data_A1BIW
# 
_chem_comp.id                                    A1BIW 
_chem_comp.name                                  "N-[(5R)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda~6~-benzothiepin-5-yl]-2-hydroxyquinoxaline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        383.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIW 
_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        9EJP 
_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 
A1BIW C4  C1  C 0 1 Y N N N N N -21.055 -27.245 -21.271 -3.126 0.774  0.507  C4  A1BIW 1  
A1BIW C5  C2  C 0 1 Y N N N N N -21.469 -25.938 -21.521 -3.865 1.920  0.757  C5  A1BIW 2  
A1BIW C6  C3  C 0 1 Y N N N N N -22.424 -25.320 -20.730 -4.462 2.592  -0.293 C6  A1BIW 3  
A1BIW C7  C4  C 0 1 Y N N N N N -22.984 -25.993 -19.664 -4.327 2.128  -1.587 C7  A1BIW 4  
A1BIW C8  C5  C 0 1 Y N N N N N -22.597 -27.293 -19.383 -3.587 0.984  -1.835 C8  A1BIW 5  
A1BIW C15 C6  C 0 1 N N N N N N -18.570 -26.225 -23.243 -0.195 0.615  1.092  C15 A1BIW 6  
A1BIW C17 C7  C 0 1 Y N N N N N -19.051 -25.498 -25.583 1.535  -1.129 0.652  C17 A1BIW 7  
A1BIW C20 C8  C 0 1 Y N N N N N -17.386 -23.278 -25.359 3.450  0.844  0.182  C20 A1BIW 8  
A1BIW C21 C9  C 0 1 Y N N N N N -17.519 -24.181 -24.279 2.135  1.214  0.503  C21 A1BIW 9  
A1BIW C24 C10 C 0 1 Y N N N N N -17.218 -21.585 -27.425 5.946  0.044  -0.436 C24 A1BIW 10 
A1BIW C1  C11 C 0 1 N N N N N N -20.400 -30.441 -22.145 -2.779 -2.417 1.225  C1  A1BIW 11 
A1BIW C2  C12 C 0 1 N N N N N N -20.603 -29.148 -22.933 -3.311 -1.214 1.974  C2  A1BIW 12 
A1BIW C3  C13 C 0 1 N N R N N N -20.071 -27.892 -22.239 -2.491 0.043  1.672  C3  A1BIW 13 
A1BIW C9  C14 C 0 1 Y N N N N N -21.636 -27.902 -20.181 -2.993 0.324  -0.779 C9  A1BIW 14 
A1BIW S10 S1  S 0 1 N N N N N N -21.005 -29.457 -19.650 -2.030 -1.139 -1.074 S10 A1BIW 15 
A1BIW C11 C15 C 0 1 N N N N N N -21.327 -30.615 -20.959 -3.026 -2.435 -0.269 C11 A1BIW 16 
A1BIW O12 O1  O 0 1 N N N N N N -19.586 -29.298 -19.526 -2.042 -1.297 -2.486 O12 A1BIW 17 
A1BIW O13 O2  O 0 1 N N N N N N -21.741 -29.899 -18.493 -0.818 -0.919 -0.366 O13 A1BIW 18 
A1BIW N14 N1  N 0 1 N N N N N N -19.692 -26.954 -23.288 -1.120 -0.338 1.325  N14 A1BIW 19 
A1BIW C16 C16 C 0 1 Y N N N N N -18.345 -25.278 -24.388 1.189  0.231  0.742  C16 A1BIW 20 
A1BIW C18 C17 C 0 1 Y N N N N N -18.937 -24.638 -26.635 2.800  -1.505 0.338  C18 A1BIW 21 
A1BIW C19 C18 C 0 1 Y N N N N N -18.101 -23.508 -26.548 3.786  -0.531 0.096  C19 A1BIW 22 
A1BIW N22 N2  N 0 1 Y N N N N N -16.581 -22.181 -25.219 4.386  1.772  -0.054 N22 A1BIW 23 
A1BIW C23 C19 C 0 1 Y N N N N N -16.508 -21.359 -26.245 5.609  1.405  -0.350 C23 A1BIW 24 
A1BIW N25 N3  N 0 1 Y N N N N N -18.016 -22.646 -27.606 5.038  -0.886 -0.214 N25 A1BIW 25 
A1BIW O26 O3  O 0 1 N N N N N N -17.154 -20.692 -28.393 7.216  -0.316 -0.743 O26 A1BIW 26 
A1BIW O27 O4  O 0 1 N N N N N N -17.763 -26.328 -22.327 -0.499 1.789  1.170  O27 A1BIW 27 
A1BIW H1  H1  H 0 1 N N N N N N -21.036 -25.396 -22.349 -3.973 2.286  1.768  H1  A1BIW 28 
A1BIW H2  H2  H 0 1 N N N N N N -22.731 -24.308 -20.949 -5.038 3.485  -0.100 H2  A1BIW 29 
A1BIW H3  H3  H 0 1 N N N N N N -23.725 -25.506 -19.048 -4.798 2.655  -2.404 H3  A1BIW 30 
A1BIW H4  H4  H 0 1 N N N N N N -23.037 -27.827 -18.554 -3.476 0.612  -2.843 H4  A1BIW 31 
A1BIW H5  H5  H 0 1 N N N N N N -19.694 -26.362 -25.669 0.785  -1.883 0.841  H5  A1BIW 32 
A1BIW H6  H6  H 0 1 N N N N N N -16.971 -24.010 -23.365 1.863  2.257  0.563  H6  A1BIW 33 
A1BIW H7  H7  H 0 1 N N N N N N -20.558 -31.287 -22.830 -1.703 -2.472 1.392  H7  A1BIW 34 
A1BIW H8  H8  H 0 1 N N N N N N -19.364 -30.457 -21.775 -3.233 -3.309 1.655  H8  A1BIW 35 
A1BIW H9  H9  H 0 1 N N N N N N -21.682 -29.015 -23.104 -4.347 -1.042 1.682  H9  A1BIW 36 
A1BIW H10 H10 H 0 1 N N N N N N -20.088 -29.250 -23.900 -3.272 -1.416 3.044  H10 A1BIW 37 
A1BIW H11 H11 H 0 1 N N N N N N -19.172 -28.174 -21.672 -2.482 0.691  2.548  H11 A1BIW 38 
A1BIW H12 H12 H 0 1 N N N N N N -22.363 -30.478 -21.301 -2.746 -3.409 -0.671 H12 A1BIW 39 
A1BIW H13 H13 H 0 1 N N N N N N -21.203 -31.634 -20.564 -4.083 -2.254 -0.464 H13 A1BIW 40 
A1BIW H14 H14 H 0 1 N N N N N N -20.297 -26.850 -24.077 -0.877 -1.275 1.262  H14 A1BIW 41 
A1BIW H15 H15 H 0 1 N N N N N N -19.492 -24.825 -27.542 3.051  -2.553 0.274  H15 A1BIW 42 
A1BIW H16 H16 H 0 1 N N N N N N -15.880 -20.484 -26.171 6.364  2.156  -0.534 H16 A1BIW 43 
A1BIW H17 H17 H 0 1 N N N N N N -17.719 -20.959 -29.109 7.791  -0.424 0.027  H17 A1BIW 44 
# 
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 
A1BIW O26 C24 SING N N 1  
A1BIW N25 C24 SING Y N 2  
A1BIW N25 C19 DOUB Y N 3  
A1BIW C24 C23 DOUB Y N 4  
A1BIW C18 C19 SING Y N 5  
A1BIW C18 C17 DOUB Y N 6  
A1BIW C19 C20 SING Y N 7  
A1BIW C23 N22 SING Y N 8  
A1BIW C17 C16 SING Y N 9  
A1BIW C20 N22 DOUB Y N 10 
A1BIW C20 C21 SING Y N 11 
A1BIW C16 C21 DOUB Y N 12 
A1BIW C16 C15 SING N N 13 
A1BIW N14 C15 SING N N 14 
A1BIW N14 C3  SING N N 15 
A1BIW C15 O27 DOUB N N 16 
A1BIW C2  C3  SING N N 17 
A1BIW C2  C1  SING N N 18 
A1BIW C3  C4  SING N N 19 
A1BIW C1  C11 SING N N 20 
A1BIW C5  C4  DOUB Y N 21 
A1BIW C5  C6  SING Y N 22 
A1BIW C4  C9  SING Y N 23 
A1BIW C11 S10 SING N N 24 
A1BIW C6  C7  DOUB Y N 25 
A1BIW C9  S10 SING N N 26 
A1BIW C9  C8  DOUB Y N 27 
A1BIW C7  C8  SING Y N 28 
A1BIW S10 O12 DOUB N N 29 
A1BIW S10 O13 DOUB N N 30 
A1BIW C5  H1  SING N N 31 
A1BIW C6  H2  SING N N 32 
A1BIW C7  H3  SING N N 33 
A1BIW C8  H4  SING N N 34 
A1BIW C17 H5  SING N N 35 
A1BIW C21 H6  SING N N 36 
A1BIW C1  H7  SING N N 37 
A1BIW C1  H8  SING N N 38 
A1BIW C2  H9  SING N N 39 
A1BIW C2  H10 SING N N 40 
A1BIW C3  H11 SING N N 41 
A1BIW C11 H12 SING N N 42 
A1BIW C11 H13 SING N N 43 
A1BIW N14 H14 SING N N 44 
A1BIW C18 H15 SING N N 45 
A1BIW C23 H16 SING N N 46 
A1BIW O26 H17 SING N N 47 
# 
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 
A1BIW SMILES           ACDLabs              14.52   "Oc1cnc2cc(ccc2n1)C(=O)NC1CCCS(=O)(=O)c2ccccc21"                                                                                                                       
A1BIW InChI            InChI                1.06    "InChI=1S/C19H17N3O4S/c23-18-11-20-16-10-12(7-8-15(16)21-18)19(24)22-14-5-3-9-27(25,26)17-6-2-1-4-13(14)17/h1-2,4,6-8,10-11,14H,3,5,9H2,(H,21,23)(H,22,24)/t14-/m1/s1" 
A1BIW InChIKey         InChI                1.06    DYZHGISSMYNBJE-CQSZACIVSA-N                                                                                                                                            
A1BIW SMILES_CANONICAL CACTVS               3.385   "Oc1cnc2cc(ccc2n1)C(=O)N[C@@H]3CCC[S](=O)(=O)c4ccccc34"                                                                                                                
A1BIW SMILES           CACTVS               3.385   "Oc1cnc2cc(ccc2n1)C(=O)N[CH]3CCC[S](=O)(=O)c4ccccc34"                                                                                                                  
A1BIW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[C@@H](CCCS2(=O)=O)NC(=O)c3ccc4c(c3)ncc(n4)O"                                                                                                              
A1BIW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(CCCS2(=O)=O)NC(=O)c3ccc4c(c3)ncc(n4)O"                                                                                                                   
# 
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 
A1BIW "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(5R)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda~6~-benzothiepin-5-yl]-2-hydroxyquinoxaline-6-carboxamide"                
A1BIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(5~{R})-1,1-bis(oxidanylidene)-2,3,4,5-tetrahydro-1$l^{6}-benzothiepin-5-yl]-2-oxidanyl-quinoxaline-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 
A1BIW "Create component" 2024-12-02 RCSB 
A1BIW "Initial release"  2025-02-26 RCSB 
# 
