data_A1BO5
# 
_chem_comp.id                                    A1BO5 
_chem_comp.name                                  "3-[3-(3-methylphenyl)-2-oxo-1,3-diazinan-1-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        261.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO5 
_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        7HYO 
_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 
A1BO5 N1  N1  N 0 1 N N N N N N 8.967  16.274 21.290 1.368  0.894  0.496  N1  A1BO5 1  
A1BO5 C4  C1  C 0 1 Y N N N N N 7.105  13.289 24.391 -2.381 -0.317 -1.545 C4  A1BO5 2  
A1BO5 C5  C2  C 0 1 Y N N N N N 8.056  13.471 23.391 -2.089 0.162  -0.275 C5  A1BO5 3  
A1BO5 C6  C3  C 0 1 N N N N N N 9.182  15.544 24.009 -0.953 2.355  -0.191 C6  A1BO5 4  
A1BO5 C7  C4  C 0 1 N N N N N N 9.364  16.996 23.601 0.431  2.851  -0.623 C7  A1BO5 5  
A1BO5 C8  C5  C 0 1 N N N N N N 9.779  17.136 22.152 1.466  2.350  0.389  C8  A1BO5 6  
A1BO5 C10 C6  C 0 1 N N N N N N 10.268 16.309 19.211 3.303  -0.271 -0.442 C10 A1BO5 7  
A1BO5 C13 C7  C 0 1 Y N N N N N 8.654  12.368 22.785 -2.960 -0.092 0.776  C13 A1BO5 8  
A1BO5 O1  O1  O 0 1 N N N N N N 7.499  14.615 20.937 0.179  -0.955 0.392  O1  A1BO5 9  
A1BO5 C12 C8  C 0 1 N N N N N N 8.297  15.150 21.671 0.209  0.255  0.280  C12 A1BO5 10 
A1BO5 C9  C9  C 0 1 N N N N N N 8.957  16.650 19.873 2.562  0.117  0.839  C9  A1BO5 11 
A1BO5 C11 C10 C 0 1 N N N N N N 10.258 16.535 17.723 4.532  -1.070 -0.090 C11 A1BO5 12 
A1BO5 O   O2  O 0 1 N N N N N N 9.860  17.606 17.250 4.789  -1.305 1.072  O   A1BO5 13 
A1BO5 N2  N2  N 0 1 N N N N N N 10.667 15.514 16.988 5.344  -1.523 -1.065 N2  A1BO5 14 
A1BO5 N   N3  N 0 1 N N N N N N 8.444  14.777 22.986 -0.920 0.899  -0.054 N   A1BO5 15 
A1BO5 C3  C11 C 0 1 Y N N N N N 6.767  12.002 24.770 -3.538 -1.038 -1.761 C3  A1BO5 16 
A1BO5 C2  C12 C 0 1 Y N N N N N 7.341  10.912 24.130 -4.406 -1.285 -0.713 C2  A1BO5 17 
A1BO5 C1  C13 C 0 1 Y N N N N N 8.291  11.078 23.138 -4.114 -0.820 0.555  C1  A1BO5 18 
A1BO5 C   C14 C 0 1 N N N N N N 8.979  9.888  22.514 -5.062 -1.091 1.694  C   A1BO5 19 
A1BO5 H5  H1  H 0 1 N N N N N N 6.638  14.140 24.864 -1.705 -0.121 -2.365 H5  A1BO5 20 
A1BO5 H6  H2  H 0 1 N N N N N N 8.622  15.507 24.955 -1.220 2.806  0.765  H6  A1BO5 21 
A1BO5 H7  H3  H 0 1 N N N N N N 10.172 15.087 24.151 -1.691 2.634  -0.943 H7  A1BO5 22 
A1BO5 H9  H4  H 0 1 N N N N N N 8.412  17.528 23.750 0.667  2.460  -1.613 H9  A1BO5 23 
A1BO5 H8  H5  H 0 1 N N N N N N 10.140 17.448 24.237 0.438  3.941  -0.646 H8  A1BO5 24 
A1BO5 H10 H6  H 0 1 N N N N N N 9.649  18.183 21.840 1.271  2.801  1.362  H10 A1BO5 25 
A1BO5 H11 H7  H 0 1 N N N N N N 10.837 16.852 22.051 2.466  2.625  0.054  H11 A1BO5 26 
A1BO5 H14 H8  H 0 1 N N N N N N 11.057 16.935 19.654 2.648  -0.872 -1.073 H14 A1BO5 27 
A1BO5 H15 H9  H 0 1 N N N N N N 10.491 15.249 19.402 3.598  0.631  -0.979 H15 A1BO5 28 
A1BO5 H18 H10 H 0 1 N N N N N N 9.411  12.520 22.030 -2.737 0.279  1.766  H18 A1BO5 29 
A1BO5 H13 H11 H 0 1 N N N N N N 8.146  16.109 19.364 3.217  0.718  1.469  H13 A1BO5 30 
A1BO5 H12 H12 H 0 1 N N N N N N 8.784  17.733 19.790 2.268  -0.784 1.375  H12 A1BO5 31 
A1BO5 H17 H13 H 0 1 N N N N N N 10.665 15.584 15.990 5.138  -1.334 -1.994 H17 A1BO5 32 
A1BO5 H16 H14 H 0 1 N N N N N N 10.978 14.673 17.430 6.135  -2.037 -0.838 H16 A1BO5 33 
A1BO5 H4  H15 H 0 1 N N N N N N 6.054  11.845 25.566 -3.765 -1.411 -2.749 H4  A1BO5 34 
A1BO5 H3  H16 H 0 1 N N N N N N 7.040  9.914  24.412 -5.311 -1.849 -0.885 H3  A1BO5 35 
A1BO5 H1  H17 H 0 1 N N N N N N 8.422  9.568  21.621 -4.794 -2.031 2.175  H1  A1BO5 36 
A1BO5 H2  H18 H 0 1 N N N N N N 10.004 10.166 22.226 -4.999 -0.280 2.421  H2  A1BO5 37 
A1BO5 H   H19 H 0 1 N N N N N N 9.014  9.062  23.240 -6.081 -1.157 1.311  H   A1BO5 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 
A1BO5 C   C1  SING N N 1  
A1BO5 C1  C2  DOUB Y N 2  
A1BO5 C2  C3  SING Y N 3  
A1BO5 C3  C4  DOUB Y N 4  
A1BO5 C4  C5  SING Y N 5  
A1BO5 C5  N   SING N N 6  
A1BO5 N   C6  SING N N 7  
A1BO5 C6  C7  SING N N 8  
A1BO5 C7  C8  SING N N 9  
A1BO5 C8  N1  SING N N 10 
A1BO5 C9  N1  SING N N 11 
A1BO5 C10 C9  SING N N 12 
A1BO5 C11 C10 SING N N 13 
A1BO5 N2  C11 SING N N 14 
A1BO5 O   C11 DOUB N N 15 
A1BO5 N1  C12 SING N N 16 
A1BO5 N   C12 SING N N 17 
A1BO5 C12 O1  DOUB N N 18 
A1BO5 C13 C5  DOUB Y N 19 
A1BO5 C1  C13 SING Y N 20 
A1BO5 C4  H5  SING N N 21 
A1BO5 C6  H6  SING N N 22 
A1BO5 C6  H7  SING N N 23 
A1BO5 C7  H9  SING N N 24 
A1BO5 C7  H8  SING N N 25 
A1BO5 C8  H10 SING N N 26 
A1BO5 C8  H11 SING N N 27 
A1BO5 C10 H14 SING N N 28 
A1BO5 C10 H15 SING N N 29 
A1BO5 C13 H18 SING N N 30 
A1BO5 C9  H13 SING N N 31 
A1BO5 C9  H12 SING N N 32 
A1BO5 N2  H17 SING N N 33 
A1BO5 N2  H16 SING N N 34 
A1BO5 C3  H4  SING N N 35 
A1BO5 C2  H3  SING N N 36 
A1BO5 C   H1  SING N N 37 
A1BO5 C   H2  SING N N 38 
A1BO5 C   H   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 
A1BO5 SMILES           ACDLabs              14.52   "Cc1cc(ccc1)N1CCCN(CCC(N)=O)C1=O"                                                                              
A1BO5 InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-11-4-2-5-12(10-11)17-8-3-7-16(14(17)19)9-6-13(15)18/h2,4-5,10H,3,6-9H2,1H3,(H2,15,18)" 
A1BO5 InChIKey         InChI                1.06    SQAKFKXNPUIJIK-UHFFFAOYSA-N                                                                                    
A1BO5 SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(c1)N2CCCN(CCC(N)=O)C2=O"                                                                              
A1BO5 SMILES           CACTVS               3.385   "Cc1cccc(c1)N2CCCN(CCC(N)=O)C2=O"                                                                              
A1BO5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)N2CCCN(C2=O)CCC(=O)N"                                                                              
A1BO5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)N2CCCN(C2=O)CCC(=O)N"                                                                              
# 
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 
A1BO5 "SYSTEMATIC NAME" ACDLabs              14.52   "3-[3-(3-methylphenyl)-2-oxo-1,3-diazinan-1-yl]propanamide"           
A1BO5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[3-(3-methylphenyl)-2-oxidanylidene-1,3-diazinan-1-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BO5 "Create component" 2025-01-10 RCSB 
A1BO5 "Initial release"  2025-02-26 RCSB 
# 
