O10 O2  O 0 1 N N N 105.776 115.859 127.523 2.093  0.848  1.253  O10 JGX 24 
JGX O23 O3  O 0 1 N N N 99.440  111.680 135.710 -3.674 -1.040 1.358  O23 JGX 25 
JGX O24 O4  O 0 1 N N N 99.536  113.597 134.556 -4.240 1.284  0.632  O24 JGX 26 
JGX O26 O5  O 0 1 N N N 101.333 109.739 134.861 -2.181 -2.290 -0.688 O26 JGX 27 
JGX S22 S1  S 0 1 N N N 100.412 112.686 135.284 -3.826 -0.047 0.353  S22 JGX 28 
JGX H1  H1  H 0 1 N N N 104.433 121.271 129.157 4.518  -1.201 -3.833 H1  JGX 29 
JGX H2  H2  H 0 1 N N N 104.108 119.576 129.655 3.285  0.026  -3.453 H2  JGX 30 
JGX H3  H3  H 0 1 N N N 105.682 120.343 130.053 4.881  0.095  -2.668 H3  JGX 31 
JGX H4  H4  H 0 1 N N N 106.234 120.472 127.630 2.745  -2.046 -2.266 H4  JGX 32 
JGX H5  H5  H 0 1 N N N 104.659 119.705 127.231 4.378  -2.104 -1.561 H5  JGX 33 
JGX H6  H6  H 0 1 N N N 107.756 119.874 126.769 3.242  -3.198 -0.405 H6  JGX 34 
JGX H7  H7  H 0 1 N N N 109.116 118.978 124.923 2.482  -4.332 1.644  H7  JGX 35 
JGX H8  H8  H 0 1 N N N 108.922 116.606 124.292 1.538  -3.025 3.501  H8  JGX 36 
JGX H9  H9  H 0 1 N N N 107.364 115.130 125.496 1.350  -0.577 3.319  H9  JGX 37 
JGX H10 H10 H 0 1 N N N 105.705 114.287 126.202 2.037  1.413  3.240  H10 JGX 38 
JGX H11 H11 H 0 1 N N N 106.783 114.071 127.623 0.454  1.114  2.482  H11 JGX 39 
JGX H12 H12 H 0 1 N N N 103.729 114.332 127.809 0.939  3.559  2.853  H12 JGX 40 
JGX H13 H13 H 0 1 N N N 104.601 112.762 127.770 2.314  3.413  1.733  H13 JGX 41 
JGX H14 H14 H 0 1 N N N 103.455 112.512 129.962 1.867  2.256  -0.352 H14 JGX 42 
JGX H15 H15 H 0 1 N N N 105.261 113.289 131.789 -0.632 3.529  -1.554 H15 JGX 43 
JGX H16 H16 H 0 1 N N N 104.010 114.532 132.129 0.669  2.769  -2.503 H16 JGX 44 
JGX H17 H17 H 0 1 N N N 104.508 110.841 131.811 1.129  0.351  -2.247 H17 JGX 45 
JGX H18 H18 H 0 1 N N N 103.265 109.209 133.169 0.115  -1.860 -1.874 H18 JGX 46 
JGX H19 H19 H 0 1 N N N 102.187 114.005 133.486 -2.199 2.208  -0.332 H19 JGX 47 
JGX H20 H20 H 0 1 N N N 100.395 107.918 134.847 -2.013 -4.335 -0.930 H20 JGX 48 
JGX H21 H21 H 0 1 N N N 100.248 108.892 133.345 -1.314 -3.348 -2.237 H21 JGX 49 
JGX H22 H22 H 0 1 N N N 101.804 108.088 133.745 -0.482 -3.466 -0.668 H22 JGX 50 
JGX H23 H23 H 0 1 N N N 101.778 114.184 130.665 2.581  4.592  0.075  H23 JGX 51 
JGX H24 H24 H 0 1 N N N 102.966 115.505 130.404 2.408  4.285  -1.670 H24 JGX 52 
JGX H25 H25 H 0 1 N N N 102.363 114.550 129.007 1.148  5.189  -0.796 H25 JGX 53 
JGX H26 H26 H 0 1 N N N 105.715 113.350 129.708 -0.345 2.536  0.898  H26 JGX 54 
JGX H28 H28 H 0 1 N N N 100.386 113.838 137.214 -4.619 -0.863 -1.645 H28 JGX 55 
JGX H29 H29 H 0 1 N N N 101.683 112.849 137.130 -5.832 -0.796 -0.485 H29 JGX 56 
# 
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 
JGX C7  C6  DOUB Y N 1  
JGX C7  C8  SING Y N 2  
JGX C6  C5  SING Y N 3  
JGX C8  C9  DOUB Y N 4  
JGX C5  C4  DOUB Y N 5  
JGX C9  C4  SING Y N 6  
JGX C9  O10 SING N N 7  
JGX C4  O3  SING N N 8  
JGX C11 O10 SING N N 9  
JGX C11 C12 SING N N 10 
JGX C2  O3  SING N N 11 
JGX C2  C1  SING N N 12 
JGX C12 N13 SING N N 13 
JGX N13 C14 SING N N 14 
JGX C28 C14 SING N N 15 
JGX C14 C15 SING N N 16 
JGX C15 C16 SING N N 17 
JGX C17 C16 DOUB Y N 18 
JGX C17 C18 SING Y N 19 
JGX C16 C21 SING Y N 20 
JGX C18 C19 DOUB Y N 21 
JGX C21 C20 DOUB Y N 22 
JGX C19 C20 SING Y N 23 
JGX C19 O26 SING N N 24 
JGX C27 O26 SING N N 25 
JGX C20 S22 SING N N 26 
JGX O24 S22 DOUB N N 27 
JGX S22 O23 DOUB N N 28 
JGX S22 N25 SING N N 29 
JGX C1  H1  SING N N 30 
JGX C1  H2  SING N N 31 
JGX C1  H3  SING N N 32 
JGX C2  H4  SING N N 33 
JGX C2  H5  SING N N 34 
JGX C5  H6  SING N N 35 
JGX C6  H7  SING N N 36 
JGX C7  H8  SING N N 37 
JGX C8  H9  SING N N 38 
JGX C11 H10 SING N N 39 
JGX C11 H11 SING N N 40 
JGX C12 H12 SING N N 41 
JGX C12 H13 SING N N 42 
JGX C14 H14 SING N N 43 
JGX C15 H15 SING N N 44 
JGX C15 H16 SING N N 45 
JGX C17 H17 SING N N 46 
JGX C18 H18 SING N N 47 
JGX C21 H19 SING N N 48 
JGX C27 H20 SING N N 49 
JGX C27 H21 SING N N 50 
JGX C27 H22 SING N N 51 
JGX C28 H23 SING N N 52 
JGX C28 H24 SING N N 53 
JGX C28 H25 SING N N 54 
JGX N13 H26 SING N N 55 
JGX N25 H28 SING N N 56 
JGX N25 H29 SING N N 57 
# 
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 
JGX InChI            InChI                1.06  "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1" 
JGX InChIKey         InChI                1.06  DRHKJLXJIQTDTD-OAHLLOKOSA-N                                                                                                                                       
JGX SMILES_CANONICAL CACTVS               3.385 "CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)[S](N)(=O)=O"                                                                                                              
JGX SMILES           CACTVS               3.385 "CCOc1ccccc1OCCN[CH](C)Cc2ccc(OC)c(c2)[S](N)(=O)=O"                                                                                                               
JGX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1OCCN[C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC"                                                                                                                
JGX SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1OCCNC(C)Cc2ccc(c(c2)S(=O)(=O)N)OC"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           JGX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[(2~{R})-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JGX "Create component" 2022-08-10 PDBJ 
JGX "Initial release"  2023-07-05 RCSB 
# 
