data_A1BWO
# 
_chem_comp.id                                    A1BWO 
_chem_comp.name                                  "methyl ({(5S)-3-[4-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 F2 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-12 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        419.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWO 
_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        9N5T 
_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 
A1BWO C01 C1  C 0 1 N N N N N N 285.977 258.307 238.750 9.609  0.880  -1.297 C01 A1BWO 1  
A1BWO C03 C2  C 0 1 N N N N N N 287.276 259.617 237.170 7.380  0.783  -0.447 C03 A1BWO 2  
A1BWO C06 C3  C 0 1 N N N N N N 288.595 261.024 235.486 5.073  0.835  0.332  C06 A1BWO 3  
A1BWO C07 C4  C 0 1 N N S N N N 289.616 262.052 236.137 4.149  -0.008 1.214  C07 A1BWO 4  
A1BWO C08 C5  C 0 1 N N N N N N 289.030 262.688 237.436 2.721  0.572  1.210  C08 A1BWO 5  
A1BWO C10 C6  C 0 1 Y N N N N N 289.267 262.296 239.965 0.519  -0.465 0.435  C10 A1BWO 6  
A1BWO C11 C7  C 0 1 Y N N N N N 288.806 263.549 240.423 -0.138 -1.561 -0.109 C11 A1BWO 7  
A1BWO C12 C8  C 0 1 Y N N N N N 288.382 263.753 241.771 -1.505 -1.517 -0.311 C12 A1BWO 8  
A1BWO C14 C9  C 0 1 Y N N N N N 288.393 262.713 242.768 -2.222 -0.377 0.031  C14 A1BWO 9  
A1BWO C16 C10 C 0 1 N N N N N N 286.555 263.375 244.526 -4.319 -0.115 1.089  C16 A1BWO 10 
A1BWO C17 C11 C 0 1 N N N N N N 286.486 264.082 245.909 -5.796 -0.484 0.926  C17 A1BWO 11 
A1BWO C21 C12 C 0 1 N N N N N N 288.172 262.092 246.552 -5.379 0.413  -1.700 C21 A1BWO 12 
A1BWO C22 C13 C 0 1 N N N N N N 288.883 262.732 245.340 -3.957 0.664  -1.190 C22 A1BWO 13 
A1BWO C23 C14 C 0 1 Y N N N N N 288.868 261.473 242.253 -1.563 0.720  0.575  C23 A1BWO 14 
A1BWO C25 C15 C 0 1 Y N N N N N 289.289 261.257 240.911 -0.196 0.674  0.776  C25 A1BWO 15 
A1BWO C26 C16 C 0 1 N N N N N N 290.754 261.325 238.045 2.701  -1.553 0.361  C26 A1BWO 16 
A1BWO F13 F1  F 0 1 N N N N N N 287.974 264.941 242.101 -2.144 -2.583 -0.841 F13 A1BWO 17 
A1BWO F24 F2  F 0 1 N N N N N N 288.908 260.470 243.086 -2.259 1.829  0.907  F24 A1BWO 18 
A1BWO N05 N1  N 0 1 N N N N N N 288.360 259.781 236.272 6.397  0.212  0.276  N05 A1BWO 19 
A1BWO N09 N2  N 0 1 N N N N N N 289.695 262.095 238.592 1.905  -0.512 0.644  N09 A1BWO 20 
A1BWO N15 N3  N 0 1 N N N N N N 287.961 262.927 244.153 -3.608 -0.331 -0.174 N15 A1BWO 21 
A1BWO O02 O1  O 0 1 N N N N N N 287.103 258.420 237.863 8.598  0.210  -0.498 O02 A1BWO 22 
A1BWO O04 O2  O 0 1 N N N N N N 286.469 260.508 237.366 7.168  1.814  -1.054 O04 A1BWO 23 
A1BWO O19 O3  O 0 1 N N N N N N 285.831 262.217 247.537 -6.455 1.956  0.155  O19 A1BWO 24 
A1BWO O20 O4  O 0 1 N N N N N N 287.486 263.876 248.271 -7.802 0.089  -0.696 O20 A1BWO 25 
A1BWO O27 O5  O 0 1 N N N N N N 291.578 260.657 238.617 2.290  -2.590 -0.120 O27 A1BWO 26 
A1BWO O28 O6  O 0 1 N N N N N N 290.769 261.416 236.653 3.989  -1.344 0.656  O28 A1BWO 27 
A1BWO S18 S1  S 0 1 N N N N N N 286.929 263.066 247.238 -6.539 0.617  -0.315 S18 A1BWO 28 
A1BWO H1  H1  H 0 1 N N N N N N 285.978 257.312 239.219 9.271  0.943  -2.332 H1  A1BWO 29 
A1BWO H2  H2  H 0 1 N N N N N N 286.046 259.080 239.530 9.773  1.884  -0.907 H2  A1BWO 30 
A1BWO H3  H3  H 0 1 N N N N N N 285.046 258.443 238.180 10.540 0.316  -1.253 H3  A1BWO 31 
A1BWO H4  H4  H 0 1 N N N N N N 287.629 261.536 235.362 4.657  0.896  -0.674 H4  A1BWO 32 
A1BWO H5  H5  H 0 1 N N N N N N 288.986 260.734 234.500 5.160  1.838  0.751  H5  A1BWO 33 
A1BWO H6  H6  H 0 1 N N N N N N 289.864 262.839 235.410 4.539  -0.062 2.231  H6  A1BWO 34 
A1BWO H7  H7  H 0 1 N N N N N N 289.204 263.774 237.427 2.400  0.804  2.225  H7  A1BWO 35 
A1BWO H8  H8  H 0 1 N N N N N N 287.949 262.490 237.489 2.670  1.459  0.579  H8  A1BWO 36 
A1BWO H9  H9  H 0 1 N N N N N N 288.773 264.379 239.733 0.419  -2.447 -0.375 H9  A1BWO 37 
A1BWO H10 H10 H 0 1 N N N N N N 286.195 264.074 243.757 -4.237 0.934  1.374  H10 A1BWO 38 
A1BWO H11 H11 H 0 1 N N N N N N 285.901 262.491 244.552 -3.873 -0.737 1.865  H11 A1BWO 39 
A1BWO H12 H12 H 0 1 N N N N N N 287.167 264.946 245.891 -5.880 -1.519 0.593  H12 A1BWO 40 
A1BWO H13 H13 H 0 1 N N N N N N 285.455 264.431 246.068 -6.311 -0.362 1.879  H13 A1BWO 41 
A1BWO H14 H14 H 0 1 N N N N N N 287.725 261.141 246.227 -5.618 1.130  -2.486 H14 A1BWO 42 
A1BWO H15 H15 H 0 1 N N N N N N 288.925 261.896 247.329 -5.455 -0.600 -2.094 H15 A1BWO 43 
A1BWO H16 H16 H 0 1 N N N N N N 289.714 262.079 245.036 -3.256 0.593  -2.022 H16 A1BWO 44 
A1BWO H17 H17 H 0 1 N N N N N N 289.279 263.713 245.642 -3.900 1.661  -0.753 H17 A1BWO 45 
A1BWO H18 H18 H 0 1 N N N N N N 289.632 260.277 240.614 0.316  1.526  1.200  H18 A1BWO 46 
A1BWO H19 H19 H 0 1 N N N N N N 289.001 259.022 236.160 6.567  -0.611 0.761  H19 A1BWO 47 
# 
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 
A1BWO C06 C07 SING N N 1  
A1BWO C06 N05 SING N N 2  
A1BWO C07 O28 SING N N 3  
A1BWO C07 C08 SING N N 4  
A1BWO N05 C03 SING N N 5  
A1BWO O28 C26 SING N N 6  
A1BWO C03 O04 DOUB N N 7  
A1BWO C03 O02 SING N N 8  
A1BWO C08 N09 SING N N 9  
A1BWO O02 C01 SING N N 10 
A1BWO C26 N09 SING N N 11 
A1BWO C26 O27 DOUB N N 12 
A1BWO N09 C10 SING N N 13 
A1BWO C10 C11 DOUB Y N 14 
A1BWO C10 C25 SING Y N 15 
A1BWO C11 C12 SING Y N 16 
A1BWO C25 C23 DOUB Y N 17 
A1BWO C12 F13 SING N N 18 
A1BWO C12 C14 DOUB Y N 19 
A1BWO C23 C14 SING Y N 20 
A1BWO C23 F24 SING N N 21 
A1BWO C14 N15 SING N N 22 
A1BWO N15 C16 SING N N 23 
A1BWO N15 C22 SING N N 24 
A1BWO C16 C17 SING N N 25 
A1BWO C22 C21 SING N N 26 
A1BWO C17 S18 SING N N 27 
A1BWO C21 S18 SING N N 28 
A1BWO S18 O19 DOUB N N 29 
A1BWO S18 O20 DOUB N N 30 
A1BWO C01 H1  SING N N 31 
A1BWO C01 H2  SING N N 32 
A1BWO C01 H3  SING N N 33 
A1BWO C06 H4  SING N N 34 
A1BWO C06 H5  SING N N 35 
A1BWO C07 H6  SING N N 36 
A1BWO C08 H7  SING N N 37 
A1BWO C08 H8  SING N N 38 
A1BWO C11 H9  SING N N 39 
A1BWO C16 H10 SING N N 40 
A1BWO C16 H11 SING N N 41 
A1BWO C17 H12 SING N N 42 
A1BWO C17 H13 SING N N 43 
A1BWO C21 H14 SING N N 44 
A1BWO C21 H15 SING N N 45 
A1BWO C22 H16 SING N N 46 
A1BWO C22 H17 SING N N 47 
A1BWO C25 H18 SING N N 48 
A1BWO N05 H19 SING N N 49 
# 
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 
A1BWO SMILES           ACDLabs              14.52   "O=S1(=O)CCN(CC1)c1c(F)cc(cc1F)N1CC(CNC(=O)OC)OC1=O"                                                                                                      
A1BWO InChI            InChI                1.06    "InChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1" 
A1BWO InChIKey         InChI                1.06    CCYKSCLMFZLAJH-NSHDSACASA-N                                                                                                                               
A1BWO SMILES_CANONICAL CACTVS               3.385   "COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2"                                                                                            
A1BWO SMILES           CACTVS               3.385   "COC(=O)NC[CH]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2"                                                                                             
A1BWO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(c(c(c2)F)N3CCS(=O)(=O)CC3)F"                                                                                              
A1BWO SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(=O)NCC1CN(C(=O)O1)c2cc(c(c(c2)F)N3CCS(=O)(=O)CC3)F"                                                                                                  
# 
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 
A1BWO "SYSTEMATIC NAME" ACDLabs              14.52   "methyl ({(5S)-3-[4-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)carbamate"                           
A1BWO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl ~{N}-[[(5~{S})-3-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-3,5-bis(fluoranyl)phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWO "Create component" 2025-02-12 RCSB 
A1BWO "Initial release"  2025-12-24 RCSB 
# 
