data_U8Y
# 
_chem_comp.id                                    U8Y 
_chem_comp.name                                  "3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-24 
_chem_comp.pdbx_modified_date                    2023-08-18 
_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                        348.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U8Y 
_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        8JFD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
U8Y C4  C1  C 0 1 Y N N -27.616 4.830 55.845 -4.417 1.746  1.099  C4  U8Y 1  
U8Y C14 C2  C 0 1 Y N N -33.603 6.349 61.351 2.404  1.180  -1.084 C14 U8Y 2  
U8Y C5  C3  C 0 1 Y N N -27.194 4.332 58.046 -2.834 1.446  -0.549 C5  U8Y 3  
U8Y C6  C4  C 0 1 Y N N -28.040 5.398 58.432 -3.090 0.073  -0.525 C6  U8Y 4  
U8Y C11 C5  C 0 1 Y N N -31.298 3.590 61.933 1.310  -2.083 0.425  C11 U8Y 5  
U8Y C7  C6  C 0 1 N N N -28.292 5.818 59.866 -2.345 -0.867 -1.438 C7  U8Y 6  
U8Y C8  C7  C 0 1 Y N N -29.357 5.042 60.605 -1.056 -1.289 -0.781 C8  U8Y 7  
U8Y C9  C8  C 0 1 Y N N -29.002 3.949 61.397 -0.994 -2.484 -0.087 C9  U8Y 8  
U8Y C10 C9  C 0 1 Y N N -29.969 3.235 62.065 0.185  -2.877 0.519  C10 U8Y 9  
U8Y C12 C10 C 0 1 Y N N -31.688 4.721 61.223 1.255  -0.881 -0.277 C12 U8Y 10 
U8Y C13 C11 C 0 1 Y N N -33.132 5.063 61.095 2.461  -0.023 -0.381 C13 U8Y 11 
U8Y N1  N1  N 0 1 Y N N -28.424 5.875 56.124 -4.680 0.448  1.143  N1  U8Y 12 
U8Y N2  N2  N 0 1 N N N -27.409 4.541 54.543 -5.100 2.602  1.944  N2  U8Y 13 
U8Y C3  C12 C 0 1 Y N N -28.633 6.156 57.424 -4.042 -0.404 0.354  C3  U8Y 14 
U8Y N3  N3  N 0 1 Y N N -26.995 4.045 56.744 -3.511 2.243  0.270  N3  U8Y 15 
U8Y C1  C13 C 0 1 N N N -28.784 8.612 57.535 -5.420 -2.217 -0.628 C1  U8Y 16 
U8Y C15 C14 C 0 1 Y N N -34.949 6.656 61.220 3.527  1.978  -1.188 C15 U8Y 17 
U8Y C16 C15 C 0 1 Y N N -35.833 5.705 60.749 4.712  1.593  -0.592 C16 U8Y 18 
U8Y C17 C16 C 0 1 Y N N -35.379 4.441 60.410 4.780  0.393  0.119  C17 U8Y 19 
U8Y C18 C17 C 0 1 N N N -36.326 3.391 59.871 6.048  -0.019 0.757  C18 U8Y 20 
U8Y C19 C18 C 0 1 Y N N -34.032 4.132 60.584 3.651  -0.418 0.222  C19 U8Y 21 
U8Y C2  C19 C 0 1 N N N -29.533 7.322 57.730 -4.353 -1.877 0.415  C2  U8Y 22 
U8Y C20 C20 C 0 1 Y N N -30.700 5.411 60.517 0.062  -0.487 -0.880 C20 U8Y 23 
U8Y N4  N4  N 0 1 N N N -26.571 3.537 58.933 -1.887 1.969  -1.415 N4  U8Y 24 
U8Y O1  O1  O 0 1 N N N -35.826 2.289 59.494 6.107  -1.065 1.371  O1  U8Y 25 
U8Y O2  O2  O 0 1 N N N -37.560 3.665 59.801 7.138  0.766  0.656  O2  U8Y 26 
U8Y H1  H1  H 0 1 N N N -32.909 7.118 61.656 1.481  1.486  -1.552 H1  U8Y 27 
U8Y H2  H2  H 0 1 N N N -32.055 2.972 62.394 2.231  -2.391 0.899  H2  U8Y 28 
U8Y H3  H3  H 0 1 N N N -27.348 5.706 60.420 -2.959 -1.746 -1.633 H3  U8Y 29 
U8Y H4  H4  H 0 1 N N N -28.590 6.877 59.859 -2.125 -0.361 -2.378 H4  U8Y 30 
U8Y H5  H5  H 0 1 N N N -27.964 3.663 61.486 -1.870 -3.112 -0.019 H5  U8Y 31 
U8Y H6  H6  H 0 1 N N N -29.691 2.400 62.691 0.226  -3.808 1.066  H6  U8Y 32 
U8Y H7  H7  H 0 1 N N N -27.918 5.186 53.973 -5.763 2.251  2.559  H7  U8Y 33 
U8Y H8  H8  H 0 1 N N N -26.433 4.612 54.337 -4.917 3.555  1.922  H8  U8Y 34 
U8Y H9  H9  H 0 1 N N N -29.448 9.460 57.760 -5.644 -3.283 -0.584 H9  U8Y 35 
U8Y H10 H10 H 0 1 N N N -27.915 8.637 58.210 -6.325 -1.646 -0.421 H10 U8Y 36 
U8Y H11 H11 H 0 1 N N N -28.441 8.682 56.492 -5.050 -1.964 -1.622 H11 U8Y 37 
U8Y H12 H12 H 0 1 N N N -35.306 7.640 61.487 3.478  2.906  -1.737 H12 U8Y 38 
U8Y H13 H13 H 0 1 N N N -36.880 5.947 60.645 5.586  2.221  -0.677 H13 U8Y 39 
U8Y H14 H14 H 0 1 N N N -33.678 3.148 60.316 3.698  -1.347 0.771  H14 U8Y 40 
U8Y H15 H15 H 0 1 N N N -30.402 7.299 57.056 -3.448 -2.448 0.208  H15 U8Y 41 
U8Y H16 H16 H 0 1 N N N -29.877 7.254 58.773 -4.723 -2.130 1.409  H16 U8Y 42 
U8Y H17 H17 H 0 1 N N N -30.981 6.245 59.891 0.013  0.446  -1.422 H17 U8Y 43 
U8Y H18 H18 H 0 1 N N N -26.045 2.840 58.445 -1.396 1.380  -2.010 H18 U8Y 44 
U8Y H19 H19 H 0 1 N N N -25.954 4.086 59.497 -1.714 2.923  -1.426 H19 U8Y 45 
U8Y H20 H20 H 0 1 N N N -38.028 2.926 59.430 7.945  0.455  1.090  H20 U8Y 46 
# 
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 
U8Y N2  C4  SING N N 1  
U8Y C4  N1  DOUB Y N 2  
U8Y C4  N3  SING Y N 3  
U8Y N1  C3  SING Y N 4  
U8Y N3  C5  DOUB Y N 5  
U8Y C3  C2  SING N N 6  
U8Y C3  C6  DOUB Y N 7  
U8Y C1  C2  SING N N 8  
U8Y C5  C6  SING Y N 9  
U8Y C5  N4  SING N N 10 
U8Y C6  C7  SING N N 11 
U8Y O1  C18 DOUB N N 12 
U8Y O2  C18 SING N N 13 
U8Y C7  C8  SING N N 14 
U8Y C18 C17 SING N N 15 
U8Y C17 C19 DOUB Y N 16 
U8Y C17 C16 SING Y N 17 
U8Y C20 C8  DOUB Y N 18 
U8Y C20 C12 SING Y N 19 
U8Y C19 C13 SING Y N 20 
U8Y C8  C9  SING Y N 21 
U8Y C16 C15 DOUB Y N 22 
U8Y C13 C12 SING N N 23 
U8Y C13 C14 DOUB Y N 24 
U8Y C15 C14 SING Y N 25 
U8Y C12 C11 DOUB Y N 26 
U8Y C9  C10 DOUB Y N 27 
U8Y C11 C10 SING Y N 28 
U8Y C14 H1  SING N N 29 
U8Y C11 H2  SING N N 30 
U8Y C7  H3  SING N N 31 
U8Y C7  H4  SING N N 32 
U8Y C9  H5  SING N N 33 
U8Y C10 H6  SING N N 34 
U8Y N2  H7  SING N N 35 
U8Y N2  H8  SING N N 36 
U8Y C1  H9  SING N N 37 
U8Y C1  H10 SING N N 38 
U8Y C1  H11 SING N N 39 
U8Y C15 H12 SING N N 40 
U8Y C16 H13 SING N N 41 
U8Y C19 H14 SING N N 42 
U8Y C2  H15 SING N N 43 
U8Y C2  H16 SING N N 44 
U8Y C20 H17 SING N N 45 
U8Y N4  H18 SING N N 46 
U8Y N4  H19 SING N N 47 
U8Y O2  H20 SING N N 48 
# 
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 
U8Y InChI            InChI                1.06  "InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-5-3-6-13(9-12)14-7-4-8-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)" 
U8Y InChIKey         InChI                1.06  KNRZVDGLNIKBGJ-UHFFFAOYSA-N                                                                                                                        
U8Y SMILES_CANONICAL CACTVS               3.385 "CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O"                                                                                                      
U8Y SMILES           CACTVS               3.385 "CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O"                                                                                                      
U8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O"                                                                                                    
U8Y SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           U8Y 
_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        "3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic 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 
U8Y "Create component" 2023-05-24 PDBJ 
U8Y "Initial release"  2023-08-23 RCSB 
# 
