data_A1BUA
# 
_chem_comp.id                                    A1BUA 
_chem_comp.name                                  "N-[2-(cyclohex-1-en-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_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                        248.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BUA 
_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        7HTZ 
_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 
A1BUA N1  N1  N 0 1 Y N N N N N 19.172 14.185 19.984 -4.889 0.585  -0.525 N1  A1BUA 1  
A1BUA C4  C1  C 0 1 N N N N N N 21.931 14.210 22.304 -3.328 -2.552 0.141  C4  A1BUA 2  
A1BUA C5  C2  C 0 1 Y N N N N N 21.256 14.992 19.900 -2.883 -0.014 0.170  C5  A1BUA 3  
A1BUA C6  C3  C 0 1 N N N N N N 22.494 15.645 19.429 -1.484 0.012  0.634  C6  A1BUA 4  
A1BUA C7  C4  C 0 1 N N N N N N 24.915 15.476 19.069 0.914  -0.002 0.200  C7  A1BUA 5  
A1BUA C8  C5  C 0 1 N N N N N N 26.007 14.439 19.198 1.852  -0.057 -1.007 C8  A1BUA 6  
A1BUA C10 C6  C 0 1 N N N N N N 27.745 16.093 19.810 3.893  -1.161 -0.381 C10 A1BUA 7  
A1BUA C13 C7  C 0 1 N N N N N N 29.827 14.700 18.452 5.165  1.134  0.599  C13 A1BUA 8  
A1BUA C1  C8  C 0 1 N N N N N N 19.618 15.219 17.855 -3.412 2.585  -0.129 C1  A1BUA 9  
A1BUA C11 C9  C 0 1 N N N N N N 29.101 16.735 19.786 5.311  -1.295 0.092  C11 A1BUA 10 
A1BUA C12 C10 C 0 1 N N N N N N 29.991 16.165 18.707 6.038  0.045  -0.037 C12 A1BUA 11 
A1BUA C14 C11 C 0 1 N N N N N N 28.378 14.323 18.181 3.910  1.307  -0.265 C14 A1BUA 12 
A1BUA C2  C12 C 0 1 Y N N N N N 20.035 14.796 19.220 -3.757 1.119  -0.174 C2  A1BUA 13 
A1BUA C3  C13 C 0 1 Y N N N N N 21.090 14.385 21.106 -3.693 -1.102 -0.048 C3  A1BUA 14 
A1BUA C9  C14 C 0 1 N N N N N N 27.406 15.000 19.110 3.282  -0.030 -0.533 C9  A1BUA 15 
A1BUA N2  N2  N 0 1 N N N N N N 23.646 15.007 19.610 -0.477 -0.028 -0.261 N2  A1BUA 16 
A1BUA O1  O1  O 0 1 Y N N N N N 19.849 13.900 21.193 -4.867 -0.620 -0.461 O1  A1BUA 17 
A1BUA O2  O2  O 0 1 N N N N N N 22.464 16.714 18.816 -1.239 0.070  1.823  O2  A1BUA 18 
A1BUA H4  H1  H 0 1 N N N N N N 21.356 13.689 23.084 -3.563 -2.856 1.161  H4  A1BUA 19 
A1BUA H6  H2  H 0 1 N N N N N N 22.819 13.615 22.045 -3.895 -3.164 -0.560 H6  A1BUA 20 
A1BUA H5  H3  H 0 1 N N N N N N 22.246 15.195 22.678 -2.261 -2.685 -0.041 H5  A1BUA 21 
A1BUA H9  H4  H 0 1 N N N N N N 24.779 15.717 18.004 1.099  -0.861 0.844  H9  A1BUA 22 
A1BUA H8  H5  H 0 1 N N N N N N 25.220 16.382 19.614 1.094  0.917  0.759  H8  A1BUA 23 
A1BUA H10 H6  H 0 1 N N N N N N 25.896 13.940 20.172 1.672  -0.975 -1.566 H10 A1BUA 24 
A1BUA H11 H7  H 0 1 N N N N N N 25.880 13.702 18.392 1.667  0.803  -1.651 H11 A1BUA 25 
A1BUA H12 H8  H 0 1 N N N N N N 26.988 16.543 20.435 3.350  -2.065 -0.614 H12 A1BUA 26 
A1BUA H18 H9  H 0 1 N N N N N N 30.435 14.422 17.578 4.877  0.843  1.609  H18 A1BUA 27 
A1BUA H17 H10 H 0 1 N N N N N N 30.178 14.145 19.334 5.718  2.073  0.633  H17 A1BUA 28 
A1BUA H1  H11 H 0 1 N N N N N N 18.570 14.931 17.686 -3.652 2.985  0.856  H1  A1BUA 29 
A1BUA H2  H12 H 0 1 N N N N N N 19.718 16.311 17.763 -2.348 2.714  -0.324 H2  A1BUA 30 
A1BUA H3  H13 H 0 1 N N N N N N 20.258 14.728 17.107 -3.987 3.117  -0.887 H3  A1BUA 31 
A1BUA H14 H14 H 0 1 N N N N N N 28.978 17.814 19.609 5.315  -1.609 1.135  H14 A1BUA 32 
A1BUA H13 H15 H 0 1 N N N N N N 29.584 16.577 20.762 5.824  -2.044 -0.511 H13 A1BUA 33 
A1BUA H16 H16 H 0 1 N N N N N N 29.775 16.699 17.770 6.200  0.275  -1.090 H16 A1BUA 34 
A1BUA H15 H17 H 0 1 N N N N N N 31.036 16.344 18.999 6.995  -0.006 0.481  H15 A1BUA 35 
A1BUA H20 H18 H 0 1 N N N N N N 28.130 14.607 17.148 3.197  1.944  0.257  H20 A1BUA 36 
A1BUA H19 H19 H 0 1 N N N N N N 28.272 13.234 18.297 4.185  1.771  -1.212 H19 A1BUA 37 
A1BUA H7  H20 H 0 1 N N N N N N 23.641 14.162 20.145 -0.672 -0.074 -1.210 H7  A1BUA 38 
# 
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 
A1BUA C1  C2  SING N N 1  
A1BUA C2  N1  DOUB Y N 2  
A1BUA N1  O1  SING Y N 3  
A1BUA O1  C3  SING Y N 4  
A1BUA C3  C4  SING N N 5  
A1BUA C3  C5  DOUB Y N 6  
A1BUA C5  C6  SING N N 7  
A1BUA C6  O2  DOUB N N 8  
A1BUA C6  N2  SING N N 9  
A1BUA N2  C7  SING N N 10 
A1BUA C7  C8  SING N N 11 
A1BUA C8  C9  SING N N 12 
A1BUA C9  C10 DOUB N N 13 
A1BUA C10 C11 SING N N 14 
A1BUA C11 C12 SING N N 15 
A1BUA C12 C13 SING N N 16 
A1BUA C13 C14 SING N N 17 
A1BUA C2  C5  SING Y N 18 
A1BUA C9  C14 SING N N 19 
A1BUA C4  H4  SING N N 20 
A1BUA C4  H6  SING N N 21 
A1BUA C4  H5  SING N N 22 
A1BUA C7  H9  SING N N 23 
A1BUA C7  H8  SING N N 24 
A1BUA C8  H10 SING N N 25 
A1BUA C8  H11 SING N N 26 
A1BUA C10 H12 SING N N 27 
A1BUA C13 H18 SING N N 28 
A1BUA C13 H17 SING N N 29 
A1BUA C1  H1  SING N N 30 
A1BUA C1  H2  SING N N 31 
A1BUA C1  H3  SING N N 32 
A1BUA C11 H14 SING N N 33 
A1BUA C11 H13 SING N N 34 
A1BUA C12 H16 SING N N 35 
A1BUA C12 H15 SING N N 36 
A1BUA C14 H20 SING N N 37 
A1BUA C14 H19 SING N N 38 
A1BUA N2  H7  SING N N 39 
# 
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 
A1BUA SMILES           ACDLabs              14.52   "Cc1onc(C)c1C(=O)NCCC1=CCCCC1"                                                                          
A1BUA InChI            InChI                1.06    "InChI=1S/C14H20N2O2/c1-10-13(11(2)18-16-10)14(17)15-9-8-12-6-4-3-5-7-12/h6H,3-5,7-9H2,1-2H3,(H,15,17)" 
A1BUA InChIKey         InChI                1.06    CDMDKICUIFSGRO-UHFFFAOYSA-N                                                                             
A1BUA SMILES_CANONICAL CACTVS               3.385   "Cc1onc(C)c1C(=O)NCCC2=CCCCC2"                                                                          
A1BUA SMILES           CACTVS               3.385   "Cc1onc(C)c1C(=O)NCCC2=CCCCC2"                                                                          
A1BUA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(on1)C)C(=O)NCCC2=CCCCC2"                                                                        
A1BUA SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(on1)C)C(=O)NCCC2=CCCCC2"                                                                        
# 
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 
A1BUA "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-(cyclohex-1-en-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide" 
A1BUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-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 
A1BUA "Create component" 2025-01-22 RCSB 
A1BUA "Initial release"  2025-08-13 RCSB 
# 
