data_A1CJT
# 
_chem_comp.id                                    A1CJT 
_chem_comp.name                                  "(3R)-3-(4-bromo-2-methylphenyl)-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                               "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                     A1CJT 
_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        7IJ0 
_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 
A1CJT N2  N1  N  0 1 Y N N N N N -44.737 -29.214 5.600  2.990  -1.395 0.978  N2  A1CJT 1  
A1CJT C3  C1  C  0 1 Y N N N N N -45.571 -26.934 -0.782 -3.571 0.399  -1.219 C3  A1CJT 2  
A1CJT C6  C2  C  0 1 Y N N N N N -43.464 -27.884 0.818  -1.551 -0.260 0.551  C6  A1CJT 3  
A1CJT C9  C3  C  0 1 N N N N N N -43.646 -30.874 1.353  0.027  2.657  0.161  C9  A1CJT 4  
A1CJT C12 C4  C  0 1 Y N N N N N -45.962 -29.101 5.026  3.322  -0.484 0.065  C12 A1CJT 5  
A1CJT C14 C5  C  0 1 Y N N N N N -46.863 -28.943 7.216  5.563  -1.404 0.124  C14 A1CJT 6  
A1CJT C17 C6  C  0 1 Y N N N N N -49.089 -28.722 6.899  6.654  -0.130 -1.365 C17 A1CJT 7  
A1CJT C1  C7  C  0 1 N N N N N N -47.080 -28.825 -0.191 -2.076 2.005  -2.424 C1  A1CJT 8  
A1CJT C10 C8  C  0 1 N N N N N N -43.635 -31.920 2.477  -0.153 2.418  1.638  C10 A1CJT 9  
A1CJT C11 C9  C  0 1 N N N N N N -46.070 -29.186 3.550  2.320  0.479  -0.447 C11 A1CJT 10 
A1CJT C13 C10 C  0 1 Y N N N N N -44.645 -29.180 6.922  3.879  -2.253 1.436  C13 A1CJT 11 
A1CJT C15 C11 C  0 1 Y N N N N N -47.120 -28.971 5.831  4.646  -0.461 -0.399 C15 A1CJT 12 
A1CJT C16 C12 C  0 1 Y N N N N N -48.542 -28.819 5.648  5.394  0.342  -1.359 C16 A1CJT 13 
A1CJT C2  C13 C  0 1 Y N N N N N -45.743 -28.124 -0.063 -2.329 0.995  -1.334 C2  A1CJT 14 
A1CJT C4  C14 C  0 1 Y N N N N N -44.356 -26.246 -0.691 -3.803 -0.527 -0.218 C4  A1CJT 15 
A1CJT C5  C15 C  0 1 Y N N N N N -43.294 -26.703 0.093  -2.792 -0.857 0.667  C5  A1CJT 16 
A1CJT C7  C16 C  0 1 Y N N N N N -44.676 -28.604 0.739  -1.319 0.666  -0.450 C7  A1CJT 17 
A1CJT C8  C17 C  0 1 N N R N N N -44.817 -29.885 1.542  0.035  1.316  -0.576 C8  A1CJT 18 
A1CJT N1  N2  N  0 1 N N N N N N -44.972 -29.642 2.963  1.053  0.441  0.012  N1  A1CJT 19 
A1CJT N3  N3  N  0 1 Y N N N N N -45.640 -29.049 7.797  5.132  -2.269 1.031  N3  A1CJT 20 
A1CJT N4  N4  N  0 1 Y N N N N N -48.079 -28.795 7.839  6.767  -1.172 -0.485 N4  A1CJT 21 
A1CJT O1  O1  O  0 1 N N N N N N -44.402 -32.901 2.365  -0.127 1.291  2.075  O1  A1CJT 22 
A1CJT O2  O2  O  0 1 N N N N N N -47.105 -28.901 2.962  2.640  1.304  -1.280 O2  A1CJT 23 
A1CJT O3  O3  O  0 1 N N N N N N -42.871 -31.678 3.440  -0.341 3.455  2.468  O3  A1CJT 24 
A1CJT BR1 BR1 BR 0 0 N N N N N N -44.144 -24.656 -1.663 -5.501 -1.343 -0.060 BR1 A1CJT 25 
A1CJT H4  H1  H  0 1 N N N N N N -46.369 -26.551 -1.401 -4.361 0.660  -1.907 H4  A1CJT 26 
A1CJT H6  H2  H  0 1 N N N N N N -42.663 -28.249 1.444  -0.761 -0.517 1.242  H6  A1CJT 27 
A1CJT H8  H3  H  0 1 N N N N N N -43.757 -31.385 0.385  -0.793 3.270  -0.211 H8  A1CJT 28 
A1CJT H9  H4  H  0 1 N N N N N N -42.697 -30.318 1.368  0.973  3.171  -0.012 H9  A1CJT 29 
A1CJT H13 H5  H  0 1 N N N N N N -50.141 -28.607 7.116  7.457  0.256  -1.976 H13 A1CJT 30 
A1CJT H3  H6  H  0 1 N N N N N N -47.043 -29.536 -1.029 -2.319 3.003  -2.058 H3  A1CJT 31 
A1CJT H2  H7  H  0 1 N N N N N N -47.300 -29.367 0.740  -1.026 1.970  -2.715 H2  A1CJT 32 
A1CJT H1  H8  H  0 1 N N N N N N -47.868 -28.080 -0.377 -2.700 1.772  -3.286 H1  A1CJT 33 
A1CJT H11 H9  H  0 1 N N N N N N -43.651 -29.269 7.336  3.566  -2.974 2.177  H11 A1CJT 34 
A1CJT H12 H10 H  0 1 N N N N N N -49.072 -28.788 4.708  5.010  1.160  -1.950 H12 A1CJT 35 
A1CJT H5  H11 H  0 1 N N N N N N -42.364 -26.156 0.137  -2.972 -1.580 1.448  H5  A1CJT 36 
A1CJT H7  H12 H  0 1 N N N N N N -45.724 -30.394 1.184  0.262  1.481  -1.629 H7  A1CJT 37 
A1CJT H10 H13 H  0 1 N N N N N N -44.185 -29.834 3.549  0.816  -0.165 0.731  H10 A1CJT 38 
A1CJT H14 H14 H  0 1 N N N N N N -48.213 -28.747 8.829  7.581  -1.672 -0.317 H14 A1CJT 39 
A1CJT H15 H15 H  0 1 N N N N N N -42.957 -32.363 4.093  -0.452 3.252  3.407  H15 A1CJT 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 
A1CJT BR1 C4  SING N N 1  
A1CJT C3  C4  DOUB Y N 2  
A1CJT C3  C2  SING Y N 3  
A1CJT C4  C5  SING Y N 4  
A1CJT C1  C2  SING N N 5  
A1CJT C2  C7  DOUB Y N 6  
A1CJT C5  C6  DOUB Y N 7  
A1CJT C7  C6  SING Y N 8  
A1CJT C7  C8  SING N N 9  
A1CJT C9  C8  SING N N 10 
A1CJT C9  C10 SING N N 11 
A1CJT C8  N1  SING N N 12 
A1CJT O1  C10 DOUB N N 13 
A1CJT C10 O3  SING N N 14 
A1CJT O2  C11 DOUB N N 15 
A1CJT N1  C11 SING N N 16 
A1CJT C11 C12 SING N N 17 
A1CJT C12 N2  DOUB Y N 18 
A1CJT C12 C15 SING Y N 19 
A1CJT N2  C13 SING Y N 20 
A1CJT C16 C15 SING Y N 21 
A1CJT C16 C17 DOUB Y N 22 
A1CJT C15 C14 DOUB Y N 23 
A1CJT C17 N4  SING Y N 24 
A1CJT C13 N3  DOUB Y N 25 
A1CJT C14 N3  SING Y N 26 
A1CJT C14 N4  SING Y N 27 
A1CJT C3  H4  SING N N 28 
A1CJT C6  H6  SING N N 29 
A1CJT C9  H8  SING N N 30 
A1CJT C9  H9  SING N N 31 
A1CJT C17 H13 SING N N 32 
A1CJT C1  H3  SING N N 33 
A1CJT C1  H2  SING N N 34 
A1CJT C1  H1  SING N N 35 
A1CJT C13 H11 SING N N 36 
A1CJT C16 H12 SING N N 37 
A1CJT C5  H5  SING N N 38 
A1CJT C8  H7  SING N N 39 
A1CJT N1  H10 SING N N 40 
A1CJT N4  H14 SING N N 41 
A1CJT O3  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 
A1CJT SMILES           ACDLabs              14.52   "Brc1ccc(c(C)c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                               
A1CJT InChI            InChI                1.06    "InChI=1S/C17H15BrN4O3/c1-9-6-10(18)2-3-11(9)13(7-14(23)24)22-17(25)15-12-4-5-19-16(12)21-8-20-15/h2-6,8,13H,7H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t13-/m1/s1" 
A1CJT InChIKey         InChI                1.06    HNUSOTYOPVBELS-CYBMUJFWSA-N                                                                                                                                     
A1CJT SMILES_CANONICAL CACTVS               3.385   "Cc1cc(Br)ccc1[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23"                                                                                                            
A1CJT SMILES           CACTVS               3.385   "Cc1cc(Br)ccc1[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23"                                                                                                              
A1CJT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br"                                                                                                            
A1CJT SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)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 
A1CJT "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(4-bromo-2-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"          
A1CJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-(4-bromanyl-2-methyl-phenyl)-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 
A1CJT "Create component" 2025-07-24 RCSB 
A1CJT "Initial release"  2025-09-17 RCSB 
# 
