data_A1BU9
# 
_chem_comp.id                                    A1BU9 
_chem_comp.name                                  "N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 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                     2025-01-28 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        479.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BU9 
_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        9N26 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BU9 N1   N1  N 0 1 N N N N N N 4.873 38.650 -0.536 -7.618  -0.803 1.237  N1   A1BU9 1  
A1BU9 N3   N2  N 0 1 Y N N N N N 6.734 53.112 0.697  8.580   1.286  0.529  N3   A1BU9 2  
A1BU9 C4   C1  C 0 1 Y N N N N N 7.268 38.182 2.207  -5.905  0.933  -1.550 C4   A1BU9 3  
A1BU9 C5   C2  C 0 1 Y N N N N N 6.495 37.908 1.093  -6.917  0.402  -0.761 C5   A1BU9 4  
A1BU9 C6   C3  C 0 1 N N N N N N 5.009 36.186 -0.343 -9.344  -0.938 -0.564 C6   A1BU9 5  
A1BU9 C7   C4  C 0 1 Y N N N N N 5.660 38.894 0.603  -6.617  -0.268 0.430  C7   A1BU9 6  
A1BU9 C8   C5  C 0 1 N N N N N N 4.598 37.449 -1.061 -8.846  -1.130 0.842  C8   A1BU9 7  
A1BU9 C10  C6  C 0 1 N N N N N N 6.087 44.124 2.111  -0.485  0.369  0.083  C10  A1BU9 8  
A1BU9 C13  C7  C 0 1 N N N N N N 6.670 47.957 1.670  3.585   1.389  0.587  C13  A1BU9 9  
A1BU9 C15  C8  C 0 1 Y N N N N N 6.469 50.283 0.508  5.926   1.477  -0.226 C15  A1BU9 10 
A1BU9 C17  C9  C 0 1 Y N N N N N 6.519 52.355 1.790  7.994   2.457  0.459  C17  A1BU9 11 
A1BU9 C20  C10 C 0 1 Y N N N N N 6.686 52.458 -2.952 7.860   -2.223 0.022  C20  A1BU9 12 
A1BU9 C21  C11 C 0 1 Y N N N N N 6.848 51.146 -3.154 6.517   -2.163 -0.364 C21  A1BU9 13 
A1BU9 C22  C12 C 0 1 N N N N N N 7.074 49.059 -4.458 6.583   -4.532 -0.548 C22  A1BU9 14 
A1BU9 C24  C13 C 0 1 Y N N N N N 6.707 51.067 -0.625 6.558   0.221  -0.149 C24  A1BU9 15 
A1BU9 O2   O1  O 0 1 N N N N N N 3.991 37.331 -2.110 -9.604  -1.607 1.660  O2   A1BU9 16 
A1BU9 S1   S1  S 0 1 N N N N N N 6.607 36.345 0.400  -8.603  0.565  -1.258 S1   A1BU9 17 
A1BU9 C3   C14 C 0 1 Y N N N N N 7.248 39.422 2.825  -4.589  0.805  -1.164 C3   A1BU9 18 
A1BU9 C9   C15 C 0 1 Y N N N N N 5.626 40.148 1.226  -5.293  -0.399 0.815  C9   A1BU9 19 
A1BU9 C2   C16 C 0 1 Y N N N N N 6.413 40.403 2.352  -4.275  0.136  0.022  C2   A1BU9 20 
A1BU9 C1   C17 C 0 1 N N N N N N 6.450 41.749 3.017  -2.866  -0.006 0.437  C1   A1BU9 21 
A1BU9 O1   O2  O 0 1 N N N N N N 6.803 41.910 4.209  -2.592  -0.587 1.469  O1   A1BU9 22 
A1BU9 N2   N3  N 0 1 N N N N N N 6.111 42.665 2.099  -1.884  0.509  -0.328 N2   A1BU9 23 
A1BU9 C25  C18 C 0 1 N N N N N N 5.668 44.786 3.391  -0.114  1.507  1.041  C25  A1BU9 24 
A1BU9 O5   O3  O 0 1 N N N N N N 6.178 46.125 3.170  1.285   1.434  1.330  O5   A1BU9 25 
A1BU9 C12  C19 C 0 1 N N N N N N 5.676 46.838 2.018  2.118   1.506  0.170  C12  A1BU9 26 
A1BU9 O3   O4  O 0 1 N N N N N N 5.464 46.051 0.837  1.789   0.438  -0.721 O3   A1BU9 27 
A1BU9 C11  C20 C 0 1 N N N N N N 5.140 44.659 1.033  0.423   0.443  -1.149 C11  A1BU9 28 
A1BU9 C14  C21 C 0 1 N N N N N N 6.321 48.755 0.397  4.481   1.592  -0.637 C14  A1BU9 29 
A1BU9 C23  C22 C 0 1 Y N N N N N 6.770 50.411 -1.995 5.869   -0.964 -0.450 C23  A1BU9 30 
A1BU9 O4   O5  O 0 1 N N N N N N 6.998 50.494 -4.452 5.850   -3.310 -0.657 O4   A1BU9 31 
A1BU9 C19  C23 C 0 1 Y N N N N N 7.091 53.007 -1.640 8.554   -1.093 0.320  C19  A1BU9 32 
A1BU9 C18  C24 C 0 1 Y N N N N N 6.798 52.469 -0.490 7.919   0.160  0.242  C18  A1BU9 33 
A1BU9 C16  C25 C 0 1 Y N N N N N 6.375 50.958 1.719  6.659   2.587  0.082  C16  A1BU9 34 
A1BU9 H1   H1  H 0 1 N N N N N N 4.482 39.447 -0.997 -7.399  -0.955 2.170  H1   A1BU9 35 
A1BU9 H4   H2  H 0 1 N N N N N N 7.905 37.407 2.607  -6.150  1.449  -2.467 H4   A1BU9 36 
A1BU9 H62  H3  H 0 1 N N N N N N 5.033 35.357 -1.066 -9.054  -1.794 -1.173 H62  A1BU9 37 
A1BU9 H61  H4  H 0 1 N N N N N N 4.271 35.966 0.443  -10.430 -0.847 -0.557 H61  A1BU9 38 
A1BU9 H10  H5  H 0 1 N N N N N N 7.097 44.484 1.865  -0.346  -0.591 0.582  H10  A1BU9 39 
A1BU9 H131 H6  H 0 0 N N N N N N 6.705 48.659 2.516  3.812   2.150  1.334  H131 A1BU9 40 
A1BU9 H132 H7  H 0 0 N N N N N N 7.662 47.503 1.529  3.765   0.401  1.009  H132 A1BU9 41 
A1BU9 H17  H8  H 0 1 N N N N N N 6.455 52.837 2.754  8.562   3.343  0.699  H17  A1BU9 42 
A1BU9 H6   H9  H 0 1 N N N N N N 6.274 53.095 -3.721 8.353   -3.182 0.083  H6   A1BU9 43 
A1BU9 H222 H10 H 0 0 N N N N N N 7.185 48.701 -5.492 7.434   -4.507 -1.228 H222 A1BU9 44 
A1BU9 H221 H11 H 0 0 N N N N N N 7.941 48.735 -3.863 6.938   -4.653 0.475  H221 A1BU9 45 
A1BU9 H223 H12 H 0 0 N N N N N N 6.154 48.641 -4.023 5.934   -5.369 -0.809 H223 A1BU9 46 
A1BU9 H3   H13 H 0 1 N N N N N N 7.886 39.615 3.675  -3.802  1.219  -1.778 H3   A1BU9 47 
A1BU9 H9   H14 H 0 1 N N N N N N 4.986 40.924 0.833  -5.047  -0.915 1.732  H9   A1BU9 48 
A1BU9 H2   H15 H 0 1 N N N N N N 5.815 42.268 1.230  -2.102  0.973  -1.152 H2   A1BU9 49 
A1BU9 H251 H16 H 0 0 N N N N N N 4.575 44.782 3.512  -0.341  2.465  0.573  H251 A1BU9 50 
A1BU9 H252 H17 H 0 0 N N N N N N 6.136 44.312 4.266  -0.685  1.407  1.964  H252 A1BU9 51 
A1BU9 H12  H18 H 0 1 N N N N N N 4.726 47.319 2.294  1.958   2.460  -0.333 H12  A1BU9 52 
A1BU9 H112 H19 H 0 0 N N N N N N 5.283 44.103 0.095  0.239   -0.418 -1.791 H112 A1BU9 53 
A1BU9 H111 H20 H 0 0 N N N N N N 4.096 44.558 1.364  0.217   1.361  -1.699 H111 A1BU9 54 
A1BU9 H141 H21 H 0 0 N N N N N N 6.982 48.409 -0.411 4.254   0.831  -1.383 H141 A1BU9 55 
A1BU9 H142 H22 H 0 0 N N N N N N 5.276 48.534 0.135  4.301   2.580  -1.059 H142 A1BU9 56 
A1BU9 H23  H23 H 0 1 N N N N N N 6.753 49.333 -2.060 4.831   -0.927 -0.749 H23  A1BU9 57 
A1BU9 H7   H24 H 0 1 N N N N N N 7.671 53.918 -1.635 9.591   -1.157 0.617  H7   A1BU9 58 
A1BU9 H16  H25 H 0 1 N N N N N N 6.188 50.399 2.624  6.205   3.566  0.032  H16  A1BU9 59 
# 
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 
A1BU9 O1  C1   DOUB N N 1  
A1BU9 C1  C2   SING N N 2  
A1BU9 N2  C1   SING N N 3  
A1BU9 C2  C3   DOUB Y N 4  
A1BU9 C2  C9   SING Y N 5  
A1BU9 C3  C4   SING Y N 6  
A1BU9 C4  C5   DOUB Y N 7  
A1BU9 C5  S1   SING N N 8  
A1BU9 C5  C7   SING Y N 9  
A1BU9 S1  C6   SING N N 10 
A1BU9 C6  C8   SING N N 11 
A1BU9 C7  N1   SING N N 12 
A1BU9 C9  C7   DOUB Y N 13 
A1BU9 N1  C8   SING N N 14 
A1BU9 C8  O2   DOUB N N 15 
A1BU9 C10 N2   SING N N 16 
A1BU9 C10 C11  SING N N 17 
A1BU9 C25 C10  SING N N 18 
A1BU9 C11 O3   SING N N 19 
A1BU9 O3  C12  SING N N 20 
A1BU9 C13 C12  SING N N 21 
A1BU9 C12 O5   SING N N 22 
A1BU9 C14 C13  SING N N 23 
A1BU9 C15 C14  SING N N 24 
A1BU9 C15 C16  DOUB Y N 25 
A1BU9 C24 C15  SING Y N 26 
A1BU9 C16 C17  SING Y N 27 
A1BU9 C17 N3   DOUB Y N 28 
A1BU9 N3  C18  SING Y N 29 
A1BU9 C18 C19  SING Y N 30 
A1BU9 C18 C24  DOUB Y N 31 
A1BU9 C19 C20  DOUB Y N 32 
A1BU9 C20 C21  SING Y N 33 
A1BU9 O4  C21  SING N N 34 
A1BU9 C21 C23  DOUB Y N 35 
A1BU9 C22 O4   SING N N 36 
A1BU9 C23 C24  SING Y N 37 
A1BU9 O5  C25  SING N N 38 
A1BU9 N1  H1   SING N N 39 
A1BU9 C4  H4   SING N N 40 
A1BU9 C6  H62  SING N N 41 
A1BU9 C6  H61  SING N N 42 
A1BU9 C10 H10  SING N N 43 
A1BU9 C13 H131 SING N N 44 
A1BU9 C13 H132 SING N N 45 
A1BU9 C17 H17  SING N N 46 
A1BU9 C20 H6   SING N N 47 
A1BU9 C22 H222 SING N N 48 
A1BU9 C22 H221 SING N N 49 
A1BU9 C22 H223 SING N N 50 
A1BU9 C3  H3   SING N N 51 
A1BU9 C9  H9   SING N N 52 
A1BU9 N2  H2   SING N N 53 
A1BU9 C25 H251 SING N N 54 
A1BU9 C25 H252 SING N N 55 
A1BU9 C12 H12  SING N N 56 
A1BU9 C11 H112 SING N N 57 
A1BU9 C11 H111 SING N N 58 
A1BU9 C14 H141 SING N N 59 
A1BU9 C14 H142 SING N N 60 
A1BU9 C23 H23  SING N N 61 
A1BU9 C19 H7   SING N N 62 
A1BU9 C16 H16  SING N N 63 
# 
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 
A1BU9 SMILES           ACDLabs              14.52   "COc1cc2c(cc1)nccc2CCC1OCC(CO1)NC(=O)c1ccc2SCC(=O)Nc2c1"                                                                                                                                           
A1BU9 InChI            InChI                1.06    "InChI=1S/C25H25N3O5S/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-32-12-17(13-33-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-34-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)/t17-,24?" 
A1BU9 InChIKey         InChI                1.06    RXPOVSSVBGRCOL-MQPWLDEHSA-N                                                                                                                                                                        
A1BU9 SMILES_CANONICAL CACTVS               3.385   "COc1ccc2nccc(CC[C@@H]3OC[C@H](CO3)NC(=O)c4ccc5SCC(=O)Nc5c4)c2c1"                                                                                                                                  
A1BU9 SMILES           CACTVS               3.385   "COc1ccc2nccc(CC[CH]3OC[CH](CO3)NC(=O)c4ccc5SCC(=O)Nc5c4)c2c1"                                                                                                                                     
A1BU9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CS5"                                                                                                                                       
A1BU9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CS5"                                                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BU9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide" 
A1BU9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-3-oxidanylidene-4~{H}-1,4-benzothiazine-6-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 
A1BU9 "Create component" 2025-01-28 RCSB 
A1BU9 "Initial release"  2025-04-09 RCSB 
# 
