data_A1BFX
# 
_chem_comp.id                                    A1BFX 
_chem_comp.name                                  "[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        227.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFX 
_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        7HNM 
_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 
A1BFX N1  N1  N 0 1 N N N N N N -45.617 -6.247 -29.489 -0.852 0.606  0.089  N1  A1BFX 1  
A1BFX N3  N2  N 0 1 Y N N N N N -46.138 -4.225 -27.595 1.713  -0.698 0.395  N3  A1BFX 2  
A1BFX C4  C1  C 0 1 N N R N N N -45.737 -6.760 -30.871 -2.125 1.341  0.151  C4  A1BFX 3  
A1BFX C5  C2  C 0 1 N N N N N N -47.096 -7.337 -31.229 -2.624 1.386  1.597  C5  A1BFX 4  
A1BFX C6  C3  C 0 1 N N N N N N -44.558 -7.694 -31.087 -3.149 0.611  -0.726 C6  A1BFX 5  
A1BFX C7  C4  C 0 1 N N N N N N -46.556 -6.388 -28.530 0.303  1.242  -0.188 C7  A1BFX 6  
A1BFX C8  C5  C 0 1 Y N N N N N -46.547 -5.485 -27.446 1.587  0.518  -0.089 C8  A1BFX 7  
A1BFX C1  C6  C 0 1 N N N N N N -42.885 -7.467 -28.672 -2.144 -2.941 -0.156 C1  A1BFX 8  
A1BFX C2  C7  C 0 1 N N R N N N -43.168 -6.358 -29.659 -1.962 -1.470 -0.538 C2  A1BFX 9  
A1BFX C3  C8  C 0 1 N N N N N N -44.365 -5.514 -29.272 -0.877 -0.843 0.344  C3  A1BFX 10 
A1BFX C9  C9  C 0 1 Y N N N N N -46.965 -5.824 -26.152 2.813  1.042  -0.496 C9  A1BFX 11 
A1BFX N2  N3  N 0 1 Y N N N N N -47.020 -4.743 -25.401 3.792  0.206  -0.302 N2  A1BFX 12 
A1BFX O1  O1  O 0 1 N N N N N N -43.339 -6.961 -30.944 -3.192 -0.768 -0.350 O1  A1BFX 13 
A1BFX O2  O2  O 0 1 N N N N N N -47.434 -7.242 -28.574 0.289  2.412  -0.519 O2  A1BFX 14 
A1BFX S1  S1  S 0 1 Y N N N N N -46.540 -3.416 -26.244 3.218  -1.100 0.327  S1  A1BFX 15 
A1BFX H7  H1  H 0 1 N N N N N N -45.579 -5.903 -31.542 -1.982 2.356  -0.219 H7  A1BFX 16 
A1BFX H8  H2  H 0 1 N N N N N N -47.082 -7.689 -32.271 -1.886 1.889  2.221  H8  A1BFX 17 
A1BFX H10 H3  H 0 1 N N N N N N -47.324 -8.180 -30.560 -3.568 1.931  1.639  H10 A1BFX 18 
A1BFX H9  H4  H 0 1 N N N N N N -47.866 -6.560 -31.115 -2.776 0.369  1.961  H9  A1BFX 19 
A1BFX H12 H5  H 0 1 N N N N N N -44.589 -8.503 -30.342 -4.133 1.057  -0.586 H12 A1BFX 20 
A1BFX H11 H6  H 0 1 N N N N N N -44.611 -8.124 -32.098 -2.856 0.693  -1.772 H11 A1BFX 21 
A1BFX H1  H7  H 0 1 N N N N N N -42.009 -8.042 -29.007 -2.441 -3.010 0.891  H1  A1BFX 22 
A1BFX H2  H8  H 0 1 N N N N N N -42.683 -7.033 -27.682 -2.916 -3.386 -0.783 H2  A1BFX 23 
A1BFX H3  H9  H 0 1 N N N N N N -43.758 -8.133 -28.609 -1.205 -3.473 -0.303 H3  A1BFX 24 
A1BFX H4  H10 H 0 1 N N N N N N -42.287 -5.700 -29.688 -1.667 -1.400 -1.584 H4  A1BFX 25 
A1BFX H6  H11 H 0 1 N N N N N N -44.286 -5.244 -28.209 0.092  -1.281 0.101  H6  A1BFX 26 
A1BFX H5  H12 H 0 1 N N N N N N -44.373 -4.599 -29.883 -1.108 -1.021 1.394  H5  A1BFX 27 
A1BFX H13 H13 H 0 1 N N N N N N -47.206 -6.823 -25.820 2.937  2.026  -0.922 H13 A1BFX 28 
# 
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 
A1BFX C1 C2  SING N N 1  
A1BFX C2 C3  SING N N 2  
A1BFX C3 N1  SING N N 3  
A1BFX N1 C4  SING N N 4  
A1BFX C4 C5  SING N N 5  
A1BFX C4 C6  SING N N 6  
A1BFX C6 O1  SING N N 7  
A1BFX N1 C7  SING N N 8  
A1BFX C7 O2  DOUB N N 9  
A1BFX C7 C8  SING N N 10 
A1BFX C8 C9  SING Y N 11 
A1BFX C9 N2  DOUB Y N 12 
A1BFX N2 S1  SING Y N 13 
A1BFX S1 N3  SING Y N 14 
A1BFX C2 O1  SING N N 15 
A1BFX C8 N3  DOUB Y N 16 
A1BFX C4 H7  SING N N 17 
A1BFX C5 H8  SING N N 18 
A1BFX C5 H10 SING N N 19 
A1BFX C5 H9  SING N N 20 
A1BFX C6 H12 SING N N 21 
A1BFX C6 H11 SING N N 22 
A1BFX C1 H1  SING N N 23 
A1BFX C1 H2  SING N N 24 
A1BFX C1 H3  SING N N 25 
A1BFX C2 H4  SING N N 26 
A1BFX C3 H6  SING N N 27 
A1BFX C3 H5  SING N N 28 
A1BFX C9 H13 SING N N 29 
# 
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 
A1BFX SMILES           ACDLabs              14.52   "O=C(N1CC(C)OCC1C)c1cnsn1"                                                         
A1BFX InChI            InChI                1.06    "InChI=1S/C9H13N3O2S/c1-6-5-14-7(2)4-12(6)9(13)8-3-10-15-11-8/h3,6-7H,4-5H2,1-2H3" 
A1BFX InChIKey         InChI                1.06    IKMQGCCZPWFVJE-UHFFFAOYSA-N                                                        
A1BFX SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CN([C@H](C)CO1)C(=O)c2cnsn2"                                              
A1BFX SMILES           CACTVS               3.385   "C[CH]1CN([CH](C)CO1)C(=O)c2cnsn2"                                                 
A1BFX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CN([C@@H](CO1)C)C(=O)c2cnsn2"                                             
A1BFX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CN(C(CO1)C)C(=O)c2cnsn2"                                                       
# 
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 
A1BFX "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone"        
A1BFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},5~{R})-2,5-dimethylmorpholin-4-yl]-(1,2,5-thiadiazol-3-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFX "Create component" 2024-11-04 RCSB 
A1BFX "Initial release"  2024-11-27 RCSB 
# 
