data_A1IS9
# 
_chem_comp.id                                    A1IS9 
_chem_comp.name                                  Sonepiprazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[4-[2-[(1S})-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-29 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        401.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IS9 
_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        9H81 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IS9 C4  C1  C 0 1 Y N N N N N -24.614 38.565 48.237 -5.543 1.669  1.079  C4  A1IS9 1  
A1IS9 C2  C2  C 0 1 N N S N N N -23.199 36.478 48.193 -4.941 -0.657 0.427  C2  A1IS9 2  
A1IS9 N1  N1  N 0 1 N N N N N N -18.821 36.501 45.160 1.559  -1.079 -0.140 N1  A1IS9 3  
A1IS9 C6  C3  C 0 1 Y N N N N N -26.183 38.995 49.986 -7.443 2.800  0.169  C6  A1IS9 4  
A1IS9 C5  C4  C 0 1 Y N N N N N -25.536 39.403 48.842 -6.342 2.792  1.005  C5  A1IS9 5  
A1IS9 C8  C5  C 0 1 Y N N N N N -24.989 36.888 49.930 -6.928 0.562  -0.526 C8  A1IS9 6  
A1IS9 O2  O1  O 0 1 N N N N N N -16.220 35.816 39.158 7.671  0.566  -1.494 O2  A1IS9 7  
A1IS9 S   S1  S 0 1 N N N N N N -16.468 34.665 39.961 7.222  0.667  -0.149 S   A1IS9 8  
A1IS9 O1  O2  O 0 1 N N N N N N -17.272 33.599 39.427 7.851  -0.006 0.932  O1  A1IS9 9  
A1IS9 N2  N2  N 0 1 N N N N N N -15.040 34.018 40.365 7.238  2.279  0.230  N2  A1IS9 10 
A1IS9 C18 C6  C 0 1 Y N N N N N -17.242 35.203 41.458 5.538  0.147  -0.147 C18 A1IS9 11 
A1IS9 C17 C7  C 0 1 Y N N N N N -17.271 34.339 42.541 4.793  0.218  -1.309 C17 A1IS9 12 
A1IS9 C16 C8  C 0 1 Y N N N N N -17.830 34.759 43.735 3.472  -0.188 -1.310 C16 A1IS9 13 
A1IS9 C19 C9  C 0 1 Y N N N N N -17.793 36.475 41.553 4.967  -0.336 1.016  C19 A1IS9 14 
A1IS9 C20 C10 C 0 1 Y N N N N N -18.347 36.890 42.756 3.648  -0.743 1.022  C20 A1IS9 15 
A1IS9 C15 C11 C 0 1 Y N N N N N -18.355 36.043 43.873 2.894  -0.668 -0.142 C15 A1IS9 16 
A1IS9 C12 C12 C 0 1 N N N N N N -19.544 37.765 45.264 1.155  -1.548 1.193  C12 A1IS9 17 
A1IS9 C11 C13 C 0 1 N N N N N N -20.955 37.565 44.793 -0.286 -2.062 1.135  C11 A1IS9 18 
A1IS9 C13 C14 C 0 1 N N N N N N -19.331 35.554 46.158 0.675  -0.001 -0.606 C13 A1IS9 19 
A1IS9 C14 C15 C 0 1 N N N N N N -20.749 35.912 46.568 -0.765 -0.515 -0.664 C14 A1IS9 20 
A1IS9 N   N3  N 0 1 N N N N N N -21.546 36.353 45.392 -1.169 -0.984 0.669  N   A1IS9 21 
A1IS9 C10 C16 C 0 1 N N N N N N -22.968 36.602 45.672 -2.573 -1.416 0.671  C10 A1IS9 22 
A1IS9 C9  C17 C 0 1 N N N N N N -23.526 35.823 46.853 -3.479 -0.207 0.424  C9  A1IS9 23 
A1IS9 O   O3  O 0 1 N N N N N N -22.763 35.435 49.080 -5.166 -1.542 -0.670 O   A1IS9 24 
A1IS9 C1  C18 C 0 1 N N N N N N -23.880 34.694 49.600 -6.547 -1.871 -0.854 C1  A1IS9 25 
A1IS9 C3  C19 C 0 1 Y N N N N N -24.318 37.311 48.777 -5.835 0.550  0.314  C3  A1IS9 26 
A1IS9 C   C20 C 0 1 N N N N N N -24.666 35.553 50.560 -7.275 -0.632 -1.379 C   A1IS9 27 
A1IS9 C7  C21 C 0 1 Y N N N N N -25.919 37.743 50.524 -7.738 1.685  -0.590 C7  A1IS9 28 
A1IS9 H5  H1  H 0 1 N N N N N N -24.116 38.886 47.334 -4.683 1.663  1.733  H5  A1IS9 29 
A1IS9 H4  H2  H 0 1 N N N N N N -22.349 37.154 48.020 -5.156 -1.180 1.359  H4  A1IS9 30 
A1IS9 H7  H3  H 0 1 N N N N N N -26.896 39.649 50.465 -8.076 3.674  0.116  H7  A1IS9 31 
A1IS9 H6  H4  H 0 1 N N N N N N -25.746 40.373 48.417 -6.108 3.663  1.599  H6  A1IS9 32 
A1IS9 H25 H5  H 0 1 N N N N N N -14.572 33.701 39.540 6.405  2.745  0.401  H25 A1IS9 33 
A1IS9 H26 H6  H 0 1 N N N N N N -14.479 34.708 40.823 8.080  2.757  0.280  H26 A1IS9 34 
A1IS9 H22 H7  H 0 1 N N N N N N -16.860 33.344 42.454 5.243  0.592  -2.217 H22 A1IS9 35 
A1IS9 H21 H8  H 0 1 N N N N N N -17.860 34.080 44.575 2.890  -0.131 -2.218 H21 A1IS9 36 
A1IS9 H23 H9  H 0 1 N N N N N N -17.790 37.135 40.698 5.554  -0.395 1.921  H23 A1IS9 37 
A1IS9 H24 H10 H 0 1 N N N N N N -18.777 37.878 42.832 3.202  -1.120 1.931  H24 A1IS9 38 
A1IS9 H16 H11 H 0 1 N N N N N N -19.051 38.524 44.638 1.816  -2.354 1.510  H16 A1IS9 39 
A1IS9 H15 H12 H 0 1 N N N N N N -19.550 38.101 46.311 1.219  -0.724 1.903  H15 A1IS9 40 
A1IS9 H14 H13 H 0 1 N N N N N N -20.957 37.463 43.698 -0.344 -2.903 0.444  H14 A1IS9 41 
A1IS9 H13 H14 H 0 1 N N N N N N -21.558 38.439 45.081 -0.597 -2.384 2.128  H13 A1IS9 42 
A1IS9 H18 H15 H 0 1 N N N N N N -19.325 34.541 45.730 0.734  0.841  0.084  H18 A1IS9 43 
A1IS9 H17 H16 H 0 1 N N N N N N -18.682 35.581 47.045 0.988  0.321  -1.599 H17 A1IS9 44 
A1IS9 H20 H17 H 0 1 N N N N N N -21.228 35.029 47.017 -1.426 0.292  -0.982 H20 A1IS9 45 
A1IS9 H19 H18 H 0 1 N N N N N N -20.716 36.727 47.306 -0.829 -1.338 -1.375 H19 A1IS9 46 
A1IS9 H12 H20 H 0 1 N N N N N N -23.547 36.330 44.777 -2.728 -2.153 -0.117 H12 A1IS9 47 
A1IS9 H11 H21 H 0 1 N N N N N N -23.094 37.675 45.878 -2.815 -1.860 1.637  H11 A1IS9 48 
A1IS9 H10 H22 H 0 1 N N N N N N -23.097 34.810 46.842 -3.237 0.236  -0.542 H10 A1IS9 49 
A1IS9 H9  H23 H 0 1 N N N N N N -24.619 35.760 46.749 -3.324 0.530  1.212  H9  A1IS9 50 
A1IS9 H2  H24 H 0 1 N N N N N N -23.512 33.802 50.127 -6.638 -2.682 -1.577 H2  A1IS9 51 
A1IS9 H3  H25 H 0 1 N N N N N N -24.532 34.386 48.769 -6.981 -2.178 0.098  H3  A1IS9 52 
A1IS9 H1  H26 H 0 1 N N N N N N -25.603 35.040 50.822 -8.351 -0.802 -1.344 H1  A1IS9 53 
A1IS9 H   H27 H 0 1 N N N N N N -24.071 35.717 51.471 -6.972 -0.442 -2.408 H   A1IS9 54 
A1IS9 H8  H28 H 0 1 N N N N N N -26.441 37.426 51.415 -8.603 1.688  -1.237 H8  A1IS9 55 
# 
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 
A1IS9 C   C1  SING N N 1  
A1IS9 C1  O   SING N N 2  
A1IS9 O   C2  SING N N 3  
A1IS9 C3  C2  SING N N 4  
A1IS9 C3  C4  SING Y N 5  
A1IS9 C4  C5  DOUB Y N 6  
A1IS9 C5  C6  SING Y N 7  
A1IS9 C6  C7  DOUB Y N 8  
A1IS9 C7  C8  SING Y N 9  
A1IS9 C8  C3  DOUB Y N 10 
A1IS9 C   C8  SING N N 11 
A1IS9 C2  C9  SING N N 12 
A1IS9 C9  C10 SING N N 13 
A1IS9 C10 N   SING N N 14 
A1IS9 N   C11 SING N N 15 
A1IS9 C11 C12 SING N N 16 
A1IS9 C12 N1  SING N N 17 
A1IS9 C13 N1  SING N N 18 
A1IS9 C14 C13 SING N N 19 
A1IS9 N   C14 SING N N 20 
A1IS9 N1  C15 SING N N 21 
A1IS9 C15 C16 DOUB Y N 22 
A1IS9 C16 C17 SING Y N 23 
A1IS9 C17 C18 DOUB Y N 24 
A1IS9 C19 C18 SING Y N 25 
A1IS9 C20 C19 DOUB Y N 26 
A1IS9 C15 C20 SING Y N 27 
A1IS9 C18 S   SING N N 28 
A1IS9 O1  S   DOUB N N 29 
A1IS9 S   O2  DOUB N N 30 
A1IS9 N2  S   SING N N 31 
A1IS9 C4  H5  SING N N 32 
A1IS9 C2  H4  SING N N 33 
A1IS9 C6  H7  SING N N 34 
A1IS9 C5  H6  SING N N 35 
A1IS9 N2  H25 SING N N 36 
A1IS9 N2  H26 SING N N 37 
A1IS9 C17 H22 SING N N 38 
A1IS9 C16 H21 SING N N 39 
A1IS9 C19 H23 SING N N 40 
A1IS9 C20 H24 SING N N 41 
A1IS9 C12 H16 SING N N 42 
A1IS9 C12 H15 SING N N 43 
A1IS9 C11 H14 SING N N 44 
A1IS9 C11 H13 SING N N 45 
A1IS9 C13 H18 SING N N 46 
A1IS9 C13 H17 SING N N 47 
A1IS9 C14 H20 SING N N 48 
A1IS9 C14 H19 SING N N 49 
A1IS9 C10 H12 SING N N 50 
A1IS9 C10 H11 SING N N 51 
A1IS9 C9  H10 SING N N 52 
A1IS9 C9  H9  SING N N 53 
A1IS9 C1  H2  SING N N 54 
A1IS9 C1  H3  SING N N 55 
A1IS9 C   H1  SING N N 56 
A1IS9 C   H   SING N N 57 
A1IS9 C7  H8  SING N N 58 
# 
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 
A1IS9 InChI            InChI                1.06  "InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1" 
A1IS9 InChIKey         InChI                1.06  WNUQCGWXPNGORO-NRFANRHFSA-N                                                                                                                             
A1IS9 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[C@@H]3OCCc4ccccc34)CC2"                                                                                                 
A1IS9 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[CH]3OCCc4ccccc34)CC2"                                                                                                   
A1IS9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCO[C@H]2CCN3CCN(CC3)c4ccc(cc4)S(=O)(=O)N"                                                                                                  
A1IS9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCOC2CCN3CCN(CC3)c4ccc(cc4)S(=O)(=O)N"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IS9 
_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        "4-[4-[2-[(1~{S})-3,4-dihydro-1~{H}-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IS9 
_pdbx_chem_comp_synonyms.name         "4-[4-[2-[(1S})-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IS9 "Create component" 2024-10-29 PDBE 
A1IS9 "Modify name"      2025-02-26 PDBE 
A1IS9 "Initial release"  2025-09-03 RCSB 
# 
