data_A1CJ1
# 
_chem_comp.id                                    A1CJ1 
_chem_comp.name                                  "(3S)-3-(pyridin-2-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                     A1CJ1 
_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        7IJ5 
_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 
A1CJ1 N2  N1  N 0 1 Y N N N N N -48.707 -28.999 2.780  -1.919 -0.746 -1.485 N2  A1CJ1 1  
A1CJ1 C3  C1  C 0 1 N N S N N N -44.657 -29.192 2.045  1.951  -0.450 0.370  C3  A1CJ1 2  
A1CJ1 C6  C2  C 0 1 Y N N N N N -50.039 -29.026 2.883  -3.103 -0.870 -2.049 C6  A1CJ1 3  
A1CJ1 C9  C3  C 0 1 Y N N N N N -48.239 -29.047 6.557  -3.200 1.072  1.566  C9  A1CJ1 4  
A1CJ1 C12 C4  C 0 1 Y N N N N N -43.217 -27.335 1.060  1.972  1.807  -0.701 C12 A1CJ1 5  
A1CJ1 C14 C5  C 0 1 Y N N N N N -44.163 -25.837 -0.598 3.915  3.178  -0.550 C14 A1CJ1 6  
A1CJ1 C1  C6  C 0 1 N N N N N N -44.062 -31.632 2.483  2.181  -2.919 0.325  C1  A1CJ1 7  
A1CJ1 C10 C7  C 0 1 Y N N N N N -49.413 -29.063 7.271  -4.527 1.292  1.607  C10 A1CJ1 8  
A1CJ1 C11 C8  C 0 1 Y N N N N N -44.456 -28.007 1.100  2.640  0.848  0.039  C11 A1CJ1 9  
A1CJ1 C13 C9  C 0 1 Y N N N N N -43.078 -26.228 0.202  2.617  2.996  -1.004 C13 A1CJ1 10 
A1CJ1 C15 C10 C 0 1 Y N N N N N -45.366 -26.569 -0.491 4.514  2.178  0.192  C15 A1CJ1 11 
A1CJ1 C2  C11 C 0 1 N N N N N N -44.251 -30.544 1.434  2.810  -1.621 -0.112 C2  A1CJ1 12 
A1CJ1 C4  C12 C 0 1 N N N N N N -46.465 -28.996 3.763  -0.444 -0.003 0.322  C4  A1CJ1 13 
A1CJ1 C5  C13 C 0 1 Y N N N N N -47.957 -29.006 3.908  -1.778 -0.140 -0.308 C5  A1CJ1 14 
A1CJ1 C7  C14 C 0 1 Y N N N N N -50.026 -29.065 5.109  -4.176 0.209  -0.326 C7  A1CJ1 15 
A1CJ1 C8  C15 C 0 1 Y N N N N N -48.607 -29.034 5.169  -2.926 0.367  0.320  C8  A1CJ1 16 
A1CJ1 N1  N2  N 0 1 N N N N N N -46.037 -29.192 2.509  0.647  -0.495 -0.298 N1  A1CJ1 17 
A1CJ1 N3  N3  N 0 1 Y N N N N N -50.779 -29.075 3.985  -4.209 -0.411 -1.497 N3  A1CJ1 18 
A1CJ1 N4  N4  N 0 1 Y N N N N N -50.482 -29.094 6.404  -5.120 0.782  0.484  N4  A1CJ1 19 
A1CJ1 N5  N5  N 0 1 Y N N N N N -45.514 -27.643 0.327  3.872  1.057  0.458  N5  A1CJ1 20 
A1CJ1 O1  O1  O 0 1 N N N N N N -43.252 -31.439 3.409  2.701  -4.087 -0.083 O1  A1CJ1 21 
A1CJ1 O2  O2  O 0 1 N N N N N N -45.729 -28.853 4.728  -0.334 0.554  1.396  O2  A1CJ1 22 
A1CJ1 O3  O3  O 0 1 N N N N N N -44.740 -32.658 2.330  1.209  -2.908 1.043  O3  A1CJ1 23 
A1CJ1 H3  H1  H 0 1 N N N N N N -44.006 -29.025 2.916  1.809  -0.522 1.448  H3  A1CJ1 24 
A1CJ1 H5  H2  H 0 1 N N N N N N -50.584 -29.005 1.951  -3.171 -1.369 -3.004 H5  A1CJ1 25 
A1CJ1 H6  H3  H 0 1 N N N N N N -47.237 -29.045 6.960  -2.477 1.363  2.313  H6  A1CJ1 26 
A1CJ1 H9  H4  H 0 1 N N N N N N -42.392 -27.663 1.675  0.963  1.630  -1.041 H9  A1CJ1 27 
A1CJ1 H11 H5  H 0 1 N N N N N N -44.080 -25.000 -1.276 4.446  4.093  -0.764 H11 A1CJ1 28 
A1CJ1 H7  H6  H 0 1 N N N N N N -49.486 -29.053 8.348  -5.047 1.796  2.407  H7  A1CJ1 29 
A1CJ1 H10 H7  H 0 1 N N N N N N -42.146 -25.685 0.160  2.120  3.763  -1.580 H10 A1CJ1 30 
A1CJ1 H12 H8  H 0 1 N N N N N N -46.210 -26.259 -1.089 5.525  2.312  0.550  H12 A1CJ1 31 
A1CJ1 H1  H9  H 0 1 N N N N N N -45.037 -30.864 0.734  2.879  -1.598 -1.199 H1  A1CJ1 32 
A1CJ1 H2  H10 H 0 1 N N N N N N -43.305 -30.413 0.889  3.809  -1.539 0.317  H2  A1CJ1 33 
A1CJ1 H4  H11 H 0 1 N N N N N N -46.741 -29.356 1.818  0.569  -0.879 -1.185 H4  A1CJ1 34 
A1CJ1 H8  H12 H 0 1 N N N N N N -51.444 -29.132 6.676  -6.070 0.820  0.290  H8  A1CJ1 35 
A1CJ1 H13 H13 H 0 1 N N N N N N -43.235 -32.199 3.979  2.263  -4.893 0.223  H13 A1CJ1 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 
A1CJ1 C14 C15 DOUB Y N 1  
A1CJ1 C14 C13 SING Y N 2  
A1CJ1 C15 N5  SING Y N 3  
A1CJ1 C13 C12 DOUB Y N 4  
A1CJ1 N5  C11 DOUB Y N 5  
A1CJ1 C12 C11 SING Y N 6  
A1CJ1 C11 C3  SING N N 7  
A1CJ1 C2  C3  SING N N 8  
A1CJ1 C2  C1  SING N N 9  
A1CJ1 C3  N1  SING N N 10 
A1CJ1 O3  C1  DOUB N N 11 
A1CJ1 C1  O1  SING N N 12 
A1CJ1 N1  C4  SING N N 13 
A1CJ1 N2  C6  DOUB Y N 14 
A1CJ1 N2  C5  SING Y N 15 
A1CJ1 C6  N3  SING Y N 16 
A1CJ1 C4  C5  SING N N 17 
A1CJ1 C4  O2  DOUB N N 18 
A1CJ1 C5  C8  DOUB Y N 19 
A1CJ1 N3  C7  DOUB Y N 20 
A1CJ1 C7  C8  SING Y N 21 
A1CJ1 C7  N4  SING Y N 22 
A1CJ1 C8  C9  SING Y N 23 
A1CJ1 N4  C10 SING Y N 24 
A1CJ1 C9  C10 DOUB Y N 25 
A1CJ1 C3  H3  SING N N 26 
A1CJ1 C6  H5  SING N N 27 
A1CJ1 C9  H6  SING N N 28 
A1CJ1 C12 H9  SING N N 29 
A1CJ1 C14 H11 SING N N 30 
A1CJ1 C10 H7  SING N N 31 
A1CJ1 C13 H10 SING N N 32 
A1CJ1 C15 H12 SING N N 33 
A1CJ1 C2  H1  SING N N 34 
A1CJ1 C2  H2  SING N N 35 
A1CJ1 N1  H4  SING N N 36 
A1CJ1 N4  H8  SING N N 37 
A1CJ1 O1  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 
A1CJ1 SMILES           ACDLabs              14.52   "O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccccn1"                                                                                                          
A1CJ1 InChI            InChI                1.06    "InChI=1S/C15H13N5O3/c21-12(22)7-11(10-3-1-2-5-16-10)20-15(23)13-9-4-6-17-14(9)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m0/s1" 
A1CJ1 InChIKey         InChI                1.06    PEMJLQUPMOSBSQ-NSHDSACASA-N                                                                                                                         
A1CJ1 SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccn3"                                                                                                      
A1CJ1 SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccn3"                                                                                                       
A1CJ1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                    
A1CJ1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)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 
A1CJ1 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(pyridin-2-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"    
A1CJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-pyridin-2-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 
A1CJ1 "Create component" 2025-07-24 RCSB 
A1CJ1 "Initial release"  2025-09-17 RCSB 
# 
