data_A1L0U
# 
_chem_comp.id                                    A1L0U 
_chem_comp.name                                  "2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                        225.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0U 
_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        8Z31 
_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 
A1L0U C7  C1  C 0 1 N N N N N N 13.817 26.251 -1.917 -0.541 -0.849 0.007  C7  A1L0U 1  
A1L0U C1  C2  C 0 1 Y N N N N N 14.710 23.522 -4.157 2.034  1.751  -0.005 C1  A1L0U 2  
A1L0U C2  C3  C 0 1 Y N N N N N 14.546 25.062 -2.461 0.779  -0.178 0.005  C2  A1L0U 3  
A1L0U C3  C4  C 0 1 Y N N N N N 15.588 24.457 -1.811 1.961  -0.930 0.010  C3  A1L0U 4  
A1L0U C4  C5  C 0 1 Y N N N N N 16.189 23.378 -2.399 3.177  -0.244 0.007  C4  A1L0U 5  
A1L0U C5  C6  C 0 1 N N N N N N 17.349 22.676 -1.761 4.480  -1.000 0.012  C5  A1L0U 6  
A1L0U C6  C7  C 0 1 N N N N N N 14.234 22.981 -5.468 2.082  3.257  -0.006 C6  A1L0U 7  
A1L0U O2  O1  O 0 1 N N N N N N 13.033 26.835 -2.656 -0.606 -2.062 0.019  O2  A1L0U 8  
A1L0U O3  O2  O 0 1 N N N N N N 14.394 27.019 2.063  -5.356 -0.117 -0.001 O3  A1L0U 9  
A1L0U O4  O3  O 0 1 N N N N N N 13.061 28.799 2.053  -3.784 1.436  -0.007 O4  A1L0U 10 
A1L0U O1  O4  O 0 1 N N N N N N 16.100 24.877 -0.623 1.925  -2.286 0.018  O1  A1L0U 11 
A1L0U N1  N1  N 0 1 Y N N N N N 15.743 22.906 -3.573 3.168  1.076  -0.000 N1  A1L0U 12 
A1L0U N2  N2  N 0 1 Y N N N N N 14.071 24.587 -3.657 0.864  1.152  -0.002 N2  A1L0U 13 
A1L0U N3  N3  N 0 1 N N N N N N 14.013 26.540 -0.627 -1.671 -0.113 0.002  N3  A1L0U 14 
A1L0U C8  C8  C 0 1 N N N N N N 13.235 27.557 0.049  -2.977 -0.777 0.005  C8  A1L0U 15 
A1L0U C9  C9  C 0 1 N N N N N N 13.595 27.806 1.509  -4.068 0.262  -0.002 C9  A1L0U 16 
A1L0U H1  H1  H 0 1 N N N N N N 17.666 21.837 -2.398 4.795  -1.187 -1.015 H1  A1L0U 17 
A1L0U H2  H2  H 0 1 N N N N N N 18.184 23.382 -1.643 5.241  -0.410 0.523  H2  A1L0U 18 
A1L0U H3  H3  H 0 1 N N N N N N 17.049 22.294 -0.774 4.348  -1.949 0.530  H3  A1L0U 19 
A1L0U H4  H4  H 0 1 N N N N N N 13.386 23.583 -5.828 2.095  3.622  1.021  H4  A1L0U 20 
A1L0U H5  H5  H 0 1 N N N N N N 15.052 23.025 -6.202 2.982  3.592  -0.522 H5  A1L0U 21 
A1L0U H6  H6  H 0 1 N N N N N N 13.913 21.937 -5.339 1.203  3.648  -0.519 H6  A1L0U 22 
A1L0U H7  H7  H 0 1 N N N N N N 14.534 27.291 2.962  -6.021 0.585  -0.005 H7  A1L0U 23 
A1L0U H8  H8  H 0 1 N N N N N N 16.815 24.306 -0.366 1.915  -2.684 -0.863 H8  A1L0U 24 
A1L0U H9  H9  H 0 1 N N N N N N 13.368 28.502 -0.497 -3.067 -1.404 -0.882 H9  A1L0U 25 
A1L0U H10 H10 H 0 1 N N N N N N 14.714 26.042 -0.116 -1.619 0.855  -0.002 H10 A1L0U 26 
A1L0U H11 H11 H 0 1 N N N N N N 12.178 27.256 0.009  -3.069 -1.395 0.898  H11 A1L0U 27 
# 
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 
A1L0U C6 C1  SING N N 1  
A1L0U C1 N2  DOUB Y N 2  
A1L0U C1 N1  SING Y N 3  
A1L0U N2 C2  SING Y N 4  
A1L0U N1 C4  DOUB Y N 5  
A1L0U O2 C7  DOUB N N 6  
A1L0U C2 C7  SING N N 7  
A1L0U C2 C3  DOUB Y N 8  
A1L0U C4 C3  SING Y N 9  
A1L0U C4 C5  SING N N 10 
A1L0U C7 N3  SING N N 11 
A1L0U C3 O1  SING N N 12 
A1L0U N3 C8  SING N N 13 
A1L0U C8 C9  SING N N 14 
A1L0U C9 O4  DOUB N N 15 
A1L0U C9 O3  SING N N 16 
A1L0U C5 H1  SING N N 17 
A1L0U C5 H2  SING N N 18 
A1L0U C5 H3  SING N N 19 
A1L0U C6 H4  SING N N 20 
A1L0U C6 H5  SING N N 21 
A1L0U C6 H6  SING N N 22 
A1L0U O3 H7  SING N N 23 
A1L0U O1 H8  SING N N 24 
A1L0U C8 H9  SING N N 25 
A1L0U N3 H10 SING N N 26 
A1L0U C8 H11 SING N N 27 
# 
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 
A1L0U InChI            InChI                1.06  "InChI=1S/C9H11N3O4/c1-4-8(15)7(12-5(2)11-4)9(16)10-3-6(13)14/h15H,3H2,1-2H3,(H,10,16)(H,13,14)" 
A1L0U InChIKey         InChI                1.06  HXKWBCRFXFVMTI-UHFFFAOYSA-N                                                                      
A1L0U SMILES_CANONICAL CACTVS               3.385 "Cc1nc(C)c(O)c(n1)C(=O)NCC(O)=O"                                                                 
A1L0U SMILES           CACTVS               3.385 "Cc1nc(C)c(O)c(n1)C(=O)NCC(O)=O"                                                                 
A1L0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)C)C(=O)NCC(=O)O)O"                                                                 
A1L0U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)C)C(=O)NCC(=O)O)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L0U 
_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-[(2,6-dimethyl-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 
A1L0U "Create component" 2024-04-19 PDBJ 
A1L0U "Initial release"  2025-02-26 RCSB 
# 
