data_A1L0V
# 
_chem_comp.id                                    A1L0V 
_chem_comp.name                                  "2-[[6-[(4-fluorophenyl)methyl]-2-methyl-5-oxidanyl-pyrimidin-4-yl]carbonylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 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                        319.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0V 
_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        8Z32 
_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 
A1L0V C1  C1  C 0 1 Y N N N N N -4.549 -0.009 -23.061 -1.089 -1.092 -1.011 C1  A1L0V 1  
A1L0V C2  C2  C 0 1 Y N N N N N -3.665 1.322  -21.403 0.304  -2.420 0.247  C2  A1L0V 2  
A1L0V C3  C3  C 0 1 Y N N N N N -2.252 -0.090 -22.556 1.147  -0.406 -0.480 C3  A1L0V 3  
A1L0V C4  C4  C 0 1 Y N N N N N -3.311 -0.530 -23.305 -0.076 -0.138 -1.110 C4  A1L0V 4  
A1L0V C5  C5  C 0 1 N N N N N N -0.848 -0.593 -22.738 2.260  0.568  -0.550 C5  A1L0V 5  
A1L0V C6  C6  C 0 1 N N N N N N 0.565  -2.338 -23.636 4.533  1.262  -0.009 C6  A1L0V 6  
A1L0V C7  C7  C 0 1 N N N N N N 0.565  -3.605 -24.478 5.719  0.725  0.749  C7  A1L0V 7  
A1L0V C9  C8  C 0 1 N N N N N N -5.820 -0.394 -23.778 -2.423 -0.861 -1.673 C9  A1L0V 8  
A1L0V C10 C9  C 0 1 Y N N N N N -5.824 -0.209 -25.279 -3.347 -0.160 -0.710 C10 A1L0V 9  
A1L0V C11 C10 C 0 1 Y N N N N N -6.062 1.031  -25.849 -3.387 1.221  -0.673 C11 A1L0V 10 
A1L0V C12 C11 C 0 1 Y N N N N N -6.071 1.206  -27.226 -4.233 1.865  0.210  C12 A1L0V 11 
A1L0V C14 C12 C 0 1 Y N N N N N -5.606 -1.130 -27.505 -5.002 -0.257 1.018  C14 A1L0V 12 
A1L0V N1  N1  N 0 1 Y N N N N N -4.725 0.918  -22.104 -0.861 -2.202 -0.333 N1  A1L0V 13 
A1L0V N2  N2  N 0 1 Y N N N N N -2.419 0.866  -21.585 1.290  -1.552 0.182  N2  A1L0V 14 
A1L0V N3  N3  N 0 1 N N N N N N -0.703 -1.649 -23.538 3.431  0.299  0.060  N3  A1L0V 15 
A1L0V O1  O1  O 0 1 N N N N N N 0.080  -0.069 -22.125 2.118  1.611  -1.158 O1  A1L0V 16 
A1L0V O2  O2  O 0 1 N N N N N N -3.204 -1.469 -24.285 -0.268 1.016  -1.797 O2  A1L0V 17 
A1L0V C8  C13 C 0 1 N N N N N N -3.892 2.354  -20.346 0.511  -3.703 1.009  C8  A1L0V 18 
A1L0V O3  O3  O 0 1 N N N N N N 1.692  -4.044 -24.797 5.651  -0.353 1.292  O3  A1L0V 19 
A1L0V O4  O4  O 0 1 N N N N N N -0.536 -4.118 -24.787 6.851  1.443  0.822  O4  A1L0V 20 
A1L0V C13 C14 C 0 1 Y N N N N N -5.841 0.115  -28.015 -5.042 1.126  1.056  C13 A1L0V 21 
A1L0V C15 C15 C 0 1 Y N N N N N -5.602 -1.281 -26.126 -4.158 -0.899 0.131  C15 A1L0V 22 
A1L0V F1  F1  F 0 1 N N N N N N -5.846 0.276  -29.365 -5.866 1.754  1.924  F1  A1L0V 23 
A1L0V H1  H1  H 0 1 N N N N N N 0.882  -2.609 -22.618 4.217  2.207  0.433  H1  A1L0V 24 
A1L0V H2  H2  H 0 1 N N N N N N -6.637 0.215  -23.363 -2.286 -0.243 -2.560 H2  A1L0V 25 
A1L0V H3  H3  H 0 1 N N N N N N -6.013 -1.457 -23.571 -2.857 -1.819 -1.960 H3  A1L0V 26 
A1L0V H4  H4  H 0 1 N N N N N N -6.245 1.881  -25.208 -2.756 1.798  -1.333 H4  A1L0V 27 
A1L0V H5  H5  H 0 1 N N N N N N -6.255 2.177  -27.661 -4.264 2.944  0.240  H5  A1L0V 28 
A1L0V H6  H6  H 0 1 N N N N N N -5.428 -1.973 -28.157 -5.635 -0.835 1.675  H6  A1L0V 29 
A1L0V H7  H7  H 0 1 N N N N N N -2.300 -1.751 -24.357 -0.618 1.740  -1.260 H7  A1L0V 30 
A1L0V H8  H8  H 0 1 N N N N N N -4.958 2.625  -20.320 0.902  -4.466 0.336  H8  A1L0V 31 
A1L0V H9  H9  H 0 1 N N N N N N -3.593 1.949  -19.368 1.220  -3.535 1.819  H9  A1L0V 32 
A1L0V H10 H10 H 0 1 N N N N N N -3.292 3.248  -20.572 -0.441 -4.038 1.423  H10 A1L0V 33 
A1L0V H11 H11 H 0 1 N N N N N N -0.387 -4.900 -25.306 7.584  1.056  1.320  H11 A1L0V 34 
A1L0V H12 H12 H 0 1 N N N N N N -5.421 -2.258 -25.703 -4.127 -1.978 0.100  H12 A1L0V 35 
A1L0V H13 H13 H 0 1 N N N N N N 1.295  -1.641 -24.074 4.810  1.423  -1.051 H13 A1L0V 36 
A1L0V H14 H14 H 0 1 N N N N N N -1.481 -1.969 -24.078 3.545  -0.534 0.545  H14 A1L0V 37 
# 
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 
A1L0V F1  C13 SING N N 1  
A1L0V C13 C14 DOUB Y N 2  
A1L0V C13 C12 SING Y N 3  
A1L0V C14 C15 SING Y N 4  
A1L0V C12 C11 DOUB Y N 5  
A1L0V C15 C10 DOUB Y N 6  
A1L0V C11 C10 SING Y N 7  
A1L0V C10 C9  SING N N 8  
A1L0V O3  C7  DOUB N N 9  
A1L0V O4  C7  SING N N 10 
A1L0V C7  C6  SING N N 11 
A1L0V O2  C4  SING N N 12 
A1L0V C9  C1  SING N N 13 
A1L0V C6  N3  SING N N 14 
A1L0V N3  C5  SING N N 15 
A1L0V C4  C1  DOUB Y N 16 
A1L0V C4  C3  SING Y N 17 
A1L0V C1  N1  SING Y N 18 
A1L0V C5  C3  SING N N 19 
A1L0V C5  O1  DOUB N N 20 
A1L0V C3  N2  DOUB Y N 21 
A1L0V N1  C2  DOUB Y N 22 
A1L0V N2  C2  SING Y N 23 
A1L0V C2  C8  SING N N 24 
A1L0V C6  H1  SING N N 25 
A1L0V C9  H2  SING N N 26 
A1L0V C9  H3  SING N N 27 
A1L0V C11 H4  SING N N 28 
A1L0V C12 H5  SING N N 29 
A1L0V C14 H6  SING N N 30 
A1L0V O2  H7  SING N N 31 
A1L0V C8  H8  SING N N 32 
A1L0V C8  H9  SING N N 33 
A1L0V C8  H10 SING N N 34 
A1L0V O4  H11 SING N N 35 
A1L0V C15 H12 SING N N 36 
A1L0V C6  H13 SING N N 37 
A1L0V N3  H14 SING N N 38 
# 
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 
A1L0V InChI            InChI                1.06  "InChI=1S/C15H14FN3O4/c1-8-18-11(6-9-2-4-10(16)5-3-9)14(22)13(19-8)15(23)17-7-12(20)21/h2-5,22H,6-7H2,1H3,(H,17,23)(H,20,21)" 
A1L0V InChIKey         InChI                1.06  MNJZVYOQKXSJCJ-UHFFFAOYSA-N                                                                                                   
A1L0V SMILES_CANONICAL CACTVS               3.385 "Cc1nc(Cc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O"                                                                                   
A1L0V SMILES           CACTVS               3.385 "Cc1nc(Cc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O"                                                                                   
A1L0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(c(n1)C(=O)NCC(=O)O)O)Cc2ccc(cc2)F"                                                                                   
A1L0V SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(c(n1)C(=O)NCC(=O)O)O)Cc2ccc(cc2)F"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L0V 
_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-[(4-fluorophenyl)methyl]-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 
A1L0V "Create component" 2024-04-19 PDBJ 
A1L0V "Initial release"  2025-02-26 RCSB 
# 
