data_A1BMW
# 
_chem_comp.id                                    A1BMW 
_chem_comp.name                                  "3-methyl-N-{[(3S)-oxolan-3-yl]methyl}-1,2-oxazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        210.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMW 
_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        7HTA 
_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 
A1BMW N1  N1  N 0 1 Y N N N N N -22.256 -34.908 19.719 -3.423 1.380  -0.314 N1  A1BMW 1  
A1BMW C4  C1  C 0 1 Y N N N N N -24.144 -33.842 19.147 -2.057 -0.203 -0.009 C4  A1BMW 2  
A1BMW C5  C2  C 0 1 N N N N N N -25.611 -33.734 18.950 -0.768 -0.916 0.065  C5  A1BMW 3  
A1BMW C6  C3  C 0 1 N N N N N N -27.818 -34.524 19.603 1.659  -0.974 -0.146 C6  A1BMW 4  
A1BMW C7  C4  C 0 1 N N S N N N -28.331 -35.099 18.301 2.793  -0.015 -0.513 C7  A1BMW 5  
A1BMW C8  C5  C 0 1 N N N N N N -29.730 -34.577 17.942 4.149  -0.760 -0.568 C8  A1BMW 6  
A1BMW C10 C6  C 0 1 N N N N N N -28.578 -36.600 18.412 3.034  1.016  0.618  C10 A1BMW 7  
A1BMW C1  C7  C 0 1 N N N N N N -20.551 -33.220 19.355 -5.670 0.367  0.170  C1  A1BMW 8  
A1BMW C2  C8  C 0 1 Y N N N N N -21.963 -33.695 19.343 -4.170 0.371  0.030  C2  A1BMW 9  
A1BMW C3  C9  C 0 1 Y N N N N N -23.111 -32.997 18.950 -3.298 -0.720 0.246  C3  A1BMW 10 
A1BMW C9  C10 C 0 1 N N N N N N -30.591 -35.566 18.622 5.143  0.216  0.092  C9  A1BMW 11 
A1BMW N2  N2  N 0 1 N N N N N N -26.365 -34.587 19.645 0.378  -0.266 -0.219 N2  A1BMW 12 
A1BMW O1  O1  O 0 1 Y N N N N N -23.657 -35.020 19.610 -2.251 1.087  -0.343 O1  A1BMW 13 
A1BMW O2  O2  O 0 1 N N N N N N -26.094 -32.848 18.246 -0.739 -2.089 0.382  O2  A1BMW 14 
A1BMW O3  O3  O 0 1 N N N N N N -29.976 -36.785 18.213 4.411  1.406  0.430  O3  A1BMW 15 
A1BMW H6  H1  H 0 1 N N N N N N -28.231 -35.102 20.443 1.651  -1.812 -0.843 H6  A1BMW 16 
A1BMW H7  H2  H 0 1 N N N N N N -28.138 -33.475 19.688 1.811  -1.346 0.868  H7  A1BMW 17 
A1BMW H8  H3  H 0 1 N N N N N N -27.626 -34.888 17.483 2.586  0.485  -1.459 H8  A1BMW 18 
A1BMW H10 H4  H 0 1 N N N N N N -29.894 -33.563 18.334 4.097  -1.691 -0.003 H10 A1BMW 19 
A1BMW H9  H5  H 0 1 N N N N N N -29.894 -34.580 16.854 4.436  -0.955 -1.601 H9  A1BMW 20 
A1BMW H13 H6  H 0 1 N N N N N N -28.283 -36.963 19.407 2.373  1.874  0.503  H13 A1BMW 21 
A1BMW H14 H7  H 0 1 N N N N N N -28.008 -37.139 17.641 2.894  0.553  1.595  H14 A1BMW 22 
A1BMW H1  H8  H 0 1 N N N N N N -19.895 -34.028 19.710 -5.941 0.635  1.191  H1  A1BMW 23 
A1BMW H2  H9  H 0 1 N N N N N N -20.254 -32.927 18.337 -6.102 1.090  -0.522 H2  A1BMW 24 
A1BMW H3  H10 H 0 1 N N N N N N -20.461 -32.353 20.027 -6.054 -0.627 -0.059 H3  A1BMW 25 
A1BMW H4  H11 H 0 1 N N N N N N -23.160 -31.988 18.567 -3.553 -1.726 0.544  H4  A1BMW 26 
A1BMW H12 H12 H 0 1 N N N N N N -30.561 -35.445 19.715 5.559  -0.232 0.994  H12 A1BMW 27 
A1BMW H11 H13 H 0 1 N N N N N N -31.633 -35.502 18.274 5.944  0.459  -0.606 H11 A1BMW 28 
A1BMW H5  H14 H 0 1 N N N N N N -25.922 -35.285 20.207 0.355  0.670  -0.473 H5  A1BMW 29 
# 
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 
A1BMW C1  C2  SING N N 1  
A1BMW C2  C3  SING Y N 2  
A1BMW C3  C4  DOUB Y N 3  
A1BMW C4  O1  SING Y N 4  
A1BMW O1  N1  SING Y N 5  
A1BMW C4  C5  SING N N 6  
A1BMW C5  O2  DOUB N N 7  
A1BMW C5  N2  SING N N 8  
A1BMW N2  C6  SING N N 9  
A1BMW C6  C7  SING N N 10 
A1BMW C7  C8  SING N N 11 
A1BMW C8  C9  SING N N 12 
A1BMW C9  O3  SING N N 13 
A1BMW O3  C10 SING N N 14 
A1BMW C2  N1  DOUB Y N 15 
A1BMW C7  C10 SING N N 16 
A1BMW C6  H6  SING N N 17 
A1BMW C6  H7  SING N N 18 
A1BMW C7  H8  SING N N 19 
A1BMW C8  H10 SING N N 20 
A1BMW C8  H9  SING N N 21 
A1BMW C10 H13 SING N N 22 
A1BMW C10 H14 SING N N 23 
A1BMW C1  H1  SING N N 24 
A1BMW C1  H2  SING N N 25 
A1BMW C1  H3  SING N N 26 
A1BMW C3  H4  SING N N 27 
A1BMW C9  H12 SING N N 28 
A1BMW C9  H11 SING N N 29 
A1BMW N2  H5  SING N N 30 
# 
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 
A1BMW SMILES           ACDLabs              14.52   "O=C(NCC1CCOC1)c1cc(C)no1"                                                                             
A1BMW InChI            InChI                1.06    "InChI=1S/C10H14N2O3/c1-7-4-9(15-12-7)10(13)11-5-8-2-3-14-6-8/h4,8H,2-3,5-6H2,1H3,(H,11,13)/t8-/m0/s1" 
A1BMW InChIKey         InChI                1.06    VMYFKAZPRAZUQC-QMMMGPOBSA-N                                                                            
A1BMW SMILES_CANONICAL CACTVS               3.385   "Cc1cc(on1)C(=O)NC[C@@H]2CCOC2"                                                                        
A1BMW SMILES           CACTVS               3.385   "Cc1cc(on1)C(=O)NC[CH]2CCOC2"                                                                          
A1BMW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(on1)C(=O)NC[C@@H]2CCOC2"                                                                        
A1BMW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(on1)C(=O)NCC2CCOC2"                                                                             
# 
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 
A1BMW "SYSTEMATIC NAME" ACDLabs              14.52   "3-methyl-N-{[(3S)-oxolan-3-yl]methyl}-1,2-oxazole-5-carboxamide"       
A1BMW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-1,2-oxazole-5-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 
A1BMW "Create component" 2024-12-23 RCSB 
A1BMW "Initial release"  2025-08-13 RCSB 
# 
