data_A1L0X
# 
_chem_comp.id                                    A1L0X 
_chem_comp.name                                  "2-[[6-methyl-5-oxidanyl-2-[(4-phenylphenyl)methyl]pyrimidin-4-yl]carbonylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        377.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0X 
_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        8Z35 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L0X C1  C1  C 0 1 Y N N N N N 23.423 -16.250 -3.264 1.864  -3.259 -0.259 C1  A1L0X 1  
A1L0X C2  C2  C 0 1 Y N N N N N 23.694 -14.851 -5.072 0.984  -1.686 1.168  C2  A1L0X 2  
A1L0X C3  C3  C 0 1 Y N N N N N 25.080 -14.577 -3.258 2.721  -1.020 -0.187 C3  A1L0X 3  
A1L0X C7  C4  C 0 1 N N N N N N 27.512 -13.291 -0.674 4.523  2.307  -0.573 C7  A1L0X 4  
A1L0X C6  C5  C 0 1 N N N N N N 26.232 -13.821 -2.667 3.656  0.032  -0.650 C6  A1L0X 5  
A1L0X O2  O1  O 0 1 N N N N N N 26.851 -13.037 -3.378 4.475  -0.220 -1.512 O2  A1L0X 6  
A1L0X C4  C6  C 0 1 Y N N N N N 24.452 -15.613 -2.621 2.769  -2.308 -0.734 C4  A1L0X 7  
A1L0X C5  C7  C 0 1 N N N N N N 23.261 -14.445 -6.454 -0.020 -1.342 2.238  C5  A1L0X 8  
A1L0X O3  O2  O 0 1 N N N N N N 28.587 -13.014 1.407  4.984  4.682  -0.079 O3  A1L0X 9  
A1L0X C11 C8  C 0 1 Y N N N N N 20.908 -14.083 -5.587 -1.435 0.518  1.344  C11 A1L0X 10 
A1L0X C13 C9  C 0 1 Y N N N N N 19.217 -12.930 -6.879 -3.610 0.101  0.419  C13 A1L0X 11 
A1L0X C15 C10 C 0 1 Y N N N N N 21.457 -13.247 -7.747 -2.292 -1.721 1.258  C15 A1L0X 12 
A1L0X N1  N1  N 0 1 Y N N N N N 23.044 -15.871 -4.494 1.000  -2.910 0.676  N1  A1L0X 13 
A1L0X C18 C11 C 0 1 Y N N N N N 15.833 -12.049 -8.337 -6.180 2.425  -1.042 C18 A1L0X 14 
A1L0X C10 C12 C 0 1 Y N N N N N 21.852 -13.916 -6.596 -1.285 -0.834 1.595  C10 A1L0X 15 
A1L0X C12 C13 C 0 1 Y N N N N N 19.616 -13.601 -5.724 -2.593 0.990  0.760  C12 A1L0X 16 
A1L0X C14 C14 C 0 1 Y N N N N N 20.167 -12.759 -7.888 -3.452 -1.261 0.669  C14 A1L0X 17 
A1L0X C16 C15 C 0 1 Y N N N N N 17.835 -12.397 -7.022 -4.858 0.602  -0.209 C16 A1L0X 18 
A1L0X C17 C16 C 0 1 Y N N N N N 17.116 -12.561 -8.206 -5.017 1.964  -0.459 C17 A1L0X 19 
A1L0X C19 C17 C 0 1 Y N N N N N 15.247 -11.366 -7.294 -7.186 1.538  -1.379 C19 A1L0X 20 
A1L0X O1  O3  O 0 1 N N N N N N 24.775 -16.060 -1.376 3.671  -2.624 -1.697 O1  A1L0X 21 
A1L0X N2  N2  N 0 1 Y N N N N N 24.705 -14.182 -4.517 1.818  -0.757 0.757  N2  A1L0X 22 
A1L0X C8  C18 C 0 1 N N N N N N 27.664 -13.607 0.808  4.252  3.586  0.177  C8  A1L0X 23 
A1L0X C9  C19 C 0 1 N N N N N N 22.684 -17.386 -2.629 1.870  -4.661 -0.810 C9  A1L0X 24 
A1L0X O4  O4  O 0 1 N N N N N N 26.877 -14.430 1.325  3.377  3.625  1.009  O4  A1L0X 25 
A1L0X N3  N3  N 0 1 N N N N N N 26.506 -14.055 -1.381 3.598  1.268  -0.115 N3  A1L0X 26 
A1L0X C20 C20 C 0 1 Y N N N N N 15.941 -11.190 -6.115 -7.034 0.185  -1.133 C20 A1L0X 27 
A1L0X C21 C21 C 0 1 Y N N N N N 17.226 -11.698 -5.981 -5.875 -0.287 -0.550 C21 A1L0X 28 
A1L0X H1  H1  H 0 1 N N N N N N 28.481 -13.478 -1.160 4.381  2.476  -1.641 H1  A1L0X 29 
A1L0X H2  H2  H 0 1 N N N N N N 23.353 -15.327 -7.105 -0.244 -2.233 2.825  H2  A1L0X 30 
A1L0X H3  H3  H 0 1 N N N N N N 23.948 -13.660 -6.801 0.392  -0.571 2.889  H3  A1L0X 31 
A1L0X H4  H4  H 0 1 N N N N N N 28.599 -13.285 2.318  4.773  5.479  0.427  H4  A1L0X 32 
A1L0X H5  H5  H 0 1 N N N N N N 21.188 -14.598 -4.680 -0.646 1.206  1.609  H5  A1L0X 33 
A1L0X H6  H6  H 0 1 N N N N N N 22.168 -13.104 -8.547 -2.169 -2.776 1.457  H6  A1L0X 34 
A1L0X H7  H7  H 0 1 N N N N N N 15.291 -12.187 -9.261 -6.306 3.480  -1.232 H7  A1L0X 35 
A1L0X H8  H8  H 0 1 N N N N N N 18.907 -13.748 -4.923 -2.711 2.046  0.568  H8  A1L0X 36 
A1L0X H9  H9  H 0 1 N N N N N N 19.892 -12.238 -8.793 -4.237 -1.954 0.407  H9  A1L0X 37 
A1L0X H10 H10 H 0 1 N N N N N N 17.564 -13.094 -9.032 -4.232 2.657  -0.197 H10 A1L0X 38 
A1L0X H11 H11 H 0 1 N N N N N N 14.248 -10.970 -7.399 -8.094 1.903  -1.835 H11 A1L0X 39 
A1L0X H12 H12 H 0 1 N N N N N N 25.497 -15.547 -1.032 3.353  -2.474 -2.598 H12 A1L0X 40 
A1L0X H13 H13 H 0 1 N N N N N N 21.904 -17.746 -3.316 2.545  -5.281 -0.221 H13 A1L0X 41 
A1L0X H14 H14 H 0 1 N N N N N N 23.386 -18.204 -2.411 0.862  -5.075 -0.762 H14 A1L0X 42 
A1L0X H15 H15 H 0 1 N N N N N N 22.219 -17.043 -1.693 2.205  -4.643 -1.847 H15 A1L0X 43 
A1L0X H16 H16 H 0 1 N N N N N N 15.484 -10.656 -5.295 -7.823 -0.503 -1.398 H16 A1L0X 44 
A1L0X H17 H17 H 0 1 N N N N N N 17.762 -11.549 -5.055 -5.757 -1.343 -0.359 H17 A1L0X 45 
A1L0X H18 H18 H 0 1 N N N N N N 27.254 -12.226 -0.767 5.549  1.988  -0.389 H18 A1L0X 46 
A1L0X H19 H19 H 0 1 N N N N N N 26.006 -14.773 -0.896 2.945  1.469  0.573  H19 A1L0X 47 
# 
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 
A1L0X C18 C17 DOUB Y N 1  
A1L0X C18 C19 SING Y N 2  
A1L0X C17 C16 SING Y N 3  
A1L0X C14 C15 DOUB Y N 4  
A1L0X C14 C13 SING Y N 5  
A1L0X C15 C10 SING Y N 6  
A1L0X C19 C20 DOUB Y N 7  
A1L0X C16 C13 SING N N 8  
A1L0X C16 C21 DOUB Y N 9  
A1L0X C13 C12 DOUB Y N 10 
A1L0X C10 C5  SING N N 11 
A1L0X C10 C11 DOUB Y N 12 
A1L0X C5  C2  SING N N 13 
A1L0X C20 C21 SING Y N 14 
A1L0X C12 C11 SING Y N 15 
A1L0X C2  N2  DOUB Y N 16 
A1L0X C2  N1  SING Y N 17 
A1L0X N2  C3  SING Y N 18 
A1L0X N1  C1  DOUB Y N 19 
A1L0X O2  C6  DOUB N N 20 
A1L0X C1  C9  SING N N 21 
A1L0X C1  C4  SING Y N 22 
A1L0X C3  C6  SING N N 23 
A1L0X C3  C4  DOUB Y N 24 
A1L0X C6  N3  SING N N 25 
A1L0X C4  O1  SING N N 26 
A1L0X N3  C7  SING N N 27 
A1L0X C7  C8  SING N N 28 
A1L0X C8  O4  DOUB N N 29 
A1L0X C8  O3  SING N N 30 
A1L0X C7  H1  SING N N 31 
A1L0X C5  H2  SING N N 32 
A1L0X C5  H3  SING N N 33 
A1L0X O3  H4  SING N N 34 
A1L0X C11 H5  SING N N 35 
A1L0X C15 H6  SING N N 36 
A1L0X C18 H7  SING N N 37 
A1L0X C12 H8  SING N N 38 
A1L0X C14 H9  SING N N 39 
A1L0X C17 H10 SING N N 40 
A1L0X C19 H11 SING N N 41 
A1L0X O1  H12 SING N N 42 
A1L0X C9  H13 SING N N 43 
A1L0X C9  H14 SING N N 44 
A1L0X C9  H15 SING N N 45 
A1L0X C20 H16 SING N N 46 
A1L0X C21 H17 SING N N 47 
A1L0X C7  H18 SING N N 48 
A1L0X N3  H19 SING N N 49 
# 
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 
A1L0X InChI            InChI                1.06  "InChI=1S/C21H19N3O4/c1-13-20(27)19(21(28)22-12-18(25)26)24-17(23-13)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,27H,11-12H2,1H3,(H,22,28)(H,25,26)" 
A1L0X InChIKey         InChI                1.06  RNJLQAHYMHEWME-UHFFFAOYSA-N                                                                                                                         
A1L0X SMILES_CANONICAL CACTVS               3.385 "Cc1nc(Cc2ccc(cc2)c3ccccc3)nc(C(=O)NCC(O)=O)c1O"                                                                                                    
A1L0X SMILES           CACTVS               3.385 "Cc1nc(Cc2ccc(cc2)c3ccccc3)nc(C(=O)NCC(O)=O)c1O"                                                                                                    
A1L0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)Cc2ccc(cc2)c3ccccc3)C(=O)NCC(=O)O)O"                                                                                                  
A1L0X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)Cc2ccc(cc2)c3ccccc3)C(=O)NCC(=O)O)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L0X 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[[6-methyl-5-oxidanyl-2-[(4-phenylphenyl)methyl]pyrimidin-4-yl]carbonylamino]ethanoic 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 
A1L0X "Create component" 2024-04-19 PDBJ 
A1L0X "Initial release"  2025-02-26 RCSB 
# 
