data_A1H9X
# 
_chem_comp.id                                    A1H9X 
_chem_comp.name                                  "5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        217.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9X 
_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        9F5D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H9X N1  N1  N 0 1 N N N N N N -0.910 -10.436 31.050 3.375  1.398  -0.001 N1  A1H9X 1  
A1H9X N3  N2  N 0 1 N N N N N N -0.601 -8.147  31.044 3.200  -0.938 0.007  N3  A1H9X 2  
A1H9X C4  C1  C 0 1 N N N N N N -4.290 -9.568  28.441 -1.000 -0.680 -0.001 C4  A1H9X 3  
A1H9X C5  C2  C 0 1 Y N N N N N -4.481 -10.967 27.903 -2.456 -0.289 -0.000 C5  A1H9X 4  
A1H9X C6  C3  C 0 1 Y N N N N N -4.858 -11.175 26.586 -3.124 -0.109 -1.197 C6  A1H9X 5  
A1H9X C7  C4  C 0 1 Y N N N N N -5.039 -12.460 26.101 -4.459 0.249  -1.196 C7  A1H9X 6  
A1H9X C8  C5  C 0 1 Y N N N N N -4.846 -13.545 26.925 -5.127 0.426  0.002  C8  A1H9X 7  
A1H9X C10 C6  C 0 1 Y N N N N N -4.291 -12.069 28.723 -3.125 -0.117 1.197  C10 A1H9X 8  
A1H9X C1  C7  C 0 1 N N N N N N -0.297 -9.353  31.615 3.948  0.181  0.002  C1  A1H9X 9  
A1H9X C11 C8  C 0 1 N N N N N N -1.454 -7.936  29.981 1.854  -0.859 -0.003 C11 A1H9X 10 
A1H9X C2  C9  C 0 1 N N N N N N -1.762 -10.340 30.025 2.007  1.527  0.000  C2  A1H9X 11 
A1H9X C3  C10 C 0 1 N N N N N N -2.056 -9.129  29.448 1.231  0.418  -0.001 C3  A1H9X 12 
A1H9X C9  C11 C 0 1 Y N N N N N -4.474 -13.352 28.233 -4.459 0.245  1.198  C9  A1H9X 13 
A1H9X N2  N3  N 0 1 N N N N N N -2.938 -9.048  28.398 -0.171 0.528  -0.000 N2  A1H9X 14 
A1H9X O1  O1  O 0 1 N N N N N N 0.474  -9.447  32.562 5.161  0.090  0.001  O1  A1H9X 15 
A1H9X O2  O2  O 0 1 N N N N N N -1.632 -6.786  29.576 1.179  -1.872 -0.009 O2  A1H9X 16 
A1H9X H1  H1  H 0 1 N N N N N N -0.712 -11.343 31.421 3.932  2.191  0.000  H1  A1H9X 17 
A1H9X H11 H2  H 0 1 N N N N N N -0.161 -7.339  31.436 3.632  -1.807 0.009  H11 A1H9X 18 
A1H9X H4  H3  H 0 1 N N N N N N -4.619 -9.564  29.491 -0.782 -1.271 0.888  H4  A1H9X 19 
A1H9X H5  H4  H 0 1 N N N N N N -4.929 -8.892  27.854 -0.783 -1.269 -0.892 H5  A1H9X 20 
A1H9X H6  H5  H 0 1 N N N N N N -5.012 -10.329 25.933 -2.603 -0.247 -2.132 H6  A1H9X 21 
A1H9X H7  H6  H 0 1 N N N N N N -5.333 -12.611 25.073 -4.981 0.391  -2.131 H7  A1H9X 22 
A1H9X H8  H7  H 0 1 N N N N N N -4.987 -14.546 26.544 -6.169 0.707  0.002  H8  A1H9X 23 
A1H9X H10 H8  H 0 1 N N N N N N -3.998 -11.926 29.753 -2.604 -0.262 2.132  H10 A1H9X 24 
A1H9X H2  H9  H 0 1 N N N N N N -2.230 -11.235 29.642 1.554  2.507  0.002  H2  A1H9X 25 
A1H9X H9  H10 H 0 1 N N N N N N -4.324 -14.203 28.881 -4.980 0.384  2.134  H9  A1H9X 26 
A1H9X H3  H11 H 0 1 N N N N N N -3.027 -8.074  28.192 -0.589 1.403  0.001  H3  A1H9X 27 
# 
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 
A1H9X O1  C1  DOUB N N 1  
A1H9X C1  N1  SING N N 2  
A1H9X N1  C2  SING N N 3  
A1H9X C2  C3  DOUB N N 4  
A1H9X C3  N2  SING N N 5  
A1H9X N2  C4  SING N N 6  
A1H9X C4  C5  SING N N 7  
A1H9X C5  C6  DOUB Y N 8  
A1H9X C6  C7  SING Y N 9  
A1H9X C7  C8  DOUB Y N 10 
A1H9X C8  C9  SING Y N 11 
A1H9X C9  C10 DOUB Y N 12 
A1H9X C3  C11 SING N N 13 
A1H9X C11 O2  DOUB N N 14 
A1H9X C11 N3  SING N N 15 
A1H9X C1  N3  SING N N 16 
A1H9X C5  C10 SING Y N 17 
A1H9X N1  H1  SING N N 18 
A1H9X N3  H11 SING N N 19 
A1H9X C4  H4  SING N N 20 
A1H9X C4  H5  SING N N 21 
A1H9X C6  H6  SING N N 22 
A1H9X C7  H7  SING N N 23 
A1H9X C8  H8  SING N N 24 
A1H9X C10 H10 SING N N 25 
A1H9X C2  H2  SING N N 26 
A1H9X C9  H9  SING N N 27 
A1H9X N2  H3  SING N N 28 
# 
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 
A1H9X InChI            InChI                1.06  "InChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16)" 
A1H9X InChIKey         InChI                1.06  PBRBBWKUUQNONR-UHFFFAOYSA-N                                                                        
A1H9X SMILES_CANONICAL CACTVS               3.385 "O=C1NC=C(NCc2ccccc2)C(=O)N1"                                                                      
A1H9X SMILES           CACTVS               3.385 "O=C1NC=C(NCc2ccccc2)C(=O)N1"                                                                      
A1H9X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC2=CNC(=O)NC2=O"                                                                      
A1H9X SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC2=CNC(=O)NC2=O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H9X 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9X "Create component" 2024-04-29 PDBE 
A1H9X "Initial release"  2024-05-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9X 
_pdbx_chem_comp_synonyms.name         "5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
