data_A1BD3
# 
_chem_comp.id                                    A1BD3 
_chem_comp.name                                  enprofylline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-22 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        194.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD3 
_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        9E1D 
_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 
A1BD3 N1  N1  N 0 1 Y N N N N N 173.385 228.969 247.622 -2.315 1.582  0.118  N1  A1BD3 1  
A1BD3 N3  N2  N 0 1 N N N N N N 176.080 229.048 250.212 0.683  -0.214 -0.333 N3  A1BD3 2  
A1BD3 C4  C1  C 0 1 Y N N N N N 174.925 229.302 249.363 -0.278 0.776  -0.212 C4  A1BD3 3  
A1BD3 C5  C2  C 0 1 N N N N N N 176.399 229.944 251.316 2.076  0.147  -0.608 C5  A1BD3 4  
A1BD3 C6  C3  C 0 1 N N N N N N 175.973 229.430 252.692 2.820  0.351  0.713  C6  A1BD3 5  
A1BD3 C7  C4  C 0 1 N N N N N N 176.981 229.854 253.760 4.275  0.728  0.426  C7  A1BD3 6  
A1BD3 C8  C5  C 0 1 N N N N N N 176.951 227.883 249.912 0.338  -1.509 -0.199 C8  A1BD3 7  
A1BD3 C1  C6  C 0 1 N N N N N N 175.464 227.268 247.954 -1.909 -0.961 0.183  C1  A1BD3 8  
A1BD3 C2  C7  C 0 1 Y N N N N N 174.609 228.448 248.268 -1.592 0.408  0.049  C2  A1BD3 9  
A1BD3 C3  C8  C 0 1 Y N N N N N 173.099 230.041 248.362 -1.449 2.592  -0.096 C3  A1BD3 10 
A1BD3 N2  N3  N 0 1 Y N N N N N 173.964 230.215 249.327 -0.248 2.109  -0.290 N2  A1BD3 11 
A1BD3 N4  N4  N 0 1 N N N N N N 176.624 226.990 248.772 -0.929 -1.879 0.054  N4  A1BD3 12 
A1BD3 O1  O1  O 0 1 N N N N N N 175.144 226.434 246.877 -3.053 -1.308 0.412  O1  A1BD3 13 
A1BD3 O2  O2  O 0 1 N N N N N N 178.072 227.622 250.707 1.195  -2.365 -0.310 O2  A1BD3 14 
A1BD3 H1  H1  H 0 1 N N N N N N 172.895 228.608 246.829 -3.267 1.664  0.284  H1  A1BD3 15 
A1BD3 H2  H2  H 0 1 N N N N N N 177.488 230.099 251.329 2.553  -0.652 -1.175 H2  A1BD3 16 
A1BD3 H3  H3  H 0 1 N N N N N N 175.894 230.904 251.136 2.104  1.070  -1.187 H3  A1BD3 17 
A1BD3 H4  H4  H 0 1 N N N N N N 174.985 229.844 252.943 2.343  1.150  1.280  H4  A1BD3 18 
A1BD3 H5  H5  H 0 1 N N N N N N 175.915 228.332 252.666 2.792  -0.572 1.292  H5  A1BD3 19 
A1BD3 H6  H6  H 0 1 N N N N N N 176.658 229.476 254.741 4.805  0.873  1.367  H6  A1BD3 20 
A1BD3 H7  H7  H 0 1 N N N N N N 177.970 229.440 253.515 4.752  -0.071 -0.141 H7  A1BD3 21 
A1BD3 H8  H8  H 0 1 N N N N N N 177.041 230.952 253.792 4.303  1.651  -0.154 H8  A1BD3 22 
A1BD3 H9  H9  H 0 1 N N N N N N 172.253 230.689 248.185 -1.707 3.640  -0.106 H9  A1BD3 23 
A1BD3 H11 H11 H 0 1 N N N N N N 177.203 226.200 248.571 -1.142 -2.821 0.145  H11 A1BD3 24 
# 
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 
A1BD3 O1 C1  DOUB N N 1  
A1BD3 N1 C2  SING Y N 2  
A1BD3 N1 C3  SING Y N 3  
A1BD3 C1 C2  SING N N 4  
A1BD3 C1 N4  SING N N 5  
A1BD3 C2 C4  DOUB Y N 6  
A1BD3 C3 N2  DOUB Y N 7  
A1BD3 N4 C8  SING N N 8  
A1BD3 N2 C4  SING Y N 9  
A1BD3 C4 N3  SING N N 10 
A1BD3 C8 N3  SING N N 11 
A1BD3 C8 O2  DOUB N N 12 
A1BD3 N3 C5  SING N N 13 
A1BD3 C5 C6  SING N N 14 
A1BD3 C6 C7  SING N N 15 
A1BD3 N1 H1  SING N N 16 
A1BD3 C5 H2  SING N N 17 
A1BD3 C5 H3  SING N N 18 
A1BD3 C6 H4  SING N N 19 
A1BD3 C6 H5  SING N N 20 
A1BD3 C7 H6  SING N N 21 
A1BD3 C7 H7  SING N N 22 
A1BD3 C7 H8  SING N N 23 
A1BD3 C3 H9  SING N N 24 
A1BD3 N4 H11 SING N N 25 
# 
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 
A1BD3 SMILES           ACDLabs              14.52   "O=C1NC(=O)N(CCC)c2nc[NH]c21"                                                                  
A1BD3 InChI            InChI                1.06    "InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)" 
A1BD3 InChIKey         InChI                1.06    SIQPXVQCUCHWDI-UHFFFAOYSA-N                                                                    
A1BD3 SMILES_CANONICAL CACTVS               3.385   "CCCN1C(=O)NC(=O)c2[nH]cnc12"                                                                  
A1BD3 SMILES           CACTVS               3.385   "CCCN1C(=O)NC(=O)c2[nH]cnc12"                                                                  
A1BD3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCN1c2c([nH]cn2)C(=O)NC1=O"                                                                  
A1BD3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCN1c2c([nH]cn2)C(=O)NC1=O"                                                                  
# 
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 
A1BD3 "SYSTEMATIC NAME" ACDLabs              14.52   3-propyl-3,7-dihydro-1H-purine-2,6-dione 
A1BD3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-propyl-7~{H}-purine-2,6-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 
A1BD3 "Create component" 2024-10-22 RCSB 
A1BD3 "Initial release"  2024-10-30 RCSB 
# 
