data_A1BGR
# 
_chem_comp.id                                    A1BGR 
_chem_comp.name                                  "N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 Cl N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_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                        367.784 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGR 
_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        7HPB 
_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 
A1BGR N1  N1  N  0 1 N N N N N N -8.296  5.515 -10.305 5.966  -0.401 0.456  N1  A1BGR 1  
A1BGR N3  N2  N  0 1 N N N N N N -5.734  5.752 -19.816 -3.915 -0.392 0.063  N3  A1BGR 2  
A1BGR C4  C1  C  0 1 Y N N N N N -7.936  4.603 -15.711 0.677  1.181  0.095  C4  A1BGR 3  
A1BGR C5  C2  C  0 1 Y N N N N N -9.022  4.042 -16.369 0.242  2.496  -0.019 C5  A1BGR 4  
A1BGR C6  C3  C  0 1 Y N N N N N -9.003  3.970 -17.749 -1.111 2.777  -0.085 C6  A1BGR 5  
A1BGR C7  C4  C  0 1 Y N N N N N -7.903  4.358 -18.473 -2.037 1.754  -0.038 C7  A1BGR 6  
A1BGR C8  C5  C  0 1 Y N N N N N -6.794  4.877 -17.820 -1.609 0.430  0.077  C8  A1BGR 7  
A1BGR C10 C6  C  0 1 N N N N N N -4.661  6.147 -20.779 -4.895 -1.480 0.113  C10 A1BGR 8  
A1BGR C13 C7  C  0 1 N N N N N N -4.008  4.865 -21.309 -6.308 -0.899 0.022  C13 A1BGR 9  
A1BGR C15 C8  C  0 1 N N N N N N -8.322  3.362 -10.869 4.584  -1.695 -0.684 C15 A1BGR 10 
A1BGR C1  C9  C  0 1 N N N N N N -8.319  6.798 -9.620  7.165  0.145  1.097  C1  A1BGR 11 
A1BGR O1  O1  O  0 1 N N N N N N -8.163  5.411 -11.719 4.878  0.126  0.474  O1  A1BGR 12 
A1BGR C2  C10 C  0 1 N N N N N N -8.187  4.067 -12.018 3.959  -0.586 -0.196 C2  A1BGR 13 
A1BGR C3  C11 C  0 1 N N N N N N -8.055  3.653 -13.423 2.531  -0.233 -0.373 C3  A1BGR 14 
A1BGR O2  O2  O  0 1 N N N N N N -8.059  2.463 -13.727 1.798  -0.967 -1.007 O2  A1BGR 15 
A1BGR N2  N3  N  0 1 N N N N N N -7.917  4.678 -14.303 2.045  0.902  0.167  N2  A1BGR 16 
A1BGR CL1 CL1 CL 0 0 N N N N N N -10.390 3.313 -18.573 -1.647 4.423  -0.226 CL1 A1BGR 17 
A1BGR C9  C12 C  0 1 N N N N N N -5.563  5.310 -18.566 -2.598 -0.668 0.127  C9  A1BGR 18 
A1BGR O3  O3  O  0 1 N N N N N N -4.464  5.274 -18.016 -2.223 -1.820 0.227  O3  A1BGR 19 
A1BGR C11 C13 C  0 1 N N N N N N -5.291  6.910 -21.947 -4.660 -2.433 -1.061 C11 A1BGR 20 
A1BGR C12 C14 C  0 1 N N N N N N -3.600  7.032 -20.120 -4.742 -2.244 1.429  C12 A1BGR 21 
A1BGR O4  O4  O  0 1 N N N N N N -4.898  3.997 -21.995 -7.263 -1.960 0.071  O4  A1BGR 22 
A1BGR C14 C15 C  0 1 Y N N N N N -6.814  4.996 -16.435 -0.245 0.146  0.143  C14 A1BGR 23 
A1BGR C16 C16 C  0 1 N N N N N N -8.375  4.266 -9.803  5.929  -1.556 -0.238 C16 A1BGR 24 
A1BGR O5  O5  O  0 1 N N N N N N -8.499  3.988 -8.562  6.855  -2.323 -0.442 O5  A1BGR 25 
A1BGR H7  H1  H  0 1 N N N N N N -6.677  5.826 -20.140 -4.215 0.527  -0.017 H7  A1BGR 26 
A1BGR H5  H2  H  0 1 N N N N N N -9.868  3.668 -15.812 0.961  3.300  -0.057 H5  A1BGR 27 
A1BGR H6  H3  H  0 1 N N N N N N -7.901  4.260 -19.548 -3.093 1.977  -0.089 H6  A1BGR 28 
A1BGR H14 H4  H  0 1 N N N N N N -3.202  5.150 -22.001 -6.476 -0.220 0.858  H14 A1BGR 29 
A1BGR H15 H5  H  0 1 N N N N N N -3.582  4.317 -20.456 -6.417 -0.354 -0.916 H15 A1BGR 30 
A1BGR H18 H6  H  0 1 N N N N N N -8.379  2.286 -10.790 4.158  -2.494 -1.272 H18 A1BGR 31 
A1BGR H3  H7  H  0 1 N N N N N N -8.221  7.609 -10.356 6.918  1.089  1.584  H3  A1BGR 32 
A1BGR H1  H8  H  0 1 N N N N N N -9.270  6.908 -9.079  7.534  -0.562 1.839  H1  A1BGR 33 
A1BGR H2  H9  H  0 1 N N N N N N -7.483  6.848 -8.906  7.934  0.316  0.343  H2  A1BGR 34 
A1BGR H4  H10 H  0 1 N N N N N N -7.787  5.588 -13.908 2.645  1.525  0.607  H4  A1BGR 35 
A1BGR H8  H11 H  0 1 N N N N N N -4.506  7.204 -22.660 -3.653 -2.847 -0.996 H8  A1BGR 36 
A1BGR H9  H12 H  0 1 N N N N N N -6.024  6.265 -22.454 -5.389 -3.242 -1.024 H9  A1BGR 37 
A1BGR H10 H13 H  0 1 N N N N N N -5.796  7.810 -21.567 -4.769 -1.888 -1.999 H10 A1BGR 38 
A1BGR H12 H14 H  0 1 N N N N N N -2.832  7.299 -20.861 -4.910 -1.565 2.265  H12 A1BGR 39 
A1BGR H13 H15 H  0 1 N N N N N N -4.073  7.948 -19.737 -5.471 -3.054 1.466  H13 A1BGR 40 
A1BGR H11 H16 H  0 1 N N N N N N -3.132  6.485 -19.288 -3.736 -2.658 1.494  H11 A1BGR 41 
A1BGR H16 H17 H  0 1 N N N N N N -4.425  3.229 -22.293 -8.183 -1.664 0.018  H16 A1BGR 42 
A1BGR H17 H18 H  0 1 N N N N N N -5.954  5.396 -15.918 0.092  -0.876 0.232  H17 A1BGR 43 
# 
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 
A1BGR C1  N1  SING N N 1  
A1BGR N1  O1  SING N N 2  
A1BGR O1  C2  SING N N 3  
A1BGR C2  C3  SING N N 4  
A1BGR C3  O2  DOUB N N 5  
A1BGR C3  N2  SING N N 6  
A1BGR N2  C4  SING N N 7  
A1BGR C4  C5  DOUB Y N 8  
A1BGR C5  C6  SING Y N 9  
A1BGR C6  CL1 SING N N 10 
A1BGR C6  C7  DOUB Y N 11 
A1BGR C7  C8  SING Y N 12 
A1BGR C8  C9  SING N N 13 
A1BGR C9  O3  DOUB N N 14 
A1BGR C9  N3  SING N N 15 
A1BGR N3  C10 SING N N 16 
A1BGR C10 C11 SING N N 17 
A1BGR C10 C12 SING N N 18 
A1BGR C10 C13 SING N N 19 
A1BGR C13 O4  SING N N 20 
A1BGR C8  C14 DOUB Y N 21 
A1BGR C2  C15 DOUB N N 22 
A1BGR C15 C16 SING N N 23 
A1BGR C16 O5  DOUB N N 24 
A1BGR N1  C16 SING N N 25 
A1BGR C4  C14 SING Y N 26 
A1BGR N3  H7  SING N N 27 
A1BGR C5  H5  SING N N 28 
A1BGR C7  H6  SING N N 29 
A1BGR C13 H14 SING N N 30 
A1BGR C13 H15 SING N N 31 
A1BGR C15 H18 SING N N 32 
A1BGR C1  H3  SING N N 33 
A1BGR C1  H1  SING N N 34 
A1BGR C1  H2  SING N N 35 
A1BGR N2  H4  SING N N 36 
A1BGR C11 H8  SING N N 37 
A1BGR C11 H9  SING N N 38 
A1BGR C11 H10 SING N N 39 
A1BGR C12 H12 SING N N 40 
A1BGR C12 H13 SING N N 41 
A1BGR C12 H11 SING N N 42 
A1BGR O4  H16 SING N N 43 
A1BGR C14 H17 SING N N 44 
# 
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 
A1BGR SMILES           ACDLabs              14.52   "O=C(Nc1cc(cc(Cl)c1)C(=O)NC(C)(C)CO)C1=CC(=O)N(C)O1"                                                                                  
A1BGR InChI            InChI                1.06    "InChI=1S/C16H18ClN3O5/c1-16(2,8-21)19-14(23)9-4-10(17)6-11(5-9)18-15(24)12-7-13(22)20(3)25-12/h4-7,21H,8H2,1-3H3,(H,18,24)(H,19,23)" 
A1BGR InChIKey         InChI                1.06    CSQNGCOGZOXVAY-UHFFFAOYSA-N                                                                                                           
A1BGR SMILES_CANONICAL CACTVS               3.385   "CN1OC(=CC1=O)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO"                                                                                    
A1BGR SMILES           CACTVS               3.385   "CN1OC(=CC1=O)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO"                                                                                    
A1BGR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NC(=O)C2=CC(=O)N(O2)C"                                                                                  
A1BGR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NC(=O)C2=CC(=O)N(O2)C"                                                                                  
# 
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 
A1BGR "SYSTEMATIC NAME" ACDLabs              14.52   "N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide"       
A1BGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-2-methyl-3-oxidanylidene-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 
A1BGR "Create component" 2024-11-11 RCSB 
A1BGR "Initial release"  2025-02-26 RCSB 
# 
