data_A1CJC
# 
_chem_comp.id                                    A1CJC 
_chem_comp.name                                  "(3S)-3-(4-bromophenyl)-3-[(2-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                     2025-07-23 
_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                     A1CJC 
_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        7IIX 
_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 
A1CJC N2  N1  N  0 1 N N N N N N -45.647 -30.458 2.202  -0.897 1.258  0.110  N2  A1CJC 1  
A1CJC C3  C1  C  0 1 Y N N N N N -46.426 -29.464 4.256  -2.708 -0.392 0.050  C3  A1CJC 2  
A1CJC C6  C2  C  0 1 N N N N N N -44.283 -30.032 0.210  0.481  3.277  0.171  C6  A1CJC 3  
A1CJC C9  C3  C  0 1 Y N N N N N -46.861 -32.922 0.826  1.687  0.401  0.893  C9  A1CJC 4  
A1CJC C12 C4  C  0 1 Y N N N N N -45.209 -34.070 -1.131 3.531  0.147  -1.153 C12 A1CJC 5  
A1CJC C14 C5  C  0 1 Y N N N N N -47.548 -29.175 5.078  -3.459 -1.334 -0.669 C14 A1CJC 6  
A1CJC C17 C6  C  0 1 Y N N N N N -47.270 -29.076 6.471  -4.508 -2.014 -0.004 C17 A1CJC 7  
A1CJC C1  C7  C  0 1 N N N N N N -43.707 -29.673 6.724  -4.307 -0.557 3.355  C1  A1CJC 8  
A1CJC C10 C8  C  0 1 Y N N N N N -47.093 -34.245 0.389  2.807  -0.390 1.067  C10 A1CJC 9  
A1CJC C11 C9  C  0 1 Y N N N N N -46.268 -34.834 -0.594 3.730  -0.517 0.044  C11 A1CJC 10 
A1CJC C13 C10 C  0 1 Y N N N N N -44.979 -32.748 -0.697 2.408  0.934  -1.328 C13 A1CJC 11 
A1CJC C15 C11 C  0 1 Y N N N N N -48.955 -28.947 4.903  -3.447 -1.844 -2.034 C15 A1CJC 12 
A1CJC C16 C12 C  0 1 Y N N N N N -49.477 -28.725 6.149  -4.435 -2.755 -2.120 C16 A1CJC 13 
A1CJC C2  C13 C  0 1 Y N N N N N -45.102 -29.485 6.170  -4.005 -0.838 1.905  C2  A1CJC 14 
A1CJC C4  C14 C  0 1 N N N N N N -46.525 -29.606 2.764  -1.603 0.352  -0.596 C4  A1CJC 15 
A1CJC C5  C15 C  0 1 N N S N N N -45.573 -30.707 0.758  0.262  1.918  -0.496 C5  A1CJC 16 
A1CJC C7  C16 C  0 1 N N N N N N -44.342 -28.496 0.277  -0.684 4.182  -0.137 C7  A1CJC 17 
A1CJC C8  C17 C  0 1 Y N N N N N -45.795 -32.159 0.297  1.486  1.061  -0.305 C8  A1CJC 18 
A1CJC N1  N2  N  0 1 Y N N N N N -45.217 -29.605 4.845  -3.019 -0.182 1.328  N1  A1CJC 19 
A1CJC N3  N3  N  0 1 Y N N N N N -48.468 -28.797 7.090  -5.075 -2.865 -0.915 N3  A1CJC 20 
A1CJC N4  N4  N  0 1 Y N N N N N -46.056 -29.228 7.067  -4.736 -1.732 1.271  N4  A1CJC 21 
A1CJC O1  O1  O  0 1 N N N N N N -47.377 -28.986 2.121  -1.333 0.148  -1.763 O1  A1CJC 22 
A1CJC O2  O2  O  0 1 N N N N N N -43.266 -27.889 0.475  -0.670 5.458  0.278  O2  A1CJC 23 
A1CJC O3  O3  O  0 1 N N N N N N -45.458 -27.950 0.132  -1.630 3.759  -0.758 O3  A1CJC 24 
A1CJC BR1 BR1 BR 0 0 N N N N N N -46.585 -36.627 -1.186 5.262  -1.600 0.281  BR1 A1CJC 25 
A1CJC H4  H1  H  0 1 N N N N N N -45.012 -30.947 2.800  -1.158 1.474  1.019  H4  A1CJC 26 
A1CJC H6  H2  H  0 1 N N N N N N -44.147 -30.333 -0.839 0.562  3.144  1.250  H6  A1CJC 27 
A1CJC H7  H3  H  0 1 N N N N N N -43.425 -30.377 0.805  1.400  3.725  -0.210 H7  A1CJC 28 
A1CJC H8  H4  H  0 1 N N N N N N -47.507 -32.487 1.575  0.967  0.500  1.692  H8  A1CJC 29 
A1CJC H10 H5  H  0 1 N N N N N N -44.567 -34.503 -1.884 4.251  0.049  -1.952 H10 A1CJC 30 
A1CJC H3  H6  H  0 1 N N N N N N -43.010 -29.884 5.900  -3.722 -1.227 3.985  H3  A1CJC 31 
A1CJC H2  H7  H  0 1 N N N N N N -43.393 -28.756 7.245  -4.049 0.477  3.585  H2  A1CJC 32 
A1CJC H1  H8  H  0 1 N N N N N N -43.704 -30.516 7.431  -5.369 -0.716 3.542  H1  A1CJC 33 
A1CJC H9  H9  H  0 1 N N N N N N -47.910 -34.812 0.811  2.962  -0.909 2.001  H9  A1CJC 34 
A1CJC H11 H10 H  0 1 N N N N N N -44.170 -32.178 -1.129 2.253  1.454  -2.262 H11 A1CJC 35 
A1CJC H12 H11 H  0 1 N N N N N N -49.497 -28.950 3.969  -2.776 -1.548 -2.826 H12 A1CJC 36 
A1CJC H13 H12 H  0 1 N N N N N N -50.516 -28.525 6.363  -4.685 -3.316 -3.008 H13 A1CJC 37 
A1CJC H5  H13 H  0 1 N N N N N N -46.401 -30.136 0.313  0.081  2.061  -1.562 H5  A1CJC 38 
A1CJC H14 H14 H  0 1 N N N N N N -48.590 -28.666 8.074  -5.820 -3.458 -0.733 H14 A1CJC 39 
A1CJC H15 H15 H  0 1 N N N N N N -43.429 -26.953 0.498  -1.440 6.000  0.057  H15 A1CJC 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 
A1CJC BR1 C11 SING N N 1  
A1CJC C12 C13 DOUB Y N 2  
A1CJC C12 C11 SING Y N 3  
A1CJC C13 C8  SING Y N 4  
A1CJC C11 C10 DOUB Y N 5  
A1CJC O3  C7  DOUB N N 6  
A1CJC C6  C7  SING N N 7  
A1CJC C6  C5  SING N N 8  
A1CJC C7  O2  SING N N 9  
A1CJC C8  C5  SING N N 10 
A1CJC C8  C9  DOUB Y N 11 
A1CJC C10 C9  SING Y N 12 
A1CJC C5  N2  SING N N 13 
A1CJC O1  C4  DOUB N N 14 
A1CJC N2  C4  SING N N 15 
A1CJC C4  C3  SING N N 16 
A1CJC C3  N1  DOUB Y N 17 
A1CJC C3  C14 SING Y N 18 
A1CJC N1  C2  SING Y N 19 
A1CJC C15 C14 SING Y N 20 
A1CJC C15 C16 DOUB Y N 21 
A1CJC C14 C17 DOUB Y N 22 
A1CJC C16 N3  SING Y N 23 
A1CJC C2  C1  SING N N 24 
A1CJC C2  N4  DOUB Y N 25 
A1CJC C17 N4  SING Y N 26 
A1CJC C17 N3  SING Y N 27 
A1CJC N2  H4  SING N N 28 
A1CJC C6  H6  SING N N 29 
A1CJC C6  H7  SING N N 30 
A1CJC C9  H8  SING N N 31 
A1CJC C12 H10 SING N N 32 
A1CJC C1  H3  SING N N 33 
A1CJC C1  H2  SING N N 34 
A1CJC C1  H1  SING N N 35 
A1CJC C10 H9  SING N N 36 
A1CJC C13 H11 SING N N 37 
A1CJC C15 H12 SING N N 38 
A1CJC C16 H13 SING N N 39 
A1CJC C5  H5  SING N N 40 
A1CJC N3  H14 SING N N 41 
A1CJC 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 
A1CJC SMILES           ACDLabs              14.52   "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1nc(C)nc2[NH]ccc12"                                                                                                             
A1CJC InChI            InChI                1.06    "InChI=1S/C17H15BrN4O3/c1-9-20-15(12-6-7-19-16(12)21-9)17(25)22-13(8-14(23)24)10-2-4-11(18)5-3-10/h2-7,13H,8H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t13-/m0/s1" 
A1CJC InChIKey         InChI                1.06    UNULYKHBHJMUQB-ZDUSSCGKSA-N                                                                                                                                   
A1CJC SMILES_CANONICAL CACTVS               3.385   "Cc1nc2[nH]ccc2c(n1)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3"                                                                                                        
A1CJC SMILES           CACTVS               3.385   "Cc1nc2[nH]ccc2c(n1)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3"                                                                                                          
A1CJC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2cc[nH]c2n1)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br"                                                                                                        
A1CJC SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2cc[nH]c2n1)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 
A1CJC "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(4-bromophenyl)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"        
A1CJC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(4-bromophenyl)-3-[(2-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 
A1CJC "Create component" 2025-07-23 RCSB 
A1CJC "Initial release"  2025-09-17 RCSB 
# 
