data_A1CJ7
# 
_chem_comp.id                                    A1CJ7 
_chem_comp.name                                  "(3S)-3-(2-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                     A1CJ7 
_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        7IJB 
_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 
A1CJ7 N2  N1  N  0 1 Y N N N N N -48.805 -28.909 3.009  -2.510 -0.835 -1.401 N2  A1CJ7 1  
A1CJ7 C3  C1  C  0 1 N N S N N N -44.838 -29.256 2.072  1.546  -0.573 0.005  C3  A1CJ7 2  
A1CJ7 C6  C2  C  0 1 Y N N N N N -50.124 -28.968 3.159  -3.753 -0.947 -1.824 C6  A1CJ7 3  
A1CJ7 C9  C3  C  0 1 Y N N N N N -48.212 -28.976 6.768  -3.381 1.290  1.597  C9  A1CJ7 4  
A1CJ7 C12 C4  C  0 1 Y N N N N N -43.457 -27.332 1.241  1.827  1.272  -1.663 C12 A1CJ7 5  
A1CJ7 C14 C5  C  0 1 Y N N N N N -44.153 -25.845 -0.569 3.502  2.962  -1.386 C14 A1CJ7 6  
A1CJ7 C1  C6  C  0 1 N N N N N N -44.240 -31.673 2.589  1.699  -3.046 0.109  C1  A1CJ7 7  
A1CJ7 C10 C7  C  0 1 Y N N N N N -49.360 -29.030 7.524  -4.685 1.576  1.756  C10 A1CJ7 8  
A1CJ7 C11 C8  C  0 1 Y N N N N N -44.634 -28.090 1.102  2.235  0.675  -0.485 C11 A1CJ7 9  
A1CJ7 C13 C9  C  0 1 Y N N N N N -43.219 -26.218 0.418  2.462  2.414  -2.115 C13 A1CJ7 10 
A1CJ7 C15 C10 C  0 1 Y N N N N N -45.329 -26.590 -0.725 3.906  2.369  -0.205 C15 A1CJ7 11 
A1CJ7 C16 C11 C  0 1 Y N N N N N -45.575 -27.706 0.103  3.274  1.223  0.245  C16 A1CJ7 12 
A1CJ7 C2  C12 C  0 1 N N N N N N -44.439 -30.624 1.484  2.312  -1.804 -0.485 C2  A1CJ7 13 
A1CJ7 C4  C13 C  0 1 N N N N N N -46.532 -28.912 3.889  -0.820 -0.017 0.169  C4  A1CJ7 14 
A1CJ7 C5  C14 C  0 1 Y N N N N N -48.020 -28.929 4.107  -2.218 -0.140 -0.303 C5  A1CJ7 15 
A1CJ7 C7  C15 C  0 1 Y N N N N N -50.047 -29.033 5.380  -4.589 0.321  -0.100 C7  A1CJ7 16 
A1CJ7 C8  C16 C  0 1 Y N N N N N -48.630 -28.960 5.389  -3.271 0.471  0.395  C8  A1CJ7 17 
A1CJ7 N1  N2  N  0 1 N N N N N N -46.192 -29.226 2.626  0.177  -0.611 -0.515 N1  A1CJ7 18 
A1CJ7 N3  N3  N  0 1 Y N N N N N -50.829 -29.051 4.282  -4.773 -0.391 -1.203 N3  A1CJ7 19 
A1CJ7 N4  N4  N  0 1 Y N N N N N -50.459 -29.082 6.689  -5.416 1.004  0.751  N4  A1CJ7 20 
A1CJ7 O1  O1  O  0 1 N N N N N N -43.519 -31.343 3.555  2.136  -4.257 -0.271 O1  A1CJ7 21 
A1CJ7 O2  O2  O  0 1 N N N N N N -45.731 -28.711 4.799  -0.572 0.621  1.174  O2  A1CJ7 22 
A1CJ7 O3  O3  O  0 1 N N N N N N -44.785 -32.792 2.472  0.815  -2.951 0.927  O3  A1CJ7 23 
A1CJ7 CL1 CL1 CL 0 0 N N N N N N -47.028 -28.603 -0.189 3.782  0.478  1.728  CL1 A1CJ7 24 
A1CJ7 H3  H1  H  0 1 N N N N N N -44.149 -29.077 2.910  1.521  -0.570 1.095  H3  A1CJ7 25 
A1CJ7 H5  H2  H  0 1 N N N N N N -50.700 -28.945 2.246  -3.943 -1.520 -2.720 H5  A1CJ7 26 
A1CJ7 H6  H3  H  0 1 N N N N N N -47.197 -28.951 7.136  -2.569 1.606  2.236  H6  A1CJ7 27 
A1CJ7 H9  H4  H  0 1 N N N N N N -42.728 -27.609 1.988  1.016  0.845  -2.233 H9  A1CJ7 28 
A1CJ7 H11 H5  H  0 1 N N N N N N -43.963 -24.990 -1.201 3.998  3.854  -1.740 H11 A1CJ7 29 
A1CJ7 H7  H6  H  0 1 N N N N N N -49.396 -29.032 8.603  -5.095 2.170  2.560  H7  A1CJ7 30 
A1CJ7 H10 H7  H  0 1 N N N N N N -42.313 -25.643 0.543  2.147  2.878  -3.038 H10 A1CJ7 31 
A1CJ7 H12 H8  H  0 1 N N N N N N -46.049 -26.310 -1.480 4.718  2.797  0.364  H12 A1CJ7 32 
A1CJ7 H1  H9  H  0 1 N N N N N N -45.233 -30.967 0.804  2.259  -1.856 -1.572 H1  A1CJ7 33 
A1CJ7 H2  H10 H  0 1 N N N N N N -43.499 -30.512 0.923  3.355  -1.729 -0.176 H2  A1CJ7 34 
A1CJ7 H4  H11 H  0 1 N N N N N N -46.939 -29.462 2.004  -0.012 -1.064 -1.352 H4  A1CJ7 35 
A1CJ7 H8  H12 H  0 1 N N N N N N -51.410 -29.146 6.992  -6.379 1.072  0.655  H8  A1CJ7 36 
A1CJ7 H13 H13 H  0 1 N N N N N N -43.458 -32.067 4.167  1.712  -5.024 0.137  H13 A1CJ7 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 
A1CJ7 C15 C14 DOUB Y N 1  
A1CJ7 C15 C16 SING Y N 2  
A1CJ7 C14 C13 SING Y N 3  
A1CJ7 CL1 C16 SING N N 4  
A1CJ7 C16 C11 DOUB Y N 5  
A1CJ7 C13 C12 DOUB Y N 6  
A1CJ7 C11 C12 SING Y N 7  
A1CJ7 C11 C3  SING N N 8  
A1CJ7 C2  C3  SING N N 9  
A1CJ7 C2  C1  SING N N 10 
A1CJ7 C3  N1  SING N N 11 
A1CJ7 O3  C1  DOUB N N 12 
A1CJ7 C1  O1  SING N N 13 
A1CJ7 N1  C4  SING N N 14 
A1CJ7 N2  C6  DOUB Y N 15 
A1CJ7 N2  C5  SING Y N 16 
A1CJ7 C6  N3  SING Y N 17 
A1CJ7 C4  C5  SING N N 18 
A1CJ7 C4  O2  DOUB N N 19 
A1CJ7 C5  C8  DOUB Y N 20 
A1CJ7 N3  C7  DOUB Y N 21 
A1CJ7 C7  C8  SING Y N 22 
A1CJ7 C7  N4  SING Y N 23 
A1CJ7 C8  C9  SING Y N 24 
A1CJ7 N4  C10 SING Y N 25 
A1CJ7 C9  C10 DOUB Y N 26 
A1CJ7 C3  H3  SING N N 27 
A1CJ7 C6  H5  SING N N 28 
A1CJ7 C9  H6  SING N N 29 
A1CJ7 C12 H9  SING N N 30 
A1CJ7 C14 H11 SING N N 31 
A1CJ7 C10 H7  SING N N 32 
A1CJ7 C13 H10 SING N N 33 
A1CJ7 C15 H12 SING N N 34 
A1CJ7 C2  H1  SING N N 35 
A1CJ7 C2  H2  SING N N 36 
A1CJ7 N1  H4  SING N N 37 
A1CJ7 N4  H8  SING N N 38 
A1CJ7 O1  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 
A1CJ7 SMILES           ACDLabs              14.52   "Clc1ccccc1C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                              
A1CJ7 InChI            InChI                1.06    "InChI=1S/C16H13ClN4O3/c17-11-4-2-1-3-9(11)12(7-13(22)23)21-16(24)14-10-5-6-18-15(10)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1" 
A1CJ7 InChIKey         InChI                1.06    NDNYZXRFPQQRBS-LBPRGKRZSA-N                                                                                                                               
A1CJ7 SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3Cl"                                                                                                          
A1CJ7 SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3Cl"                                                                                                           
A1CJ7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Cl"                                                                                                      
A1CJ7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)C(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 
A1CJ7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(2-chlorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"      
A1CJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(2-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 
A1CJ7 "Create component" 2025-07-24 RCSB 
A1CJ7 "Initial release"  2025-09-17 RCSB 
# 
