data_A1CJ4
# 
_chem_comp.id                                    A1CJ4 
_chem_comp.name                                  "(3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 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                        324.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJ4 
_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        7IJ8 
_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 
A1CJ4 N2  N1  N 0 1 Y N N N N N -44.657 -29.474 4.620  -1.828 -1.639 -0.589 N2  A1CJ4 1  
A1CJ4 C3  C1  C 0 1 N N N N N N -43.266 -31.053 0.524  1.690  1.860  0.181  C3  A1CJ4 2  
A1CJ4 C6  C2  C 0 1 Y N N N N N -45.833 -29.266 3.981  -1.965 -0.471 0.036  C6  A1CJ4 3  
A1CJ4 C9  C3  C 0 1 Y N N N N N -47.001 -29.036 4.732  -3.260 0.041  0.209  C9  A1CJ4 4  
A1CJ4 C12 C4  C 0 1 Y N N N N N -44.493 -28.753 -0.005 2.874  -0.290 0.533  C12 A1CJ4 5  
A1CJ4 C14 C5  C 0 1 Y N N N N N -45.425 -26.887 -1.328 5.208  -0.338 0.005  C14 A1CJ4 6  
A1CJ4 C17 C6  C 0 1 Y N N N N N -43.438 -27.892 0.386  2.829  -1.670 0.461  C17 A1CJ4 7  
A1CJ4 C1  C7  C 0 1 N N N N N N -45.740 -31.017 -0.060 1.510  0.668  2.369  C1  A1CJ4 8  
A1CJ4 C10 C8  C 0 1 Y N N N N N -48.390 -28.800 4.474  -3.827 1.240  0.815  C10 A1CJ4 9  
A1CJ4 C11 C9  C 0 1 Y N N N N N -48.985 -28.674 5.701  -5.162 1.160  0.663  C11 A1CJ4 10 
A1CJ4 C13 C10 C 0 1 Y N N N N N -45.497 -28.212 -0.855 4.063  0.376  0.305  C13 A1CJ4 11 
A1CJ4 C15 C11 C 0 1 Y N N N N N -44.354 -26.060 -0.946 5.167  -1.718 -0.055 C15 A1CJ4 12 
A1CJ4 C16 C12 C 0 1 Y N N N N N -43.362 -26.566 -0.090 3.976  -2.384 0.167  C16 A1CJ4 13 
A1CJ4 C2  C13 C 0 1 N N R N N N -44.575 -30.196 0.549  1.624  0.488  0.854  C2  A1CJ4 14 
A1CJ4 C4  C14 C 0 1 N N N N N N -43.188 -32.149 1.608  1.678  1.687  -1.316 C4  A1CJ4 15 
A1CJ4 C5  C15 C 0 1 N N N N N N -45.852 -29.301 2.501  -0.782 0.267  0.536  C5  A1CJ4 16 
A1CJ4 C7  C16 C 0 1 Y N N N N N -44.622 -29.465 5.949  -2.878 -2.299 -1.035 C7  A1CJ4 17 
A1CJ4 C8  C17 C 0 1 Y N N N N N -46.808 -29.062 6.128  -4.355 -0.705 -0.287 C8  A1CJ4 18 
A1CJ4 N1  N2  N 0 1 N N N N N N -44.846 -29.994 1.965  0.454  -0.242 0.360  N1  A1CJ4 19 
A1CJ4 N3  N3  N 0 1 Y N N N N N -45.641 -29.273 6.774  -4.112 -1.858 -0.895 N3  A1CJ4 20 
A1CJ4 N4  N4  N 0 1 Y N N N N N -48.035 -28.839 6.696  -5.489 0.004  0.006  N4  A1CJ4 21 
A1CJ4 O1  O1  O 0 1 N N N N N N -42.777 -31.768 2.722  1.730  2.763  -2.117 O1  A1CJ4 22 
A1CJ4 O2  O2  O 0 1 N N N N N N -46.748 -28.784 1.857  -0.925 1.332  1.104  O2  A1CJ4 23 
A1CJ4 O3  O3  O 0 1 N N N N N N -43.547 -33.325 1.349  1.622  0.579  -1.795 O3  A1CJ4 24 
A1CJ4 H5  H1  H 0 1 N N N N N N -43.194 -31.539 -0.460 0.829  2.456  0.484  H5  A1CJ4 25 
A1CJ4 H4  H2  H 0 1 N N N N N N -42.411 -30.375 0.661  2.607  2.368  0.481  H4  A1CJ4 26 
A1CJ4 H12 H3  H 0 1 N N N N N N -46.193 -26.506 -1.985 6.139  0.183  -0.169 H12 A1CJ4 27 
A1CJ4 H15 H4  H 0 1 N N N N N N -42.678 -28.257 1.061  1.899  -2.190 0.635  H15 A1CJ4 28 
A1CJ4 H2  H5  H 0 1 N N N N N N -45.743 -32.028 0.373  0.606  1.231  2.601  H2  A1CJ4 29 
A1CJ4 H1  H6  H 0 1 N N N N N N -46.695 -30.520 0.164  1.462  -0.310 2.849  H1  A1CJ4 30 
A1CJ4 H3  H7  H 0 1 N N N N N N -45.609 -31.086 -1.150 2.381  1.211  2.737  H3  A1CJ4 31 
A1CJ4 H8  H8  H 0 1 N N N N N N -48.870 -28.735 3.509  -3.281 2.039  1.295  H8  A1CJ4 32 
A1CJ4 H9  H9  H 0 1 N N N N N N -50.034 -28.476 5.867  -5.870 1.899  1.008  H9  A1CJ4 33 
A1CJ4 H11 H10 H 0 1 N N N N N N -46.333 -28.831 -1.144 4.097  1.454  0.361  H11 A1CJ4 34 
A1CJ4 H13 H11 H 0 1 N N N N N N -44.295 -25.044 -1.308 6.062  -2.276 -0.290 H13 A1CJ4 35 
A1CJ4 H14 H12 H 0 1 N N N N N N -42.536 -25.936 0.206  3.944  -3.462 0.120  H14 A1CJ4 36 
A1CJ4 H7  H13 H 0 1 N N N N N N -43.658 -29.632 6.406  -2.720 -3.242 -1.536 H7  A1CJ4 37 
A1CJ4 H6  H14 H 0 1 N N N N N N -44.208 -30.421 2.606  0.568  -1.092 -0.094 H6  A1CJ4 38 
A1CJ4 H10 H15 H 0 1 N N N N N N -48.217 -28.801 7.679  -6.391 -0.272 -0.217 H10 A1CJ4 39 
A1CJ4 H16 H16 H 0 1 N N N N N N -42.781 -32.499 3.328  1.720  2.601  -3.070 H16 A1CJ4 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 
A1CJ4 C14 C15 DOUB Y N 1  
A1CJ4 C14 C13 SING Y N 2  
A1CJ4 C15 C16 SING Y N 3  
A1CJ4 C13 C12 DOUB Y N 4  
A1CJ4 C16 C17 DOUB Y N 5  
A1CJ4 C1  C2  SING N N 6  
A1CJ4 C12 C17 SING Y N 7  
A1CJ4 C12 C2  SING N N 8  
A1CJ4 C3  C2  SING N N 9  
A1CJ4 C3  C4  SING N N 10 
A1CJ4 C2  N1  SING N N 11 
A1CJ4 O3  C4  DOUB N N 12 
A1CJ4 C4  O1  SING N N 13 
A1CJ4 O2  C5  DOUB N N 14 
A1CJ4 N1  C5  SING N N 15 
A1CJ4 C5  C6  SING N N 16 
A1CJ4 C6  N2  DOUB Y N 17 
A1CJ4 C6  C9  SING Y N 18 
A1CJ4 C10 C9  SING Y N 19 
A1CJ4 C10 C11 DOUB Y N 20 
A1CJ4 N2  C7  SING Y N 21 
A1CJ4 C9  C8  DOUB Y N 22 
A1CJ4 C11 N4  SING Y N 23 
A1CJ4 C7  N3  DOUB Y N 24 
A1CJ4 C8  N4  SING Y N 25 
A1CJ4 C8  N3  SING Y N 26 
A1CJ4 C3  H5  SING N N 27 
A1CJ4 C3  H4  SING N N 28 
A1CJ4 C14 H12 SING N N 29 
A1CJ4 C17 H15 SING N N 30 
A1CJ4 C1  H2  SING N N 31 
A1CJ4 C1  H1  SING N N 32 
A1CJ4 C1  H3  SING N N 33 
A1CJ4 C10 H8  SING N N 34 
A1CJ4 C11 H9  SING N N 35 
A1CJ4 C13 H11 SING N N 36 
A1CJ4 C15 H13 SING N N 37 
A1CJ4 C16 H14 SING N N 38 
A1CJ4 C7  H7  SING N N 39 
A1CJ4 N1  H6  SING N N 40 
A1CJ4 N4  H10 SING N N 41 
A1CJ4 O1  H16 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 
A1CJ4 SMILES           ACDLabs              14.52   "O=C(O)CC(C)(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1"                                                                                                             
A1CJ4 InChI            InChI                1.06    "InChI=1S/C17H16N4O3/c1-17(9-13(22)23,11-5-3-2-4-6-11)21-16(24)14-12-7-8-18-15(12)20-10-19-14/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t17-/m1/s1" 
A1CJ4 InChIKey         InChI                1.06    WMPCAEILPCSLHO-QGZVFWFLSA-N                                                                                                                               
A1CJ4 SMILES_CANONICAL CACTVS               3.385   "C[C@](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3"                                                                                                          
A1CJ4 SMILES           CACTVS               3.385   "C[C](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3"                                                                                                           
A1CJ4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@](CC(=O)O)(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                         
A1CJ4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CC(=O)O)(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                             
# 
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 
A1CJ4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid"      
A1CJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-phenyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)butanoic 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 
A1CJ4 "Create component" 2025-07-24 RCSB 
A1CJ4 "Initial release"  2025-09-17 RCSB 
# 
