data_A1CJ8
# 
_chem_comp.id                                    A1CJ8 
_chem_comp.name                                  "(3S)-3-(pyridin-3-yl)-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                               "C15 H13 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                        311.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJ8 
_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        7IJC 
_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 
A1CJ8 N2  N1  N 0 1 Y N N N N N -48.496 -29.193 2.309  -2.204 -1.608 0.575  N2  A1CJ8 1  
A1CJ8 C3  C1  C 0 1 N N S N N N -44.412 -29.290 1.813  1.523  0.404  -0.170 C3  A1CJ8 2  
A1CJ8 C6  C2  C 0 1 Y N N N N N -49.828 -29.212 2.379  -3.339 -2.247 0.775  C6  A1CJ8 3  
A1CJ8 C9  C3  C 0 1 Y N N N N N -48.100 -28.847 6.075  -3.832 1.562  -0.674 C9  A1CJ8 4  
A1CJ8 C12 C4  C 0 1 Y N N N N N -42.944 -27.478 0.803  3.586  -0.528 -1.258 C12 A1CJ8 5  
A1CJ8 C14 C5  C 0 1 Y N N N N N -43.951 -25.870 -0.701 4.559  -2.527 -0.389 C14 A1CJ8 6  
A1CJ8 C1  C6  C 0 1 N N N N N N -43.817 -31.725 2.263  3.080  2.206  0.522  C1  A1CJ8 7  
A1CJ8 C10 C7  C 0 1 Y N N N N N -49.287 -28.809 6.766  -5.177 1.555  -0.718 C10 A1CJ8 8  
A1CJ8 C11 C8  C 0 1 Y N N N N N -44.209 -28.078 0.920  2.619  -0.625 -0.269 C11 A1CJ8 9  
A1CJ8 C13 C9  C 0 1 Y N N N N N -42.810 -26.352 -0.027 4.572  -1.501 -1.315 C13 A1CJ8 10 
A1CJ8 C15 C10 C 0 1 Y N N N N N -45.293 -27.515 0.203  2.673  -1.678 0.624  C15 A1CJ8 11 
A1CJ8 C2  C11 C 0 1 N N N N N N -43.966 -30.628 1.196  1.867  1.411  0.930  C2  A1CJ8 12 
A1CJ8 C4  C12 C 0 1 N N N N N N -46.297 -29.063 3.376  -0.912 0.353  -0.117 C4  A1CJ8 13 
A1CJ8 C5  C13 C 0 1 Y N N N N N -47.789 -29.097 3.456  -2.191 -0.361 0.107  C5  A1CJ8 14 
A1CJ8 C7  C14 C 0 1 Y N N N N N -49.876 -29.019 4.602  -4.611 -0.470 0.062  C7  A1CJ8 15 
A1CJ8 C8  C15 C 0 1 Y N N N N N -48.460 -28.981 4.693  -3.419 0.258  -0.169 C8  A1CJ8 16 
A1CJ8 N1  N2  N 0 1 N N N N N N -45.815 -29.349 2.169  0.257  -0.259 0.153  N1  A1CJ8 17 
A1CJ8 N3  N3  N 0 1 Y N N N N N -50.600 -29.147 3.460  -4.516 -1.707 0.530  N3  A1CJ8 18 
A1CJ8 N4  N4  N 0 1 Y N N N N N -50.347 -28.916 5.888  -5.653 0.348  -0.282 N4  A1CJ8 19 
A1CJ8 N5  N5  N 0 1 Y N N N N N -45.178 -26.429 -0.592 3.630  -2.582 0.544  N5  A1CJ8 20 
A1CJ8 O1  O1  O 0 1 N N N N N N -44.478 -32.774 2.127  3.542  2.077  -0.588 O1  A1CJ8 21 
A1CJ8 O2  O2  O 0 1 N N N N N N -45.598 -28.768 4.343  -0.919 1.490  -0.545 O2  A1CJ8 22 
A1CJ8 O3  O3  O 0 1 N N N N N N -43.019 -31.537 3.204  3.649  3.057  1.390  O3  A1CJ8 23 
A1CJ8 H3  H1  H 0 1 N N N N N N -43.823 -29.135 2.729  1.427  0.926  -1.122 H3  A1CJ8 24 
A1CJ8 H5  H2  H 0 1 N N N N N N -50.347 -29.290 1.435  -3.303 -3.257 1.155  H5  A1CJ8 25 
A1CJ8 H6  H3  H 0 1 N N N N N N -47.103 -28.788 6.487  -3.184 2.377  -0.957 H6  A1CJ8 26 
A1CJ8 H9  H4  H 0 1 N N N N N N -42.094 -27.873 1.339  3.569  0.283  -1.971 H9  A1CJ8 27 
A1CJ8 H11 H5  H 0 1 N N N N N N -43.839 -25.006 -1.340 5.327  -3.286 -0.423 H11 A1CJ8 28 
A1CJ8 H7  H6  H 0 1 N N N N N N -49.377 -28.710 7.838  -5.790 2.380  -1.049 H7  A1CJ8 29 
A1CJ8 H10 H7  H 0 1 N N N N N N -41.853 -25.866 -0.146 5.341  -1.457 -2.072 H10 A1CJ8 30 
A1CJ8 H12 H8  H 0 1 N N N N N N -46.264 -27.979 0.297  1.924  -1.760 1.398  H12 A1CJ8 31 
A1CJ8 H2  H9  H 0 1 N N N N N N -44.716 -30.948 0.458  1.025  2.086  1.081  H2  A1CJ8 32 
A1CJ8 H1  H10 H 0 1 N N N N N N -42.997 -30.484 0.695  2.077  0.878  1.857  H1  A1CJ8 33 
A1CJ8 H4  H11 H 0 1 N N N N N N -46.465 -29.623 1.460  0.262  -1.139 0.562  H4  A1CJ8 34 
A1CJ8 H8  H12 H 0 1 N N N N N N -51.312 -28.918 6.149  -6.591 0.108  -0.224 H8  A1CJ8 35 
A1CJ8 H13 H13 H 0 1 N N N N N N -43.009 -32.301 3.768  4.425  3.544  1.083  H13 A1CJ8 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 
A1CJ8 C14 N5  DOUB Y N 1  
A1CJ8 C14 C13 SING Y N 2  
A1CJ8 N5  C15 SING Y N 3  
A1CJ8 C13 C12 DOUB Y N 4  
A1CJ8 C15 C11 DOUB Y N 5  
A1CJ8 C12 C11 SING Y N 6  
A1CJ8 C11 C3  SING N N 7  
A1CJ8 C2  C3  SING N N 8  
A1CJ8 C2  C1  SING N N 9  
A1CJ8 C3  N1  SING N N 10 
A1CJ8 O1  C1  DOUB N N 11 
A1CJ8 N1  C4  SING N N 12 
A1CJ8 C1  O3  SING N N 13 
A1CJ8 N2  C6  DOUB Y N 14 
A1CJ8 N2  C5  SING Y N 15 
A1CJ8 C6  N3  SING Y N 16 
A1CJ8 C4  C5  SING N N 17 
A1CJ8 C4  O2  DOUB N N 18 
A1CJ8 C5  C8  DOUB Y N 19 
A1CJ8 N3  C7  DOUB Y N 20 
A1CJ8 C7  C8  SING Y N 21 
A1CJ8 C7  N4  SING Y N 22 
A1CJ8 C8  C9  SING Y N 23 
A1CJ8 N4  C10 SING Y N 24 
A1CJ8 C9  C10 DOUB Y N 25 
A1CJ8 C3  H3  SING N N 26 
A1CJ8 C6  H5  SING N N 27 
A1CJ8 C9  H6  SING N N 28 
A1CJ8 C12 H9  SING N N 29 
A1CJ8 C14 H11 SING N N 30 
A1CJ8 C10 H7  SING N N 31 
A1CJ8 C13 H10 SING N N 32 
A1CJ8 C15 H12 SING N N 33 
A1CJ8 C2  H2  SING N N 34 
A1CJ8 C2  H1  SING N N 35 
A1CJ8 N1  H4  SING N N 36 
A1CJ8 N4  H8  SING N N 37 
A1CJ8 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 
A1CJ8 SMILES           ACDLabs              14.52   "O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1cccnc1"                                                                                                            
A1CJ8 InChI            InChI                1.06    "InChI=1S/C15H13N5O3/c21-12(22)6-11(9-2-1-4-16-7-9)20-15(23)13-10-3-5-17-14(10)19-8-18-13/h1-5,7-8,11H,6H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m0/s1" 
A1CJ8 InChIKey         InChI                1.06    SAVGAKXOTNOFDA-NSHDSACASA-N                                                                                                                           
A1CJ8 SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3cccnc3"                                                                                                        
A1CJ8 SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3cccnc3"                                                                                                         
A1CJ8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                      
A1CJ8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)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 
A1CJ8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(pyridin-3-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"    
A1CJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-pyridin-3-yl-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 
A1CJ8 "Create component" 2025-07-24 RCSB 
A1CJ8 "Initial release"  2025-09-17 RCSB 
# 
