data_A1CJ0
# 
_chem_comp.id                                    A1CJ0 
_chem_comp.name                                  "(3S)-3-(4-chlorophenyl)-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                               "C16 H13 Cl 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                        344.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJ0 
_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        7IJ4 
_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 
A1CJ0 N2  N1  N  0 1 Y N N N N N -48.828 -29.053 2.851  -2.528 -1.703 0.651  N2  A1CJ0 1  
A1CJ0 C3  C1  C  0 1 N N S N N N -44.729 -29.256 2.172  0.786  0.924  -0.132 C3  A1CJ0 2  
A1CJ0 C6  C2  C  0 1 Y N N N N N -50.161 -29.119 2.979  -3.531 -2.529 0.864  C6  A1CJ0 3  
A1CJ0 C9  C3  C  0 1 Y N N N N N -48.304 -28.996 6.623  -4.676 1.052  -0.781 C9  A1CJ0 4  
A1CJ0 C12 C4  C  0 1 Y N N N N N -45.554 -27.523 0.477  3.004  0.345  -1.138 C12 A1CJ0 5  
A1CJ0 C14 C5  C  0 1 Y N N N N N -44.029 -25.891 -0.487 4.376  -1.390 -0.220 C14 A1CJ0 6  
A1CJ0 C1  C6  C  0 1 N N N N N N -44.098 -31.690 2.697  1.969  3.012  0.494  C1  A1CJ0 7  
A1CJ0 C10 C7  C  0 1 Y N N N N N -49.452 -29.058 7.369  -5.995 0.796  -0.848 C10 A1CJ0 8  
A1CJ0 C11 C8  C  0 1 Y N N N N N -44.490 -28.077 1.231  2.055  0.111  -0.161 C11 A1CJ0 9  
A1CJ0 C13 C9  C  0 1 Y N N N N N -45.324 -26.427 -0.380 4.164  -0.405 -1.168 C13 A1CJ0 10 
A1CJ0 C15 C10 C  0 1 Y N N N N N -42.971 -26.429 0.264  3.431  -1.616 0.765  C15 A1CJ0 11 
A1CJ0 C16 C11 C  0 1 Y N N N N N -43.198 -27.521 1.119  2.268  -0.870 0.790  C16 A1CJ0 12 
A1CJ0 C2  C12 C  0 1 N N N N N N -44.308 -30.634 1.611  0.912  2.027  0.922  C2  A1CJ0 13 
A1CJ0 C4  C13 C  0 1 N N N N N N -46.576 -28.939 3.809  -1.599 0.428  -0.117 C4  A1CJ0 14 
A1CJ0 C5  C14 C  0 1 Y N N N N N -48.069 -29.010 3.968  -2.730 -0.497 0.121  C5  A1CJ0 15 
A1CJ0 C7  C15 C  0 1 Y N N N N N -50.122 -29.116 5.207  -5.088 -1.052 0.043  C7  A1CJ0 16 
A1CJ0 C8  C16 C  0 1 Y N N N N N -48.703 -29.025 5.238  -4.044 -0.129 -0.205 C8  A1CJ0 17 
A1CJ0 N1  N2  N  0 1 N N N N N N -46.126 -29.281 2.591  -0.344 0.055  0.204  N1  A1CJ0 18 
A1CJ0 N3  N3  N  0 1 Y N N N N N -50.895 -29.168 4.094  -4.780 -2.227 0.573  N3  A1CJ0 19 
A1CJ0 N4  N4  N  0 1 Y N N N N N -50.537 -29.142 6.517  -6.253 -0.456 -0.359 N4  A1CJ0 20 
A1CJ0 O1  O1  O  0 1 N N N N N N -44.763 -32.740 2.586  2.474  2.920  -0.600 O1  A1CJ0 21 
A1CJ0 O2  O2  O  0 1 N N N N N N -45.842 -28.605 4.741  -1.802 1.524  -0.601 O2  A1CJ0 22 
A1CJ0 O3  O3  O  0 1 N N N N N N -43.270 -31.461 3.605  2.350  3.992  1.329  O3  A1CJ0 23 
A1CJ0 CL1 CL1 CL 0 0 N N N N N N -43.722 -24.562 -1.524 5.834  -2.332 -0.258 CL1 A1CJ0 24 
A1CJ0 H3  H1  H  0 1 N N N N N N -44.115 -29.079 3.067  0.621  1.374  -1.111 H3  A1CJ0 25 
A1CJ0 H5  H2  H  0 1 N N N N N N -50.718 -29.135 2.054  -3.321 -3.497 1.295  H5  A1CJ0 26 
A1CJ0 H6  H3  H  0 1 N N N N N N -47.294 -28.937 7.000  -4.180 1.959  -1.095 H6  A1CJ0 27 
A1CJ0 H9  H4  H  0 1 N N N N N N -46.546 -27.942 0.559  2.836  1.110  -1.881 H9  A1CJ0 28 
A1CJ0 H7  H5  H  0 1 N N N N N N -49.501 -29.044 8.448  -6.740 1.478  -1.230 H7  A1CJ0 29 
A1CJ0 H10 H6  H  0 1 N N N N N N -46.137 -26.002 -0.950 4.905  -0.222 -1.932 H10 A1CJ0 30 
A1CJ0 H11 H7  H  0 1 N N N N N N -41.982 -26.003 0.184  3.596  -2.385 1.505  H11 A1CJ0 31 
A1CJ0 H12 H8  H  0 1 N N N N N N -42.382 -27.936 1.692  1.530  -1.046 1.559  H12 A1CJ0 32 
A1CJ0 H2  H9  H  0 1 N N N N N N -45.094 -30.988 0.927  -0.043 2.541  1.025  H2  A1CJ0 33 
A1CJ0 H1  H10 H  0 1 N N N N N N -43.366 -30.512 1.056  1.192  1.585  1.878  H1  A1CJ0 34 
A1CJ0 H4  H11 H  0 1 N N N N N N -46.803 -29.577 1.917  -0.190 -0.789 0.656  H4  A1CJ0 35 
A1CJ0 H8  H12 H  0 1 N N N N N N -51.490 -29.212 6.812  -7.133 -0.862 -0.306 H8  A1CJ0 36 
A1CJ0 H13 H13 H  0 1 N N N N N N -43.228 -32.207 4.192  3.031  4.600  1.010  H13 A1CJ0 37 
# 
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 
A1CJ0 CL1 C14 SING N N 1  
A1CJ0 C14 C13 DOUB Y N 2  
A1CJ0 C14 C15 SING Y N 3  
A1CJ0 C13 C12 SING Y N 4  
A1CJ0 C15 C16 DOUB Y N 5  
A1CJ0 C12 C11 DOUB Y N 6  
A1CJ0 C16 C11 SING Y N 7  
A1CJ0 C11 C3  SING N N 8  
A1CJ0 C2  C3  SING N N 9  
A1CJ0 C2  C1  SING N N 10 
A1CJ0 C3  N1  SING N N 11 
A1CJ0 O1  C1  DOUB N N 12 
A1CJ0 N1  C4  SING N N 13 
A1CJ0 C1  O3  SING N N 14 
A1CJ0 N2  C6  DOUB Y N 15 
A1CJ0 N2  C5  SING Y N 16 
A1CJ0 C6  N3  SING Y N 17 
A1CJ0 C4  C5  SING N N 18 
A1CJ0 C4  O2  DOUB N N 19 
A1CJ0 C5  C8  DOUB Y N 20 
A1CJ0 N3  C7  DOUB Y N 21 
A1CJ0 C7  C8  SING Y N 22 
A1CJ0 C7  N4  SING Y N 23 
A1CJ0 C8  C9  SING Y N 24 
A1CJ0 N4  C10 SING Y N 25 
A1CJ0 C9  C10 DOUB Y N 26 
A1CJ0 C3  H3  SING N N 27 
A1CJ0 C6  H5  SING N N 28 
A1CJ0 C9  H6  SING N N 29 
A1CJ0 C12 H9  SING N N 30 
A1CJ0 C10 H7  SING N N 31 
A1CJ0 C13 H10 SING N N 32 
A1CJ0 C15 H11 SING N N 33 
A1CJ0 C16 H12 SING N N 34 
A1CJ0 C2  H2  SING N N 35 
A1CJ0 C2  H1  SING N N 36 
A1CJ0 N1  H4  SING N N 37 
A1CJ0 N4  H8  SING N N 38 
A1CJ0 O3  H13 SING N N 39 
# 
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 
A1CJ0 SMILES           ACDLabs              14.52   "Clc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                            
A1CJ0 InChI            InChI                1.06    "InChI=1S/C16H13ClN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1" 
A1CJ0 InChIKey         InChI                1.06    OVRVXLSQHCBTFU-LBPRGKRZSA-N                                                                                                                               
A1CJ0 SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Cl)cc3"                                                                                                        
A1CJ0 SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Cl)cc3"                                                                                                         
A1CJ0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Cl"                                                                                                        
A1CJ0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Cl"                                                                                                            
# 
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 
A1CJ0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(4-chlorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"      
A1CJ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(4-chlorophenyl)-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 
A1CJ0 "Create component" 2025-07-24 RCSB 
A1CJ0 "Initial release"  2025-09-17 RCSB 
# 
