data_A1CJR
# 
_chem_comp.id                                    A1CJR 
_chem_comp.name                                  "(3S)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Br N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-24 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        390.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJR 
_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        7IIZ 
_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 
A1CJR N2  N1  N  0 1 Y N N N N N -44.413 -29.403 5.494  -3.655 -1.883 -1.610 N2  A1CJR 1  
A1CJR C3  C1  C  0 1 N N S N N N -45.107 -30.702 0.845  0.074  1.894  -0.412 C3  A1CJR 2  
A1CJR C6  C2  C  0 1 Y N N N N N -44.720 -33.818 -1.186 2.715  -0.362 1.066  C6  A1CJR 3  
A1CJR C9  C3  C  0 1 Y N N N N N -46.576 -32.772 0.687  2.186  0.912  -1.330 C9  A1CJR 4  
A1CJR C12 C4  C  0 1 Y N N N N N -45.753 -29.189 5.171  -3.616 -1.397 -0.350 C12 A1CJR 5  
A1CJR C14 C5  C  0 1 Y N N N N N -46.559 -29.107 6.333  -4.615 -2.075 0.387  C14 A1CJR 6  
A1CJR C1  C6  C  0 1 N N N N N N -43.558 -31.824 2.610  -0.872 4.157  -0.046 C1  A1CJR 7  
A1CJR C10 C7  C  0 1 N N N N N N -45.656 -29.166 2.680  -1.780 0.313  -0.396 C10 A1CJR 8  
A1CJR C11 C8  C  0 1 Y N N N N N -46.444 -29.060 3.944  -2.843 -0.433 0.317  C11 A1CJR 9  
A1CJR C13 C9  C  0 1 Y N N N N N -44.448 -29.430 6.825  -4.587 -2.790 -1.698 C13 A1CJR 10 
A1CJR C15 C10 C  0 1 Y N N N N N -48.419 -28.804 5.145  -4.031 -0.864 2.248  C15 A1CJR 11 
A1CJR C2  C11 C  0 1 N N N N N N -43.672 -30.944 1.366  0.314  3.266  0.221  C2  A1CJR 12 
A1CJR C4  C12 C  0 1 Y N N N N N -45.449 -32.037 0.270  1.314  1.049  -0.266 C4  A1CJR 13 
A1CJR C5  C13 C  0 1 Y N N N N N -44.521 -32.561 -0.644 1.578  0.412  0.932  C5  A1CJR 14 
A1CJR C7  C14 C  0 1 Y N N N N N -45.850 -34.536 -0.794 3.588  -0.500 0.002  C7  A1CJR 15 
A1CJR C8  C15 C  0 1 Y N N N N N -46.784 -34.038 0.130  3.323  0.138  -1.196 C8  A1CJR 16 
A1CJR N1  N2  N  0 1 N N N N N N -45.826 -30.332 2.049  -1.048 1.235  0.261  N1  A1CJR 17 
A1CJR N3  N3  N  0 1 Y N N N N N -45.664 -29.266 7.371  -5.207 -2.945 -0.496 N3  A1CJR 18 
A1CJR N4  N4  N  0 1 Y N N N N N -47.904 -28.908 6.375  -4.783 -1.778 1.665  N4  A1CJR 19 
A1CJR N5  N5  N  0 1 Y N N N N N -47.790 -28.874 3.963  -3.088 -0.206 1.606  N5  A1CJR 20 
A1CJR O1  O1  O  0 1 N N N N N N -44.895 -28.282 2.287  -1.569 0.094  -1.572 O1  A1CJR 21 
A1CJR O2  O2  O  0 1 N N N N N N -44.033 -32.975 2.545  -1.843 3.716  -0.613 O2  A1CJR 22 
A1CJR O3  O3  O  0 1 N N N N N N -42.985 -31.319 3.597  -0.849 5.440  0.347  O3  A1CJR 23 
A1CJR BR1 BR1 BR 0 0 N N N N N N -46.073 -36.234 -1.558 5.144  -1.559 0.186  BR1 A1CJR 24 
A1CJR H3  H2  H  0 1 N N N N N N -45.124 -29.910 0.082  -0.159 2.018  -1.470 H3  A1CJR 25 
A1CJR H5  H3  H  0 1 N N N N N N -44.018 -34.233 -1.895 2.924  -0.856 2.004  H5  A1CJR 26 
A1CJR H7  H4  H  0 1 N N N N N N -47.261 -32.369 1.418  1.978  1.410  -2.266 H7  A1CJR 27 
A1CJR H9  H5  H  0 1 N N N N N N -43.561 -29.574 7.423  -4.832 -3.339 -2.595 H9  A1CJR 28 
A1CJR H11 H6  H  0 1 N N N N N N -49.486 -28.642 5.098  -4.196 -0.647 3.293  H11 A1CJR 29 
A1CJR H2  H7  H  0 1 N N N N N N -43.096 -31.422 0.560  0.448  3.151  1.296  H2  A1CJR 30 
A1CJR H1  H8  H  0 1 N N N N N N -43.229 -29.965 1.603  1.209  3.714  -0.211 H1  A1CJR 31 
A1CJR H4  H9  H  0 1 N N N N N N -43.653 -31.983 -0.924 0.896  0.520  1.762  H4  A1CJR 32 
A1CJR H6  H10 H  0 1 N N N N N N -47.649 -34.623 0.406  4.004  0.030  -2.027 H6  A1CJR 33 
A1CJR H8  H11 H  0 1 N N N N N N -46.484 -30.984 2.427  -1.264 1.463  1.178  H8  A1CJR 34 
A1CJR H10 H12 H  0 1 N N N N N N -45.880 -29.260 8.347  -5.932 -3.557 -0.299 H10 A1CJR 35 
A1CJR H13 H13 H  0 1 N N N N N N -42.962 -31.950 4.307  -1.633 5.972  0.154  H13 A1CJR 36 
# 
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 
A1CJR BR1 C7  SING N N 1  
A1CJR C6  C7  DOUB Y N 2  
A1CJR C6  C5  SING Y N 3  
A1CJR C7  C8  SING Y N 4  
A1CJR C5  C4  DOUB Y N 5  
A1CJR C8  C9  DOUB Y N 6  
A1CJR C4  C9  SING Y N 7  
A1CJR C4  C3  SING N N 8  
A1CJR C3  C2  SING N N 9  
A1CJR C3  N1  SING N N 10 
A1CJR C2  C1  SING N N 11 
A1CJR N1  C10 SING N N 12 
A1CJR O1  C10 DOUB N N 13 
A1CJR O2  C1  DOUB N N 14 
A1CJR C1  O3  SING N N 15 
A1CJR C10 C11 SING N N 16 
A1CJR C11 N5  DOUB Y N 17 
A1CJR C11 C12 SING Y N 18 
A1CJR N5  C15 SING Y N 19 
A1CJR C15 N4  DOUB Y N 20 
A1CJR C12 N2  SING Y N 21 
A1CJR C12 C14 DOUB Y N 22 
A1CJR N2  C13 DOUB Y N 23 
A1CJR C14 N4  SING Y N 24 
A1CJR C14 N3  SING Y N 25 
A1CJR C13 N3  SING Y N 26 
A1CJR C3  H3  SING N N 27 
A1CJR C6  H5  SING N N 28 
A1CJR C9  H7  SING N N 29 
A1CJR C13 H9  SING N N 30 
A1CJR C15 H11 SING N N 31 
A1CJR C2  H2  SING N N 32 
A1CJR C2  H1  SING N N 33 
A1CJR C5  H4  SING N N 34 
A1CJR C8  H6  SING N N 35 
A1CJR N1  H8  SING N N 36 
A1CJR N3  H10 SING N N 37 
A1CJR O3  H13 SING N N 38 
# 
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 
A1CJR SMILES           ACDLabs              14.52   "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cnc12"                                                                                                                
A1CJR InChI            InChI                1.06    "InChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m0/s1" 
A1CJR InChIKey         InChI                1.06    SHPMZPONFDRNOU-JTQLQIEISA-N                                                                                                                                   
A1CJR SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3"                                                                                                            
A1CJR SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3"                                                                                                             
A1CJR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2)Br"                                                                                                          
A1CJR SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C(CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2)Br"                                                                                                              
# 
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 
A1CJR "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid"      
A1CJR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(4-bromophenyl)-3-(9~{H}-purin-6-ylcarbonylamino)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CJR "Create component" 2025-07-24 RCSB 
A1CJR "Initial release"  2025-09-17 RCSB 
# 
