data_S9W
# 
_chem_comp.id                                    S9W 
_chem_comp.name                                  "~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 Br N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-11-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        500.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S9W 
_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        7AYR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
S9W C10 C1  C  0 1 N N N N N N 82.145 80.515 -1.333 5.388  0.542  -0.446 C10 S9W 1  
S9W C15 C2  C  0 1 Y N N N N N 82.845 77.469 -5.371 2.566  -3.526 0.077  C15 S9W 2  
S9W C14 C3  C  0 1 Y N N N N N 82.114 77.204 -4.224 2.371  -2.386 -0.682 C14 S9W 3  
S9W C13 C4  C  0 1 Y N N N N N 82.002 78.180 -3.232 3.395  -1.473 -0.834 C13 S9W 4  
S9W C12 C5  C  0 1 Y N N N N N 82.654 79.418 -3.414 4.622  -1.699 -0.223 C12 S9W 5  
S9W C8  C6  C  0 1 N N N N N N 82.240 81.555 0.917  7.359  1.289  -1.718 C8  S9W 6  
S9W C2  C7  C  0 1 N N N N N N 82.009 81.824 -0.580 6.512  1.545  -0.498 C2  S9W 7  
S9W C3  C8  C  0 1 N N N N N N 82.908 82.948 -1.133 5.933  2.961  -0.564 C3  S9W 8  
S9W C4  C9  C  0 1 N N N N N N 82.565 84.260 -0.453 5.137  3.239  0.714  C4  S9W 9  
S9W C6  C10 C  0 1 N N N N N N 80.254 83.617 -0.201 6.524  1.749  1.990  C6  S9W 10 
S9W C7  C11 C  0 1 N N N N N N 80.589 82.282 -0.841 7.374  1.413  0.761  C7  S9W 11 
S9W O5  O1  O  0 1 N N N N N N 81.187 84.610 -0.577 5.988  3.071  1.850  O5  S9W 12 
S9W O9  O2  O  0 1 N N N N N N 81.340 81.402 1.752  7.079  0.386  -2.469 O9  S9W 13 
S9W N11 N1  N  0 1 N N N N N N 82.688 80.465 -2.533 5.662  -0.775 -0.375 N11 S9W 14 
S9W C16 C12 C  0 1 Y N N N N N 83.488 78.693 -5.565 3.784  -3.752 0.690  C16 S9W 15 
S9W C17 C13 C  0 1 Y N N N N N 83.393 79.656 -4.590 4.815  -2.845 0.538  C17 S9W 16 
S9W C18 C14 C  0 1 N N N N N N 81.426 75.862 -4.125 1.040  -2.141 -1.344 C18 S9W 17 
S9W N19 N2  N  0 1 N N N N N N 82.069 74.923 -3.201 0.171  -1.386 -0.432 N19 S9W 18 
S9W C20 C15 C  0 1 N N N N N N 83.355 74.493 -3.764 -0.173 -2.187 0.752  C20 S9W 19 
S9W C21 C16 C  0 1 N N N N N N 83.857 73.174 -3.148 -1.011 -1.339 1.712  C21 S9W 20 
S9W N22 N3  N  0 1 N N N N N N 82.850 72.084 -3.078 -2.224 -0.877 1.022  N22 S9W 21 
S9W C23 C17 C  0 1 N N N N N N 81.761 72.639 -2.262 -1.880 -0.076 -0.162 C23 S9W 22 
S9W C24 C18 C  0 1 N N N N N N 81.139 73.784 -3.051 -1.042 -0.924 -1.122 C24 S9W 23 
S9W C25 C19 C  0 1 N N N N N N 83.379 70.859 -2.408 -3.093 -0.121 1.934  C25 S9W 24 
S9W C26 C20 C  0 1 Y N N N N N 84.548 70.242 -3.144 -4.424 0.123  1.272  C26 S9W 25 
S9W C27 C21 C  0 1 Y N N N N N 84.488 70.342 -4.516 -4.617 1.260  0.509  C27 S9W 26 
S9W C28 C22 C  0 1 Y N N N N N 85.529 69.837 -5.272 -5.837 1.482  -0.103 C28 S9W 27 
S9W C29 C23 C  0 1 Y N N N N N 86.631 69.211 -4.691 -6.863 0.567  0.048  C29 S9W 28 
S9W C30 C24 C  0 1 Y N N N N N 86.710 69.081 -3.288 -6.669 -0.570 0.811  C30 S9W 29 
S9W C31 C25 C  0 1 Y N N N N N 85.652 69.619 -2.519 -5.450 -0.791 1.423  C31 S9W 30 
S9W BR1 BR1 BR 0 0 N N N N N N 87.900 68.610 -5.976 -8.532 0.872  -0.789 BR1 S9W 31 
S9W O33 O3  O  0 1 N N N N N N 81.685 79.550 -0.843 4.236  0.922  -0.463 O33 S9W 32 
S9W H1  H1  H  0 1 N N N N N N 82.919 76.709 -6.135 1.763  -4.239 0.194  H1  S9W 33 
S9W H2  H2  H  0 1 N N N N N N 81.425 77.990 -2.339 3.243  -0.583 -1.426 H2  S9W 34 
S9W H3  H3  H  0 1 N N N N N N 83.261 81.495 1.264  8.216  1.914  -1.920 H3  S9W 35 
S9W H4  H4  H  0 1 N N N N N N 83.962 82.701 -0.940 6.745  3.683  -0.651 H4  S9W 36 
S9W H5  H5  H  0 1 N N N N N N 82.747 83.045 -2.217 5.274  3.046  -1.428 H5  S9W 37 
S9W H6  H6  H  0 1 N N N N N N 82.810 84.175 0.616  4.759  4.261  0.692  H6  S9W 38 
S9W H7  H7  H  0 1 N N N N N N 83.171 85.058 -0.906 4.301  2.543  0.780  H7  S9W 39 
S9W H8  H8  H  0 1 N N N N N N 79.249 83.928 -0.523 5.706  1.033  2.072  H8  S9W 40 
S9W H9  H9  H  0 1 N N N N N N 80.270 83.505 0.893  7.143  1.699  2.885  H9  S9W 41 
S9W H10 H10 H  0 1 N N N N N N 80.447 82.372 -1.928 7.745  0.392  0.844  H10 S9W 42 
S9W H11 H11 H  0 1 N N N N N N 79.900 81.523 -0.443 8.215  2.104  0.701  H11 S9W 43 
S9W H12 H12 H  0 1 N N N N N N 83.179 81.283 -2.833 6.581  -1.083 -0.428 H12 S9W 44 
S9W H13 H13 H  0 1 N N N N N N 84.051 78.880 -6.467 3.934  -4.643 1.282  H13 S9W 45 
S9W H14 H14 H  0 1 N N N N N N 83.890 80.605 -4.726 5.766  -3.022 1.017  H14 S9W 46 
S9W H15 H15 H  0 1 N N N N N N 80.393 76.028 -3.785 1.189  -1.570 -2.260 H15 S9W 47 
S9W H16 H16 H  0 1 N N N N N N 81.413 75.406 -5.126 0.572  -3.096 -1.584 H16 S9W 48 
S9W H18 H18 H  0 1 N N N N N N 83.236 74.353 -4.849 -0.746 -3.062 0.445  H18 S9W 49 
S9W H19 H19 H  0 1 N N N N N N 84.103 75.277 -3.575 0.741  -2.507 1.252  H19 S9W 50 
S9W H20 H20 H  0 1 N N N N N N 84.704 72.817 -3.753 -1.292 -1.940 2.577  H20 S9W 51 
S9W H21 H21 H  0 1 N N N N N N 84.201 73.386 -2.125 -0.429 -0.478 2.040  H21 S9W 52 
S9W H23 H23 H  0 1 N N N N N N 81.006 71.864 -2.066 -2.794 0.244  -0.662 H23 S9W 53 
S9W H24 H24 H  0 1 N N N N N N 82.159 73.013 -1.307 -1.308 0.799  0.145  H24 S9W 54 
S9W H25 H25 H  0 1 N N N N N N 80.237 74.129 -2.525 -0.761 -0.323 -1.987 H25 S9W 55 
S9W H26 H26 H  0 1 N N N N N N 80.862 73.417 -4.051 -1.624 -1.785 -1.450 H26 S9W 56 
S9W H27 H27 H  0 1 N N N N N N 82.571 70.115 -2.348 -3.242 -0.693 2.850  H27 S9W 57 
S9W H28 H28 H  0 1 N N N N N N 83.706 71.128 -1.393 -2.625 0.834  2.174  H28 S9W 58 
S9W H29 H29 H  0 1 N N N N N N 83.640 70.808 -4.995 -3.816 1.974  0.391  H29 S9W 59 
S9W H30 H30 H  0 1 N N N N N N 85.487 69.930 -6.347 -5.988 2.370  -0.699 H30 S9W 60 
S9W H31 H31 H  0 1 N N N N N N 87.548 68.588 -2.818 -7.470 -1.284 0.929  H31 S9W 61 
S9W H32 H32 H  0 1 N N N N N N 85.688 69.553 -1.442 -5.297 -1.681 2.015  H32 S9W 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 
S9W BR1 C29 SING N N 1  
S9W C16 C15 DOUB Y N 2  
S9W C16 C17 SING Y N 3  
S9W C15 C14 SING Y N 4  
S9W C28 C29 DOUB Y N 5  
S9W C28 C27 SING Y N 6  
S9W C29 C30 SING Y N 7  
S9W C17 C12 DOUB Y N 8  
S9W C27 C26 DOUB Y N 9  
S9W C14 C18 SING N N 10 
S9W C14 C13 DOUB Y N 11 
S9W C18 N19 SING N N 12 
S9W C20 N19 SING N N 13 
S9W C20 C21 SING N N 14 
S9W C12 C13 SING Y N 15 
S9W C12 N11 SING N N 16 
S9W C30 C31 DOUB Y N 17 
S9W N19 C24 SING N N 18 
S9W C21 N22 SING N N 19 
S9W C26 C31 SING Y N 20 
S9W C26 C25 SING N N 21 
S9W N22 C25 SING N N 22 
S9W N22 C23 SING N N 23 
S9W C24 C23 SING N N 24 
S9W N11 C10 SING N N 25 
S9W C10 O33 DOUB N N 26 
S9W C10 C2  SING N N 27 
S9W C3  C2  SING N N 28 
S9W C3  C4  SING N N 29 
S9W C7  C2  SING N N 30 
S9W C7  C6  SING N N 31 
S9W C2  C8  SING N N 32 
S9W O5  C4  SING N N 33 
S9W O5  C6  SING N N 34 
S9W C8  O9  DOUB N N 35 
S9W C15 H1  SING N N 36 
S9W C13 H2  SING N N 37 
S9W C8  H3  SING N N 38 
S9W C3  H4  SING N N 39 
S9W C3  H5  SING N N 40 
S9W C4  H6  SING N N 41 
S9W C4  H7  SING N N 42 
S9W C6  H8  SING N N 43 
S9W C6  H9  SING N N 44 
S9W C7  H10 SING N N 45 
S9W C7  H11 SING N N 46 
S9W N11 H12 SING N N 47 
S9W C16 H13 SING N N 48 
S9W C17 H14 SING N N 49 
S9W C18 H15 SING N N 50 
S9W C18 H16 SING N N 51 
S9W C20 H18 SING N N 52 
S9W C20 H19 SING N N 53 
S9W C21 H20 SING N N 54 
S9W C21 H21 SING N N 55 
S9W C23 H23 SING N N 56 
S9W C23 H24 SING N N 57 
S9W C24 H25 SING N N 58 
S9W C24 H26 SING N N 59 
S9W C25 H27 SING N N 60 
S9W C25 H28 SING N N 61 
S9W C27 H29 SING N N 62 
S9W C28 H30 SING N N 63 
S9W C30 H31 SING N N 64 
S9W C31 H32 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 
S9W InChI            InChI                1.03  "InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31)" 
S9W InChIKey         InChI                1.03  PPXXFRMHSKGYSK-UHFFFAOYSA-N                                                                                                                                    
S9W SMILES_CANONICAL CACTVS               3.385 "Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1"                                                                                                        
S9W SMILES           CACTVS               3.385 "Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1"                                                                                                        
S9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br"                                                                                                      
S9W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           S9W 
_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        "~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-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 
S9W "Create component" 2020-11-13 PDBE 
S9W "Initial release"  2021-06-30 RCSB 
S9W "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            S9W 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
