data_A1IR3
# 
_chem_comp.id                                    A1IR3 
_chem_comp.name                                  "6-cyclopropyl-3-phenyl-1~{H}-pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-16 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        228.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR3 
_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        9H2T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IR3 C13  C1  C 0 1 Y N N N N N -21.954 31.813 -23.866 3.809  0.225  -1.276 C13  A1IR3 1  
A1IR3 C15  C2  C 0 1 Y N N N N N -23.348 32.057 -26.119 3.896  0.203  1.120  C15  A1IR3 2  
A1IR3 C02  C3  C 0 1 N N N N N N -21.881 27.592 -26.087 -0.382 0.981  0.081  C02  A1IR3 3  
A1IR3 C04  C4  C 0 1 N N N N N N -23.167 25.460 -25.765 -2.331 -0.345 0.142  C04  A1IR3 4  
A1IR3 C05  C5  C 0 1 N N N N N N -23.195 23.997 -26.107 -3.833 -0.444 0.196  C05  A1IR3 5  
A1IR3 C06  C6  C 0 1 N N N N N N -22.789 23.471 -27.482 -4.619 0.846  0.438  C06  A1IR3 6  
A1IR3 C07  C7  C 0 1 N N N N N N -21.999 23.080 -26.238 -4.625 0.196  -0.947 C07  A1IR3 7  
A1IR3 C08  C8  C 0 1 N N N N N N -24.217 26.135 -24.959 -1.577 -1.465 0.106  C08  A1IR3 8  
A1IR3 C09  C9  C 0 1 N N N N N N -24.052 27.597 -24.730 -0.168 -1.345 0.056  C09  A1IR3 9  
A1IR3 C11  C10 C 0 1 Y N N N N N -22.762 29.692 -25.100 1.787  0.011  -0.004 C11  A1IR3 10 
A1IR3 C12  C11 C 0 1 Y N N N N N -22.025 30.296 -23.925 2.435  0.091  -1.230 C12  A1IR3 11 
A1IR3 C14  C12 C 0 1 Y N N N N N -22.608 32.677 -24.943 4.539  0.278  -0.102 C14  A1IR3 12 
A1IR3 C16  C13 C 0 1 Y N N N N N -23.415 30.542 -26.185 2.522  0.075  1.172  C16  A1IR3 13 
A1IR3 N03  N1  N 0 1 N N N N N N -22.027 26.157 -26.317 -1.723 0.882  0.129  N03  A1IR3 14 
A1IR3 N10  N2  N 0 1 N N N N N N -22.903 28.279 -25.284 0.393  -0.119 0.045  N10  A1IR3 15 
A1IR3 O01  O1  O 0 1 N N N N N N -20.950 28.187 -26.522 0.137  2.080  0.065  O01  A1IR3 16 
A1IR3 O17  O2  O 0 1 N N N N N N -24.841 28.224 -24.094 0.532  -2.341 0.023  O17  A1IR3 17 
A1IR3 H131 H1  H 0 0 N N N N N N -21.432 32.288 -23.049 4.313  0.283  -2.228 H131 A1IR3 18 
A1IR3 H151 H2  H 0 0 N N N N N N -23.808 32.672 -26.878 4.468  0.253  2.034  H151 A1IR3 19 
A1IR3 H051 H3  H 0 0 N N N N N N -24.081 23.483 -25.706 -4.228 -1.363 0.629  H051 A1IR3 20 
A1IR3 H062 H4  H 0 0 N N N N N N -23.415 22.726 -27.994 -5.531 0.777  1.031  H062 A1IR3 21 
A1IR3 H061 H5  H 0 0 N N N N N N -22.347 24.152 -28.225 -4.049 1.767  0.558  H061 A1IR3 22 
A1IR3 H071 H6  H 0 0 N N N N N N -20.984 23.476 -26.085 -4.058 0.688  -1.737 H071 A1IR3 23 
A1IR3 H072 H7  H 0 0 N N N N N N -22.052 22.050 -25.855 -5.541 -0.302 -1.265 H072 A1IR3 24 
A1IR3 H081 H8  H 0 0 N N N N N N -25.060 25.591 -24.558 -2.044 -2.439 0.115  H081 A1IR3 25 
A1IR3 H121 H9  H 0 0 N N N N N N -21.571 29.678 -23.164 1.865  0.050  -2.146 H121 A1IR3 26 
A1IR3 H141 H10 H 0 0 N N N N N N -22.544 33.752 -24.868 5.614  0.378  -0.141 H141 A1IR3 27 
A1IR3 H161 H11 H 0 0 N N N N N N -23.928 30.063 -27.006 2.020  0.025  2.126  H161 A1IR3 28 
A1IR3 H031 H12 H 0 0 N N N N N N -21.344 25.660 -26.852 -2.264 1.686  0.155  H031 A1IR3 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 
A1IR3 O01 C02  DOUB N N 1  
A1IR3 C02 N10  SING N N 2  
A1IR3 C02 N03  SING N N 3  
A1IR3 N03 C04  SING N N 4  
A1IR3 C04 C05  SING N N 5  
A1IR3 C04 C08  DOUB N N 6  
A1IR3 C05 C07  SING N N 7  
A1IR3 C05 C06  SING N N 8  
A1IR3 C06 C07  SING N N 9  
A1IR3 C08 C09  SING N N 10 
A1IR3 C09 N10  SING N N 11 
A1IR3 C09 O17  DOUB N N 12 
A1IR3 N10 C11  SING N N 13 
A1IR3 C11 C16  DOUB Y N 14 
A1IR3 C11 C12  SING Y N 15 
A1IR3 C12 C13  DOUB Y N 16 
A1IR3 C13 C14  SING Y N 17 
A1IR3 C14 C15  DOUB Y N 18 
A1IR3 C15 C16  SING Y N 19 
A1IR3 C13 H131 SING N N 20 
A1IR3 C15 H151 SING N N 21 
A1IR3 C05 H051 SING N N 22 
A1IR3 C06 H062 SING N N 23 
A1IR3 C06 H061 SING N N 24 
A1IR3 C07 H071 SING N N 25 
A1IR3 C07 H072 SING N N 26 
A1IR3 C08 H081 SING N N 27 
A1IR3 C12 H121 SING N N 28 
A1IR3 C14 H141 SING N N 29 
A1IR3 C16 H161 SING N N 30 
A1IR3 N03 H031 SING N N 31 
# 
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 
A1IR3 InChI            InChI                1.06  "InChI=1S/C13H12N2O2/c16-12-8-11(9-6-7-9)14-13(17)15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,17)" 
A1IR3 InChIKey         InChI                1.06  YSTWXKANMCMRMR-UHFFFAOYSA-N                                                                        
A1IR3 SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=CC(=O)N1c2ccccc2)C3CC3"                                                                   
A1IR3 SMILES           CACTVS               3.385 "O=C1NC(=CC(=O)N1c2ccccc2)C3CC3"                                                                   
A1IR3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C(=O)C=C(NC2=O)C3CC3"                                                                 
A1IR3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C(=O)C=C(NC2=O)C3CC3"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IR3 
_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        "6-cyclopropyl-3-phenyl-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 
A1IR3 "Create component" 2024-10-16 PDBE 
A1IR3 "Initial release"  2025-08-27 RCSB 
# 
