data_A1CJ3
# 
_chem_comp.id                                    A1CJ3 
_chem_comp.name                                  "(3S)-3-(4-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 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                        324.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJ3 
_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        7IJ6 
_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 
A1CJ3 N2  N1  N 0 1 Y N N N N N -48.866 -28.978 3.079  -2.217 -0.553 -1.508 N2  A1CJ3 1  
A1CJ3 C3  C1  C 0 1 Y N N N N N -43.109 -26.580 0.133  3.391  1.856  -1.367 C3  A1CJ3 2  
A1CJ3 C6  C2  C 0 1 N N S N N N -44.776 -29.281 2.326  1.608  -0.952 0.419  C6  A1CJ3 3  
A1CJ3 C9  C3  C 0 1 N N N N N N -46.595 -28.962 4.017  -0.674 -0.101 0.338  C9  A1CJ3 4  
A1CJ3 C12 C4  C 0 1 Y N N N N N -50.153 -29.043 5.423  -4.302 0.749  -0.368 C12 A1CJ3 5  
A1CJ3 C14 C5  C 0 1 Y N N N N N -48.323 -29.039 6.840  -3.233 1.402  1.558  C14 A1CJ3 6  
A1CJ3 C17 C6  C 0 1 Y N N N N N -45.517 -26.436 -0.169 4.119  1.824  0.913  C17 A1CJ3 7  
A1CJ3 C1  C7  C 0 1 N N N N N N -44.038 -24.828 -1.446 5.080  3.548  -0.626 C1  A1CJ3 8  
A1CJ3 C10 C8  C 0 1 Y N N N N N -48.091 -28.990 4.187  -1.998 0.001  -0.317 C10 A1CJ3 9  
A1CJ3 C11 C9  C 0 1 Y N N N N N -50.199 -28.992 3.203  -3.393 -0.465 -2.094 C11 A1CJ3 10 
A1CJ3 C13 C10 C 0 1 Y N N N N N -48.728 -29.017 5.458  -3.057 0.682  0.302  C13 A1CJ3 11 
A1CJ3 C15 C11 C 0 1 Y N N N N N -49.476 -29.071 7.586  -4.505 1.841  1.581  C15 A1CJ3 12 
A1CJ3 C16 C12 C 0 1 Y N N N N N -45.689 -27.506 0.731  3.293  0.744  1.161  C16 A1CJ3 13 
A1CJ3 C2  C13 C 0 1 Y N N N N N -44.224 -25.969 -0.472 4.171  2.378  -0.352 C2  A1CJ3 14 
A1CJ3 C4  C14 C 0 1 Y N N N N N -43.280 -27.644 1.041  2.557  0.783  -1.117 C4  A1CJ3 15 
A1CJ3 C5  C15 C 0 1 Y N N N N N -44.573 -28.120 1.346  2.508  0.226  0.148  C5  A1CJ3 16 
A1CJ3 C7  C16 C 0 1 N N N N N N -44.420 -30.665 1.720  2.276  -2.231 -0.090 C7  A1CJ3 17 
A1CJ3 C8  C17 C 0 1 N N N N N N -44.007 -31.753 2.719  1.442  -3.423 0.303  C8  A1CJ3 18 
A1CJ3 N1  N2  N 0 1 N N N N N N -46.163 -29.269 2.781  0.331  -0.760 -0.273 N1  A1CJ3 19 
A1CJ3 N3  N3  N 0 1 Y N N N N N -50.941 -29.031 4.312  -4.416 0.165  -1.552 N3  A1CJ3 20 
A1CJ3 N4  N4  N 0 1 Y N N N N N -50.565 -29.077 6.736  -5.153 1.459  0.438  N4  A1CJ3 21 
A1CJ3 O1  O1  O 0 1 N N N N N N -43.071 -31.516 3.515  1.775  -4.648 -0.133 O1  A1CJ3 22 
A1CJ3 O2  O2  O 0 1 N N N N N N -45.842 -28.665 4.948  -0.492 0.411  1.425  O2  A1CJ3 23 
A1CJ3 O3  O3  O 0 1 N N N N N N -44.629 -32.830 2.641  0.473  -3.276 1.010  O3  A1CJ3 24 
A1CJ3 H4  H1  H 0 1 N N N N N N -42.114 -26.230 -0.101 3.429  2.291  -2.355 H4  A1CJ3 25 
A1CJ3 H6  H2  H 0 1 N N N N N N -44.116 -29.114 3.190  1.432  -1.035 1.491  H6  A1CJ3 26 
A1CJ3 H11 H3  H 0 1 N N N N N N -47.311 -29.032 7.216  -2.487 1.552  2.323  H11 A1CJ3 27 
A1CJ3 H15 H4  H 0 1 N N N N N N -46.379 -25.973 -0.627 4.732  2.228  1.705  H15 A1CJ3 28 
A1CJ3 H3  H5  H 0 1 N N N N N N -44.050 -23.873 -0.900 6.057  3.182  -0.944 H3  A1CJ3 29 
A1CJ3 H2  H6  H 0 1 N N N N N N -43.074 -24.941 -1.964 4.650  4.166  -1.414 H2  A1CJ3 30 
A1CJ3 H1  H7  H 0 1 N N N N N N -44.854 -24.839 -2.184 5.192  4.141  0.281  H1  A1CJ3 31 
A1CJ3 H10 H8  H 0 1 N N N N N N -50.752 -28.968 2.275  -3.525 -0.929 -3.060 H10 A1CJ3 32 
A1CJ3 H12 H9  H 0 1 N N N N N N -49.524 -29.089 8.665  -4.949 2.411  2.384  H12 A1CJ3 33 
A1CJ3 H14 H10 H 0 1 N N N N N N -46.684 -27.861 0.954  3.262  0.303  2.147  H14 A1CJ3 34 
A1CJ3 H5  H11 H 0 1 N N N N N N -42.417 -28.097 1.506  1.944  0.379  -1.908 H5  A1CJ3 35 
A1CJ3 H7  H12 H 0 1 N N N N N N -45.302 -31.029 1.172  2.362  -2.189 -1.175 H7  A1CJ3 36 
A1CJ3 H8  H13 H 0 1 N N N N N N -43.586 -30.520 1.017  3.269  -2.322 0.350  H8  A1CJ3 37 
A1CJ3 H9  H14 H 0 1 N N N N N N -46.861 -29.513 2.107  0.208  -1.107 -1.170 H9  A1CJ3 38 
A1CJ3 H13 H15 H 0 1 N N N N N N -51.519 -29.102 7.033  -6.078 1.661  0.229  H13 A1CJ3 39 
A1CJ3 H16 H16 H 0 1 N N N N N N -42.908 -32.284 4.050  1.210  -5.382 0.146  H16 A1CJ3 40 
# 
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 
A1CJ3 C1  C2  SING N N 1  
A1CJ3 C2  C17 DOUB Y N 2  
A1CJ3 C2  C3  SING Y N 3  
A1CJ3 C17 C16 SING Y N 4  
A1CJ3 C3  C4  DOUB Y N 5  
A1CJ3 C16 C5  DOUB Y N 6  
A1CJ3 C4  C5  SING Y N 7  
A1CJ3 C5  C6  SING N N 8  
A1CJ3 C7  C6  SING N N 9  
A1CJ3 C7  C8  SING N N 10 
A1CJ3 C6  N1  SING N N 11 
A1CJ3 O3  C8  DOUB N N 12 
A1CJ3 C8  O1  SING N N 13 
A1CJ3 N1  C9  SING N N 14 
A1CJ3 N2  C11 DOUB Y N 15 
A1CJ3 N2  C10 SING Y N 16 
A1CJ3 C11 N3  SING Y N 17 
A1CJ3 C9  C10 SING N N 18 
A1CJ3 C9  O2  DOUB N N 19 
A1CJ3 C10 C13 DOUB Y N 20 
A1CJ3 N3  C12 DOUB Y N 21 
A1CJ3 C12 C13 SING Y N 22 
A1CJ3 C12 N4  SING Y N 23 
A1CJ3 C13 C14 SING Y N 24 
A1CJ3 N4  C15 SING Y N 25 
A1CJ3 C14 C15 DOUB Y N 26 
A1CJ3 C3  H4  SING N N 27 
A1CJ3 C6  H6  SING N N 28 
A1CJ3 C14 H11 SING N N 29 
A1CJ3 C17 H15 SING N N 30 
A1CJ3 C1  H3  SING N N 31 
A1CJ3 C1  H2  SING N N 32 
A1CJ3 C1  H1  SING N N 33 
A1CJ3 C11 H10 SING N N 34 
A1CJ3 C15 H12 SING N N 35 
A1CJ3 C16 H14 SING N N 36 
A1CJ3 C4  H5  SING N N 37 
A1CJ3 C7  H7  SING N N 38 
A1CJ3 C7  H8  SING N N 39 
A1CJ3 N1  H9  SING N N 40 
A1CJ3 N4  H13 SING N N 41 
A1CJ3 O1  H16 SING N N 42 
# 
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 
A1CJ3 SMILES           ACDLabs              14.52   "Cc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                               
A1CJ3 InChI            InChI                1.06    "InChI=1S/C17H16N4O3/c1-10-2-4-11(5-3-10)13(8-14(22)23)21-17(24)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1" 
A1CJ3 InChIKey         InChI                1.06    TXPLYWXNXJKSIH-ZDUSSCGKSA-N                                                                                                                                 
A1CJ3 SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23"                                                                                                           
A1CJ3 SMILES           CACTVS               3.385   "Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23"                                                                                                            
A1CJ3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                           
A1CJ3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                               
# 
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 
A1CJ3 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(4-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"      
A1CJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(4-methylphenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-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 
A1CJ3 "Create component" 2025-07-24 RCSB 
A1CJ3 "Initial release"  2025-09-17 RCSB 
# 
