data_A1CJF
# 
_chem_comp.id                                    A1CJF 
_chem_comp.name                                  "(3S)-3-(4-bromophenyl)-3-[(5-methyl-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 H15 Br 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                        403.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJF 
_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        7IIY 
_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 
A1CJF O1  O1  O  0 1 N N N N N N -44.449 -29.077 2.707  -1.338 -0.239 1.853  O1  A1CJF 1  
A1CJF C1  C1  C  0 1 N N N N N N -44.770 -29.419 5.844  -0.438 2.490  0.291  C1  A1CJF 2  
A1CJF C2  C2  C  0 1 Y N N N N N -46.239 -29.190 5.658  -1.896 2.720  -0.010 C2  A1CJF 3  
A1CJF C3  C3  C  0 1 Y N N N N N -47.116 -28.940 6.685  -2.463 3.880  -0.390 C3  A1CJF 4  
A1CJF C4  C4  C  0 1 Y N N N N N -48.368 -28.912 4.804  -4.151 2.405  -0.315 C4  A1CJF 5  
A1CJF C5  C5  C  0 1 Y N N N N N -49.098 -29.001 2.701  -5.309 0.440  -0.033 C5  A1CJF 6  
A1CJF C6  C6  C  0 1 Y N N N N N -46.812 -29.356 3.026  -3.038 0.363  0.365  C6  A1CJF 7  
A1CJF C7  C7  C  0 1 N N N N N N -45.485 -29.649 2.377  -1.827 -0.396 0.752  C7  A1CJF 8  
A1CJF C8  C8  C  0 1 N N S N N N -44.529 -31.166 0.557  -0.139 -2.096 0.304  C8  A1CJF 9  
A1CJF C10 C9  C  0 1 N N N N N N -43.389 -31.984 2.703  -1.293 -4.170 -0.415 C10 A1CJF 10 
A1CJF C11 C10 C  0 1 Y N N N N N -44.959 -32.503 -0.044 1.139  -1.306 0.194  C11 A1CJF 11 
A1CJF C12 C11 C  0 1 Y N N N N N -46.151 -33.121 0.395  2.110  -1.423 1.171  C12 A1CJF 12 
A1CJF C13 C12 C  0 1 Y N N N N N -46.562 -34.355 -0.139 3.283  -0.698 1.070  C13 A1CJF 13 
A1CJF C14 C13 C  0 1 Y N N N N N -45.783 -35.005 -1.114 3.485  0.144  -0.008 C14 A1CJF 14 
A1CJF C15 C14 C  0 1 Y N N N N N -44.587 -34.396 -1.550 2.513  0.261  -0.986 C15 A1CJF 15 
A1CJF C16 C15 C  0 1 Y N N N N N -44.174 -33.157 -1.020 1.343  -0.468 -0.887 C16 A1CJF 16 
A1CJF C17 C16 C  0 1 Y N N N N N -47.014 -29.182 4.434  -2.963 1.728  0.049  C17 A1CJF 17 
A1CJF C9  C17 C  0 1 N N N N N N -43.189 -31.376 1.305  -0.055 -3.330 -0.596 C9  A1CJF 18 
A1CJF N1  N1  N  0 1 Y N N N N N -48.388 -28.771 6.174  -3.808 3.705  -0.574 N1  A1CJF 19 
A1CJF N2  N2  N  0 1 Y N N N N N -49.441 -28.813 3.973  -5.287 1.722  -0.340 N2  A1CJF 20 
A1CJF N3  N3  N  0 1 Y N N N N N -47.887 -29.255 2.198  -4.229 -0.232 0.307  N3  A1CJF 21 
A1CJF N4  N4  N  0 1 N N N N N N -45.577 -30.595 1.422  -1.267 -1.261 -0.117 N4  A1CJF 22 
A1CJF O2  O2  O  0 1 N N N N N N -42.801 -31.459 3.668  -1.396 -5.356 -1.035 O2  A1CJF 23 
A1CJF O3  O3  O  0 1 N N N N N N -44.156 -32.962 2.798  -2.193 -3.775 0.289  O3  A1CJF 24 
A1CJF BR1 BR1 BR 0 0 N N N N N N -46.343 -36.686 -1.825 5.089  1.135  -0.146 BR1 A1CJF 25 
A1CJF H3  H1  H  0 1 N N N N N N -44.239 -28.458 5.788  -0.234 2.760  1.328  H3  A1CJF 26 
A1CJF H1  H2  H  0 1 N N N N N N -44.592 -29.879 6.827  -0.196 1.439  0.135  H1  A1CJF 27 
A1CJF H2  H3  H  0 1 N N N N N N -44.400 -30.089 5.053  0.171  3.105  -0.371 H2  A1CJF 28 
A1CJF H4  H4  H  0 1 N N N N N N -46.852 -28.884 7.731  -1.934 4.811  -0.530 H4  A1CJF 29 
A1CJF H6  H5  H  0 1 N N N N N N -49.902 -28.940 1.983  -6.254 -0.082 -0.065 H6  A1CJF 30 
A1CJF H8  H6  H  0 1 N N N N N N -44.341 -30.468 -0.272 -0.285 -2.409 1.337  H8  A1CJF 31 
A1CJF H11 H7  H  0 1 N N N N N N -46.754 -32.639 1.150  1.952  -2.080 2.013  H11 A1CJF 32 
A1CJF H12 H8  H  0 1 N N N N N N -47.482 -34.807 0.201  4.041  -0.790 1.834  H12 A1CJF 33 
A1CJF H13 H9  H  0 1 N N N N N N -43.981 -34.885 -2.298 2.671  0.919  -1.828 H13 A1CJF 34 
A1CJF H14 H10 H  0 1 N N N N N N -43.254 -32.706 -1.361 0.584  -0.377 -1.650 H14 A1CJF 35 
A1CJF H10 H11 H  0 1 N N N N N N -42.556 -32.053 0.713  0.022  -3.016 -1.637 H10 A1CJF 36 
A1CJF H9  H12 H  0 1 N N N N N N -42.687 -30.403 1.411  0.824  -3.916 -0.327 H9  A1CJF 37 
A1CJF H5  H13 H  0 1 N N N N N N -49.204 -28.575 6.719  -4.427 4.400  -0.847 H5  A1CJF 38 
A1CJF H7  H14 H  0 1 N N N N N N -46.495 -30.966 1.278  -1.611 -1.331 -1.022 H7  A1CJF 39 
A1CJF H15 H15 H  0 1 N N N N N N -43.030 -31.918 4.467  -2.209 -5.859 -0.888 H15 A1CJF 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 
A1CJF BR1 C14 SING N N 1  
A1CJF C15 C14 DOUB Y N 2  
A1CJF C15 C16 SING Y N 3  
A1CJF C14 C13 SING Y N 4  
A1CJF C16 C11 DOUB Y N 5  
A1CJF C13 C12 DOUB Y N 6  
A1CJF C11 C12 SING Y N 7  
A1CJF C11 C8  SING N N 8  
A1CJF C8  C9  SING N N 9  
A1CJF C8  N4  SING N N 10 
A1CJF C9  C10 SING N N 11 
A1CJF N4  C7  SING N N 12 
A1CJF N3  C5  DOUB Y N 13 
A1CJF N3  C6  SING Y N 14 
A1CJF C7  O1  DOUB N N 15 
A1CJF C7  C6  SING N N 16 
A1CJF C5  N2  SING Y N 17 
A1CJF C10 O3  DOUB N N 18 
A1CJF C10 O2  SING N N 19 
A1CJF C6  C17 DOUB Y N 20 
A1CJF N2  C4  DOUB Y N 21 
A1CJF C17 C4  SING Y N 22 
A1CJF C17 C2  SING Y N 23 
A1CJF C4  N1  SING Y N 24 
A1CJF C2  C1  SING N N 25 
A1CJF C2  C3  DOUB Y N 26 
A1CJF N1  C3  SING Y N 27 
A1CJF C1  H3  SING N N 28 
A1CJF C1  H1  SING N N 29 
A1CJF C1  H2  SING N N 30 
A1CJF C3  H4  SING N N 31 
A1CJF C5  H6  SING N N 32 
A1CJF C8  H8  SING N N 33 
A1CJF C12 H11 SING N N 34 
A1CJF C13 H12 SING N N 35 
A1CJF C15 H13 SING N N 36 
A1CJF C16 H14 SING N N 37 
A1CJF C9  H10 SING N N 38 
A1CJF C9  H9  SING N N 39 
A1CJF N1  H5  SING N N 40 
A1CJF N4  H7  SING N N 41 
A1CJF O2  H15 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 
A1CJF SMILES           ACDLabs              14.52   "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cc(C)c12"                                                                                                                 
A1CJF InChI            InChI                1.06    "InChI=1S/C17H15BrN4O3/c1-9-7-19-16-14(9)15(20-8-21-16)17(25)22-12(6-13(23)24)10-2-4-11(18)5-3-10/h2-5,7-8,12H,6H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t12-/m0/s1" 
A1CJF InChIKey         InChI                1.06    VHLIYAPQKKKFFO-LBPRGKRZSA-N                                                                                                                                       
A1CJF SMILES_CANONICAL CACTVS               3.385   "Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3)c12"                                                                                                            
A1CJF SMILES           CACTVS               3.385   "Cc1c[nH]c2ncnc(C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3)c12"                                                                                                              
A1CJF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br"                                                                                                            
A1CJF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br"                                                                                                                 
# 
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 
A1CJF "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(4-bromophenyl)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"        
A1CJF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(4-bromophenyl)-3-[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)carbonylamino]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 
A1CJF "Create component" 2025-07-24 RCSB 
A1CJF "Initial release"  2025-09-17 RCSB 
# 
