data_A1CJD
# 
_chem_comp.id                                    A1CJD 
_chem_comp.name                                  "(3R)-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                     A1CJD 
_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 
A1CJD O1  O1  O  0 1 N N N N N N -47.384 -29.082 2.563  -1.168 -0.208 1.643  O1  A1CJD 1  
A1CJD C1  C1  C  0 1 N N N N N N -43.941 -29.236 7.439  -4.694 -0.029 -3.160 C1  A1CJD 2  
A1CJD C2  C2  C  0 1 Y N N N N N -45.306 -29.161 6.788  -4.259 -0.533 -1.808 C2  A1CJD 3  
A1CJD C3  C3  C  0 1 Y N N N N N -46.471 -29.246 4.774  -2.754 -0.416 -0.063 C3  A1CJD 4  
A1CJD C4  C4  C  0 1 N N N N N N -46.433 -29.399 3.279  -1.545 0.176  0.553  C4  A1CJD 5  
A1CJD C5  C5  C  0 1 N N R N N N -44.933 -30.179 1.427  0.268  1.804  0.561  C5  A1CJD 6  
A1CJD C6  C6  C  0 1 N N N N N N -43.604 -30.965 1.364  0.447  3.205  -0.027 C6  A1CJD 7  
A1CJD C7  C7  C  0 1 N N N N N N -43.564 -32.021 2.471  -0.750 4.052  0.320  C7  A1CJD 8  
A1CJD C8  C8  C  0 1 Y N N N N N -44.926 -28.883 0.632  1.523  1.000  0.333  C8  A1CJD 9  
A1CJD C10 C9  C  0 1 Y N N N N N -43.847 -26.793 -0.034 3.590  0.109  1.149  C10 A1CJD 10 
A1CJD C11 C10 C  0 1 Y N N N N N -44.980 -26.475 -0.813 3.824  -0.474 -0.083 C11 A1CJD 11 
A1CJD C12 C11 C  0 1 Y N N N N N -46.077 -27.348 -0.867 2.912  -0.311 -1.110 C12 A1CJD 12 
A1CJD C13 C12 C  0 1 Y N N N N N -46.053 -28.545 -0.142 1.759  0.422  -0.900 C13 A1CJD 13 
A1CJD C14 C13 C  0 1 Y N N N N N -47.680 -29.053 5.492  -3.480 -1.421 0.595  C14 A1CJD 14 
A1CJD C15 C14 C  0 1 Y N N N N N -49.084 -28.941 5.194  -3.356 -2.125 1.866  C15 A1CJD 15 
A1CJD C16 C15 C  0 1 Y N N N N N -49.728 -28.760 6.390  -4.379 -2.996 1.931  C16 A1CJD 16 
A1CJD C17 C16 C  0 1 Y N N N N N -47.525 -28.929 6.901  -4.631 -1.948 -0.036 C17 A1CJD 17 
A1CJD C9  C17 C  0 1 Y N N N N N -43.826 -27.997 0.697  2.440  0.846  1.357  C9  A1CJD 18 
A1CJD N1  N1  N  0 1 Y N N N N N -45.304 -29.291 5.463  -3.183 -0.009 -1.256 N1  A1CJD 19 
A1CJD N2  N2  N  0 1 N N N N N N -45.283 -29.915 2.821  -0.862 1.141  -0.094 N2  A1CJD 20 
A1CJD N3  N3  N  0 1 Y N N N N N -48.792 -28.751 7.409  -5.146 -2.902 0.801  N3  A1CJD 21 
A1CJD N4  N4  N  0 1 Y N N N N N -46.351 -28.976 7.600  -4.974 -1.474 -1.226 N4  A1CJD 22 
A1CJD O2  O2  O  0 1 N N N N N N -43.039 -31.658 3.543  -0.773 5.352  -0.015 O2  A1CJD 23 
A1CJD O3  O3  O  0 1 N N N N N N -44.084 -33.135 2.243  -1.690 3.561  0.900  O3  A1CJD 24 
A1CJD BR1 BR1 BR 0 0 N N N N N N -45.085 -24.867 -1.813 5.398  -1.483 -0.369 BR1 A1CJD 25 
A1CJD H3  H1  H  0 1 N N N N N N -43.174 -29.390 6.666  -5.376 0.812  -3.032 H3  A1CJD 26 
A1CJD H2  H2  H  0 1 N N N N N N -43.738 -28.297 7.975  -3.820 0.295  -3.725 H2  A1CJD 27 
A1CJD H1  H3  H  0 1 N N N N N N -43.919 -30.076 8.149  -5.200 -0.829 -3.700 H1  A1CJD 28 
A1CJD H5  H4  H  0 1 N N N N N N -45.712 -30.825 0.995  0.075  1.880  1.630  H5  A1CJD 29 
A1CJD H7  H5  H  0 1 N N N N N N -43.520 -31.460 0.385  1.347  3.661  0.388  H7  A1CJD 30 
A1CJD H6  H6  H  0 1 N N N N N N -42.763 -30.268 1.495  0.542  3.136  -1.110 H6  A1CJD 31 
A1CJD H9  H7  H  0 1 N N N N N N -43.004 -26.119 0.001  4.306  -0.011 1.948  H9  A1CJD 32 
A1CJD H10 H8  H  0 1 N N N N N N -46.939 -27.097 -1.467 3.094  -0.767 -2.072 H10 A1CJD 33 
A1CJD H11 H9  H  0 1 N N N N N N -46.902 -29.212 -0.176 1.042  0.542  -1.699 H11 A1CJD 34 
A1CJD H12 H10 H  0 1 N N N N N N -49.541 -28.990 4.217  -2.590 -1.976 2.612  H12 A1CJD 35 
A1CJD H13 H11 H  0 1 N N N N N N -50.794 -28.643 6.517  -4.568 -3.670 2.754  H13 A1CJD 36 
A1CJD H8  H12 H  0 1 N N N N N N -42.970 -28.243 1.307  2.257  1.302  2.318  H8  A1CJD 37 
A1CJD H4  H13 H  0 1 N N N N N N -44.591 -30.143 3.506  -1.119 1.396  -0.994 H4  A1CJD 38 
A1CJD H14 H14 H  0 1 N N N N N N -49.006 -28.632 8.379  -5.938 -3.432 0.620  H14 A1CJD 39 
A1CJD H15 H15 H  0 1 N N N N N N -43.091 -32.364 4.177  -1.562 5.854  0.228  H15 A1CJD 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 
A1CJD BR1 C11 SING N N 1  
A1CJD C12 C11 DOUB Y N 2  
A1CJD C12 C13 SING Y N 3  
A1CJD C11 C10 SING Y N 4  
A1CJD C13 C8  DOUB Y N 5  
A1CJD C10 C9  DOUB Y N 6  
A1CJD C8  C9  SING Y N 7  
A1CJD C8  C5  SING N N 8  
A1CJD C6  C5  SING N N 9  
A1CJD C6  C7  SING N N 10 
A1CJD C5  N2  SING N N 11 
A1CJD O3  C7  DOUB N N 12 
A1CJD C7  O2  SING N N 13 
A1CJD O1  C4  DOUB N N 14 
A1CJD N2  C4  SING N N 15 
A1CJD C4  C3  SING N N 16 
A1CJD C3  N1  DOUB Y N 17 
A1CJD C3  C14 SING Y N 18 
A1CJD C15 C14 SING Y N 19 
A1CJD C15 C16 DOUB Y N 20 
A1CJD N1  C2  SING Y N 21 
A1CJD C14 C17 DOUB Y N 22 
A1CJD C16 N3  SING Y N 23 
A1CJD C2  C1  SING N N 24 
A1CJD C2  N4  DOUB Y N 25 
A1CJD C17 N3  SING Y N 26 
A1CJD C17 N4  SING Y N 27 
A1CJD C1  H3  SING N N 28 
A1CJD C1  H2  SING N N 29 
A1CJD C1  H1  SING N N 30 
A1CJD C5  H5  SING N N 31 
A1CJD C6  H7  SING N N 32 
A1CJD C6  H6  SING N N 33 
A1CJD C10 H9  SING N N 34 
A1CJD C12 H10 SING N N 35 
A1CJD C13 H11 SING N N 36 
A1CJD C15 H12 SING N N 37 
A1CJD C16 H13 SING N N 38 
A1CJD C9  H8  SING N N 39 
A1CJD N2  H4  SING N N 40 
A1CJD N3  H14 SING N N 41 
A1CJD 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 
A1CJD SMILES           ACDLabs              14.52   "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1nc(C)nc2[NH]ccc12"                                                                                                             
A1CJD 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-/m1/s1" 
A1CJD InChIKey         InChI                1.06    UNULYKHBHJMUQB-CYBMUJFWSA-N                                                                                                                                   
A1CJD SMILES_CANONICAL CACTVS               3.385   "Cc1nc2[nH]ccc2c(n1)C(=O)N[C@H](CC(O)=O)c3ccc(Br)cc3"                                                                                                         
A1CJD SMILES           CACTVS               3.385   "Cc1nc2[nH]ccc2c(n1)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3"                                                                                                          
A1CJD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2cc[nH]c2n1)C(=O)N[C@H](CC(=O)O)c3ccc(cc3)Br"                                                                                                         
A1CJD 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 
A1CJD "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(4-bromophenyl)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"        
A1CJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-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 
A1CJD "Create component" 2025-07-23 RCSB 
A1CJD "Initial release"  2025-09-17 RCSB 
# 
