data_A1EMV
# 
_chem_comp.id                                    A1EMV 
_chem_comp.name                                  Silodosin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-07 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        495.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMV 
_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        9M4T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EMV C13  C1  C 0 1 Y N N N N N 121.479 138.105 163.086 1.005  -0.411 0.845  C13  A1EMV 1  
A1EMV C15  C2  C 0 1 N N N N N N 123.001 141.601 162.600 4.150  -1.002 0.775  C15  A1EMV 2  
A1EMV C17  C3  C 0 1 Y N N N N N 122.039 139.046 160.671 2.288  1.595  0.475  C17  A1EMV 3  
A1EMV C20  C4  C 0 1 Y N N N N N 121.421 137.786 160.008 1.265  2.343  1.059  C20  A1EMV 4  
A1EMV C21  C5  C 0 1 N N R N N N 121.291 134.427 159.813 -2.037 2.848  1.107  C21  A1EMV 5  
A1EMV C22  C6  C 0 1 N N N N N N 123.618 142.414 163.751 5.220  -1.841 0.074  C22  A1EMV 6  
A1EMV C24  C7  C 0 1 N N N N N N 121.439 133.344 160.876 -3.223 3.543  1.778  C24  A1EMV 7  
A1EMV C26  C8  C 0 1 N N N N N N 121.955 133.034 157.953 -2.277 3.716  -1.140 C26  A1EMV 8  
A1EMV C28  C9  C 0 1 Y N N N N N 120.522 129.730 158.915 -1.748 0.183  -2.043 C28  A1EMV 9  
A1EMV O04  O1  O 0 1 N N N N N N 122.972 144.378 164.996 7.373  -2.893 0.387  O04  A1EMV 10 
A1EMV O05  O2  O 0 1 N N N N N N 121.915 140.944 159.277 4.421  1.608  -0.470 O05  A1EMV 11 
A1EMV O06  O3  O 0 1 N N N N N N 120.824 131.121 158.922 -2.137 1.317  -1.402 O06  A1EMV 12 
A1EMV O07  O4  O 0 1 N N N N N N 120.949 129.590 161.432 -2.873 -1.147 -0.416 O07  A1EMV 13 
A1EMV N08  N1  N 0 1 N N N N N N 122.575 140.265 163.071 3.042  -0.744 -0.155 N08  A1EMV 14 
A1EMV N09  N2  N 0 1 N N N N N N 120.881 133.847 158.547 -1.465 3.733  0.083  N09  A1EMV 15 
A1EMV N10  N3  N 0 1 N N N N N N 124.070 140.219 159.594 3.585  3.612  -0.003 N10  A1EMV 16 
A1EMV C11  C10 C 0 1 Y N N N N N 122.064 139.194 162.226 2.160  0.197  0.369  C11  A1EMV 17 
A1EMV C12  C11 C 0 1 N N N N N N 122.182 139.905 164.518 2.281  -1.982 -0.429 C12  A1EMV 18 
A1EMV C14  C12 C 0 1 N N N N N N 121.612 138.451 164.465 1.127  -1.902 0.597  C14  A1EMV 19 
A1EMV C16  C13 C 0 1 Y N N N N N 120.829 136.671 160.900 0.130  1.717  1.525  C16  A1EMV 20 
A1EMV C18  C14 C 0 1 Y N N N N N 120.855 136.830 162.430 0.001  0.341  1.417  C18  A1EMV 21 
A1EMV C19  C15 C 0 1 N N N N N N 120.200 135.407 160.266 -0.972 2.528  2.157  C19  A1EMV 22 
A1EMV C23  C16 C 0 1 N N N N N N 122.628 140.148 159.791 3.499  2.267  -0.030 C23  A1EMV 23 
A1EMV C25  C17 C 0 1 N N N N N N 122.520 143.097 164.597 6.373  -2.110 1.042  C25  A1EMV 24 
A1EMV C27  C18 C 0 1 N N N N N N 121.419 131.598 157.722 -1.827 2.560  -2.036 C27  A1EMV 25 
A1EMV C29  C19 C 0 1 Y N N N N N 120.587 128.931 160.230 -2.120 -1.062 -1.545 C29  A1EMV 26 
A1EMV C30  C20 C 0 1 Y N N N N N 120.131 129.023 157.606 -0.986 0.264  -3.198 C30  A1EMV 27 
A1EMV C31  C21 C 0 1 Y N N N N N 120.262 127.425 160.241 -1.722 -2.215 -2.202 C31  A1EMV 28 
A1EMV C32  C22 C 0 1 Y N N N N N 119.804 127.512 157.613 -0.592 -0.890 -3.849 C32  A1EMV 29 
A1EMV C33  C23 C 0 1 Y N N N N N 119.870 126.716 158.929 -0.957 -2.127 -3.351 C33  A1EMV 30 
A1EMV C34  C24 C 0 1 N N N N N N 119.856 129.922 162.252 -3.126 -2.456 0.098  C34  A1EMV 31 
A1EMV C35  C25 C 0 1 N N N N N N 120.135 129.396 163.652 -4.064 -2.358 1.304  C35  A1EMV 32 
A1EMV F01  F1  F 0 1 N N N N N N 119.140 129.787 164.496 -4.224 -3.625 1.874  F01  A1EMV 33 
A1EMV F02  F2  F 0 1 N N N N N N 120.196 128.030 163.607 -3.516 -1.487 2.251  F02  A1EMV 34 
A1EMV F03  F3  F 0 1 N N N N N N 121.331 129.892 164.091 -5.308 -1.873 0.888  F03  A1EMV 35 
A1EMV H152 H1  H 0 0 N N N N N N 123.749 141.481 161.802 3.776  -1.544 1.644  H152 A1EMV 36 
A1EMV H151 H2  H 0 0 N N N N N N 122.127 142.140 162.206 4.583  -0.055 1.096  H151 A1EMV 37 
A1EMV H201 H3  H 0 0 N N N N N N 121.405 137.689 158.932 1.361  3.416  1.142  H201 A1EMV 38 
A1EMV H211 H4  H 0 0 N N N N N N 122.243 134.966 159.701 -2.375 1.923  0.640  H211 A1EMV 39 
A1EMV H222 H5  H 0 0 N N N N N N 124.201 141.740 164.395 4.787  -2.788 -0.248 H222 A1EMV 40 
A1EMV H221 H6  H 0 0 N N N N N N 124.281 143.185 163.332 5.594  -1.299 -0.795 H221 A1EMV 41 
A1EMV H241 H7  H 0 0 N N N N N N 121.750 133.802 161.826 -2.884 4.468  2.246  H241 A1EMV 42 
A1EMV H242 H8  H 0 0 N N N N N N 120.475 132.832 161.014 -3.982 3.771  1.030  H242 A1EMV 43 
A1EMV H243 H9  H 0 0 N N N N N N 122.199 132.616 160.555 -3.647 2.886  2.538  H243 A1EMV 44 
A1EMV H262 H10 H 0 0 N N N N N N 122.817 133.002 158.636 -3.327 3.584  -0.878 H262 A1EMV 45 
A1EMV H261 H11 H 0 0 N N N N N N 122.264 133.473 156.993 -2.151 4.659  -1.673 H261 A1EMV 46 
A1EMV H041 H12 H 0 0 N N N N N N 122.301 144.803 165.517 8.136  -3.102 0.943  H041 A1EMV 47 
A1EMV H091 H13 H 0 0 N N N N N N 120.643 134.584 157.914 -0.507 3.485  -0.115 H091 A1EMV 48 
A1EMV H101 H15 H 0 0 N N N N N N 124.462 140.941 159.024 4.382  4.054  -0.335 H101 A1EMV 49 
A1EMV H102 H16 H 0 0 N N N N N N 124.668 139.546 160.029 2.849  4.138  0.349  H102 A1EMV 50 
A1EMV H122 H17 H 0 0 N N N N N N 123.064 139.945 165.174 1.893  -1.980 -1.448 H122 A1EMV 51 
A1EMV H121 H18 H 0 0 N N N N N N 121.416 140.602 164.890 2.898  -2.863 -0.253 H121 A1EMV 52 
A1EMV H141 H19 H 0 0 N N N N N N 120.631 138.412 164.961 1.389  -2.427 1.515  H141 A1EMV 53 
A1EMV H142 H20 H 0 0 N N N N N N 122.303 137.756 164.964 0.205  -2.300 0.173  H142 A1EMV 54 
A1EMV H181 H21 H 0 0 N N N N N N 120.439 136.055 163.056 -0.891 -0.145 1.783  H181 A1EMV 55 
A1EMV H192 H22 H 0 0 N N N N N N 119.596 135.702 159.396 -0.559 3.457  2.551  H192 A1EMV 56 
A1EMV H191 H23 H 0 0 N N N N N N 119.556 134.913 161.009 -1.422 1.958  2.970  H191 A1EMV 57 
A1EMV H251 H24 H 0 0 N N N N N N 121.604 143.200 163.997 6.806  -1.163 1.364  H251 A1EMV 58 
A1EMV H252 H25 H 0 0 N N N N N N 122.309 142.487 165.488 5.999  -2.651 1.911  H252 A1EMV 59 
A1EMV H272 H26 H 0 0 N N N N N N 120.667 131.611 156.919 -2.345 2.618  -2.993 H272 A1EMV 60 
A1EMV H271 H27 H 0 0 N N N N N N 122.250 130.937 157.436 -0.751 2.626  -2.200 H271 A1EMV 61 
A1EMV H301 H28 H 0 0 N N N N N N 120.085 129.582 156.683 -0.701 1.230  -3.589 H301 A1EMV 62 
A1EMV H311 H29 H 0 0 N N N N N N 120.309 126.868 161.165 -2.009 -3.182 -1.817 H311 A1EMV 63 
A1EMV H321 H30 H 0 0 N N N N N N 119.529 127.015 156.694 0.001  -0.825 -4.748 H321 A1EMV 64 
A1EMV H331 H31 H 0 0 N N N N N N 119.642 125.660 158.933 -0.647 -3.026 -3.862 H331 A1EMV 65 
A1EMV H342 H32 H 0 0 N N N N N N 119.732 131.015 162.283 -3.592 -3.066 -0.675 H342 A1EMV 66 
A1EMV H341 H33 H 0 0 N N N N N N 118.940 129.460 161.856 -2.186 -2.914 0.406  H341 A1EMV 67 
# 
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 
A1EMV C30 C32  DOUB Y N 1  
A1EMV C30 C28  SING Y N 2  
A1EMV C32 C33  SING Y N 3  
A1EMV C27 C26  SING N N 4  
A1EMV C27 O06  SING N N 5  
A1EMV C26 N09  SING N N 6  
A1EMV N09 C21  SING N N 7  
A1EMV C28 O06  SING N N 8  
A1EMV C28 C29  DOUB Y N 9  
A1EMV C33 C31  DOUB Y N 10 
A1EMV O05 C23  DOUB N N 11 
A1EMV N10 C23  SING N N 12 
A1EMV C23 C17  SING N N 13 
A1EMV C21 C19  SING N N 14 
A1EMV C21 C24  SING N N 15 
A1EMV C20 C17  DOUB Y N 16 
A1EMV C20 C16  SING Y N 17 
A1EMV C29 C31  SING Y N 18 
A1EMV C29 O07  SING N N 19 
A1EMV C19 C16  SING N N 20 
A1EMV C17 C11  SING Y N 21 
A1EMV C16 C18  DOUB Y N 22 
A1EMV O07 C34  SING N N 23 
A1EMV C11 N08  SING N N 24 
A1EMV C11 C13  DOUB Y N 25 
A1EMV C34 C35  SING N N 26 
A1EMV C18 C13  SING Y N 27 
A1EMV C15 N08  SING N N 28 
A1EMV C15 C22  SING N N 29 
A1EMV N08 C12  SING N N 30 
A1EMV C13 C14  SING N N 31 
A1EMV F02 C35  SING N N 32 
A1EMV C35 F03  SING N N 33 
A1EMV C35 F01  SING N N 34 
A1EMV C22 C25  SING N N 35 
A1EMV C14 C12  SING N N 36 
A1EMV C25 O04  SING N N 37 
A1EMV C15 H152 SING N N 38 
A1EMV C15 H151 SING N N 39 
A1EMV C20 H201 SING N N 40 
A1EMV C21 H211 SING N N 41 
A1EMV C22 H222 SING N N 42 
A1EMV C22 H221 SING N N 43 
A1EMV C24 H241 SING N N 44 
A1EMV C24 H242 SING N N 45 
A1EMV C24 H243 SING N N 46 
A1EMV C26 H262 SING N N 47 
A1EMV C26 H261 SING N N 48 
A1EMV O04 H041 SING N N 49 
A1EMV N09 H091 SING N N 50 
A1EMV N10 H101 SING N N 51 
A1EMV N10 H102 SING N N 52 
A1EMV C12 H122 SING N N 53 
A1EMV C12 H121 SING N N 54 
A1EMV C14 H141 SING N N 55 
A1EMV C14 H142 SING N N 56 
A1EMV C18 H181 SING N N 57 
A1EMV C19 H192 SING N N 58 
A1EMV C19 H191 SING N N 59 
A1EMV C25 H251 SING N N 60 
A1EMV C25 H252 SING N N 61 
A1EMV C27 H272 SING N N 62 
A1EMV C27 H271 SING N N 63 
A1EMV C30 H301 SING N N 64 
A1EMV C31 H311 SING N N 65 
A1EMV C32 H321 SING N N 66 
A1EMV C33 H331 SING N N 67 
A1EMV C34 H342 SING N N 68 
A1EMV C34 H341 SING N N 69 
# 
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 
A1EMV InChI            InChI                1.06  "InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1" 
A1EMV InChIKey         InChI                1.06  PNCPYILNMDWPEY-QGZVFWFLSA-N                                                                                                                                                                      
A1EMV SMILES_CANONICAL CACTVS               3.385 "C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc3ccccc3OCC(F)(F)F"                                                                                                                                     
A1EMV SMILES           CACTVS               3.385 "C[CH](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc3ccccc3OCC(F)(F)F"                                                                                                                                      
A1EMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](Cc1cc2c(c(c1)C(=O)N)N(CC2)CCCO)NCCOc3ccccc3OCC(F)(F)F"                                                                                                                                   
A1EMV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1cc2c(c(c1)C(=O)N)N(CC2)CCCO)NCCOc3ccccc3OCC(F)(F)F"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EMV 
_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        "1-(3-oxidanylpropyl)-5-[(2~{R})-2-[2-[2-[2,2,2-tris(fluoranyl)ethoxy]phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMV "Create component" 2025-03-07 PDBC 
A1EMV "Initial release"  2025-07-02 RCSB 
# 
