data_A1L0W
# 
_chem_comp.id                                    A1L0W 
_chem_comp.name                                  "2-[[6-[2-(4-fluorophenyl)ethyl]-2-methyl-5-oxidanyl-pyrimidin-4-yl]carbonylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F 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                        333.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0W 
_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        8Z33 
_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 
A1L0W C1  C1  C 0 1 Y N N N N N 15.499 13.041 8.343  0.459  -0.874 -0.465 C1  A1L0W 1  
A1L0W C2  C2  C 0 1 Y N N N N N 14.623 11.082 9.172  -1.182 -2.447 -0.118 C2  A1L0W 2  
A1L0W C3  C3  C 0 1 Y N N N N N 15.862 12.427 10.575 -1.843 -0.245 -0.225 C3  A1L0W 3  
A1L0W C4  C4  C 0 1 Y N N N N N 16.039 13.306 9.549  -0.509 0.131  -0.425 C4  A1L0W 4  
A1L0W C5  C5  C 0 1 N N N N N N 13.826 9.841  8.924  -1.553 -3.897 0.060  C5  A1L0W 5  
A1L0W C6  C6  C 0 1 N N N N N N 16.428 12.685 11.938 -2.915 0.776  -0.174 C6  A1L0W 6  
A1L0W C10 C7  C 0 1 N N N N N N 14.824 13.505 5.942  2.582  -0.296 0.679  C10 A1L0W 7  
A1L0W C9  C8  C 0 1 N N N N N N 15.661 13.955 7.158  1.911  -0.529 -0.676 C9  A1L0W 8  
A1L0W C11 C9  C 0 1 Y N N N N N 14.402 14.677 5.090  4.033  0.050  0.468  C11 A1L0W 9  
A1L0W C12 C10 C 0 1 Y N N N N N 13.278 15.431 5.419  4.414  1.370  0.312  C12 A1L0W 10 
A1L0W N3  N1  N 0 1 N N N N N N 15.901 11.961 12.926 -4.195 0.400  0.019  N3  A1L0W 11 
A1L0W C7  C11 C 0 1 N N N N N N 16.237 12.214 14.308 -5.255 1.410  0.069  C7  A1L0W 12 
A1L0W C13 C12 C 0 1 Y N N N N N 12.890 16.516 4.647  5.745  1.687  0.118  C13 A1L0W 13 
A1L0W C15 C13 C 0 1 Y N N N N N 14.753 16.118 3.176  6.316  -0.638 0.248  C15 A1L0W 14 
A1L0W C16 C14 C 0 1 Y N N N N N 15.133 15.039 3.961  4.984  -0.953 0.436  C16 A1L0W 15 
A1L0W N2  N2  N 0 1 Y N N N N N 15.118 11.286 10.402 -2.130 -1.538 -0.073 N2  A1L0W 16 
A1L0W N1  N3  N 0 1 Y N N N N N 14.781 11.922 8.147  0.085  -2.130 -0.310 N1  A1L0W 17 
A1L0W C14 C15 C 0 1 Y N N N N N 13.640 16.823 3.545  6.697  0.683  0.080  C14 A1L0W 18 
A1L0W O3  O1  O 0 1 N N N N N N 15.888 11.355 16.490 -7.705 1.466  0.374  O3  A1L0W 19 
A1L0W O4  O2  O 0 1 N N N N N N 14.451 10.768 14.881 -6.638 -0.469 0.399  O4  A1L0W 20 
A1L0W C8  C16 C 0 1 N N N N N N 15.460 11.376 15.311 -6.583 0.733  0.293  C8  A1L0W 21 
A1L0W O1  O3  O 0 1 N N N N N N 16.749 14.456 9.661  -0.167 1.435  -0.574 O1  A1L0W 22 
A1L0W O2  O4  O 0 1 N N N N N N 17.265 13.562 12.114 -2.641 1.952  -0.305 O2  A1L0W 23 
A1L0W F1  F1  F 0 1 N N N N N N 13.264 17.884 2.784  7.999  0.993  -0.104 F1  A1L0W 24 
A1L0W H1  H1  H 0 1 N N N N N N 13.484 9.827  7.879  -1.777 -4.336 -0.912 H1  A1L0W 25 
A1L0W H2  H2  H 0 1 N N N N N N 14.453 8.958  9.116  -0.720 -4.431 0.516  H2  A1L0W 26 
A1L0W H3  H3  H 0 1 N N N N N N 12.955 9.825  9.595  -2.429 -3.971 0.703  H3  A1L0W 27 
A1L0W H4  H4  H 0 1 N N N N N N 13.925 12.984 6.302  2.084  0.526  1.194  H4  A1L0W 28 
A1L0W H5  H5  H 0 1 N N N N N N 15.426 12.818 5.330  2.507  -1.201 1.282  H5  A1L0W 29 
A1L0W H6  H6  H 0 1 N N N N N N 16.722 13.972 6.868  2.408  -1.350 -1.191 H6  A1L0W 30 
A1L0W H7  H7  H 0 1 N N N N N N 15.344 14.968 7.448  1.985  0.377  -1.279 H7  A1L0W 31 
A1L0W H8  H8  H 0 1 N N N N N N 12.698 15.166 6.291  3.671  2.153  0.342  H8  A1L0W 32 
A1L0W H9  H9  H 0 1 N N N N N N 15.259 11.227 12.705 -4.414 -0.539 0.123  H9  A1L0W 33 
A1L0W H10 H10 H 0 1 N N N N N N 17.309 12.006 14.444 -5.058 2.102  0.888  H10 A1L0W 34 
A1L0W H11 H11 H 0 1 N N N N N N 16.039 13.275 14.521 -5.280 1.958  -0.872 H11 A1L0W 35 
A1L0W H12 H12 H 0 1 N N N N N N 12.021 17.101 4.908  6.042  2.718  -0.004 H12 A1L0W 36 
A1L0W H13 H13 H 0 1 N N N N N N 15.320 16.394 2.299  7.058  -1.422 0.219  H13 A1L0W 37 
A1L0W H14 H14 H 0 1 N N N N N N 16.011 14.470 3.692  4.687  -1.983 0.567  H14 A1L0W 38 
A1L0W H15 H15 H 0 1 N N N N N N 15.327 10.802 17.021 -8.533 0.988  0.518  H15 A1L0W 39 
A1L0W H16 H16 H 0 1 N N N N N N 17.140 14.504 10.525 -0.178 1.742  -1.491 H16 A1L0W 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 
A1L0W F1  C14 SING N N 1  
A1L0W C15 C14 DOUB Y N 2  
A1L0W C15 C16 SING Y N 3  
A1L0W C14 C13 SING Y N 4  
A1L0W C16 C11 DOUB Y N 5  
A1L0W C13 C12 DOUB Y N 6  
A1L0W C11 C12 SING Y N 7  
A1L0W C11 C10 SING N N 8  
A1L0W C10 C9  SING N N 9  
A1L0W C9  C1  SING N N 10 
A1L0W N1  C1  DOUB Y N 11 
A1L0W N1  C2  SING Y N 12 
A1L0W C1  C4  SING Y N 13 
A1L0W C5  C2  SING N N 14 
A1L0W C2  N2  DOUB Y N 15 
A1L0W C4  O1  SING N N 16 
A1L0W C4  C3  DOUB Y N 17 
A1L0W N2  C3  SING Y N 18 
A1L0W C3  C6  SING N N 19 
A1L0W C6  O2  DOUB N N 20 
A1L0W C6  N3  SING N N 21 
A1L0W N3  C7  SING N N 22 
A1L0W C7  C8  SING N N 23 
A1L0W O4  C8  DOUB N N 24 
A1L0W C8  O3  SING N N 25 
A1L0W C5  H1  SING N N 26 
A1L0W C5  H2  SING N N 27 
A1L0W C5  H3  SING N N 28 
A1L0W C10 H4  SING N N 29 
A1L0W C10 H5  SING N N 30 
A1L0W C9  H6  SING N N 31 
A1L0W C9  H7  SING N N 32 
A1L0W C12 H8  SING N N 33 
A1L0W N3  H9  SING N N 34 
A1L0W C7  H10 SING N N 35 
A1L0W C7  H11 SING N N 36 
A1L0W C13 H12 SING N N 37 
A1L0W C15 H13 SING N N 38 
A1L0W C16 H14 SING N N 39 
A1L0W O3  H15 SING N N 40 
A1L0W O1  H16 SING N N 41 
# 
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 
A1L0W InChI            InChI                1.06  "InChI=1S/C16H16FN3O4/c1-9-19-12(7-4-10-2-5-11(17)6-3-10)15(23)14(20-9)16(24)18-8-13(21)22/h2-3,5-6,23H,4,7-8H2,1H3,(H,18,24)(H,21,22)" 
A1L0W InChIKey         InChI                1.06  OCRDRHRUSCHDBJ-UHFFFAOYSA-N                                                                                                             
A1L0W SMILES_CANONICAL CACTVS               3.385 "Cc1nc(CCc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O"                                                                                            
A1L0W SMILES           CACTVS               3.385 "Cc1nc(CCc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O"                                                                                            
A1L0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(c(n1)C(=O)NCC(=O)O)O)CCc2ccc(cc2)F"                                                                                            
A1L0W SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(c(n1)C(=O)NCC(=O)O)O)CCc2ccc(cc2)F"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L0W 
_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-[2-(4-fluorophenyl)ethyl]-2-methyl-5-oxidanyl-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 
A1L0W "Create component" 2024-04-19 PDBJ 
A1L0W "Initial release"  2025-02-26 RCSB 
# 
