data_A1LZS
# 
_chem_comp.id                                    A1LZS 
_chem_comp.name                                  "4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-28 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        422.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZS 
_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        8YQ8 
_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.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 
A1LZS C4  C1  C 0 1 Y N N N N N -1.231 4.748  -55.654 -9.135  0.213  -0.049 C4  A1LZS 1  
A1LZS C14 C2  C 0 1 Y N N N N N 5.668  8.807  -61.364 4.513   0.446  -0.264 C14 A1LZS 2  
A1LZS C5  C3  C 0 1 Y N N N N N -1.510 3.952  -57.778 -7.247  0.710  1.176  C5  A1LZS 3  
A1LZS C6  C4  C 0 1 Y N N N N N -0.620 4.983  -58.257 -6.529  -0.223 0.419  C6  A1LZS 4  
A1LZS C11 C5  C 0 1 Y N N N N N 4.225  6.439  -61.744 1.821   1.014  -0.589 C11 A1LZS 5  
A1LZS C7  C6  C 0 1 N N N N N N -0.263 4.266  -60.719 -4.277  0.428  0.009  C7  A1LZS 6  
A1LZS C8  C7  C 0 1 N N N N N N 1.149  3.795  -60.877 -2.850  -0.042 0.301  C8  A1LZS 7  
A1LZS C9  C8  C 0 1 N N N N N N 1.625  3.966  -62.310 -1.855  0.891  -0.392 C9  A1LZS 8  
A1LZS C10 C9  C 0 1 N N N N N N 2.221  5.334  -62.522 -0.428  0.421  -0.101 C10 A1LZS 9  
A1LZS C12 C10 C 0 1 Y N N N N N 5.502  6.398  -61.200 2.778   1.821  -1.191 C12 A1LZS 10 
A1LZS C13 C11 C 0 1 Y N N N N N 6.202  7.574  -60.993 4.118   1.541  -1.031 C13 A1LZS 11 
A1LZS N1  N1  N 0 1 Y N N N N N -0.391 5.734  -56.028 -8.484  -0.679 -0.779 N1  A1LZS 12 
A1LZS N2  N2  N 0 1 N N N N N N -1.511 4.657  -54.335 -10.481 0.434  -0.296 N2  A1LZS 13 
A1LZS C3  C12 C 0 1 Y N N N N N -0.087 5.836  -57.336 -7.196  -0.919 -0.574 C3  A1LZS 14 
A1LZS N3  N3  N 0 1 Y N N N N N -1.809 3.856  -56.476 -8.536  0.898  0.913  N3  A1LZS 15 
A1LZS C1  C13 C 0 1 N N N N N N 0.188  8.263  -57.769 -6.670  -3.331 -0.812 C1  A1LZS 16 
A1LZS C15 C14 C 0 1 Y N N N N N 6.387  10.078 -61.090 5.953   0.142  -0.090 C15 A1LZS 17 
A1LZS C16 C15 C 0 1 Y N N N N N 7.475  10.118 -60.213 6.347   -0.955 0.678  C16 A1LZS 18 
A1LZS C17 C16 C 0 1 Y N N N N N 8.129  11.306 -59.930 7.683   -1.238 0.840  C17 A1LZS 19 
A1LZS C18 C17 C 0 1 Y N N N N N 7.723  12.489 -60.537 8.648   -0.428 0.234  C18 A1LZS 20 
A1LZS C19 C18 C 0 1 N N N N N N 8.426  13.793 -60.225 10.081  -0.731 0.406  C19 A1LZS 21 
A1LZS C2  C19 C 0 1 N N N N N N 0.866  6.923  -57.749 -6.468  -1.938 -1.412 C2  A1LZS 22 
A1LZS C20 C20 C 0 1 Y N N N N N 6.638  12.466 -61.405 8.252   0.671  -0.535 C20 A1LZS 23 
A1LZS C21 C21 C 0 1 Y N N N N N 5.980  11.278 -61.675 6.915   0.949  -0.700 C21 A1LZS 24 
A1LZS C22 C22 C 0 1 Y N N N N N 4.373  8.820  -61.880 3.551   -0.360 0.344  C22 A1LZS 25 
A1LZS C23 C23 C 0 1 Y N N N N N 3.658  7.653  -62.087 2.212   -0.074 0.181  C23 A1LZS 26 
A1LZS N4  N4  N 0 1 N N N N N N -2.087 3.067  -58.635 -6.622  1.429  2.185  N4  A1LZS 27 
A1LZS O1  O1  O 0 1 N N N N N N -0.235 5.134  -59.581 -5.207  -0.444 0.656  O1  A1LZS 28 
A1LZS O2  O2  O 0 1 N N N N N N 3.527  5.273  -61.924 0.502   1.293  -0.748 O2  A1LZS 29 
A1LZS O3  O3  O 0 1 N N N N N N 8.079  14.819 -60.867 10.424  -1.686 1.075  O3  A1LZS 30 
A1LZS O4  O4  O 0 1 N N N N N N 9.287  13.791 -59.307 11.010  0.051  -0.178 O4  A1LZS 31 
A1LZS H1  H1  H 0 1 N N N N N N -0.591 4.813  -61.615 -4.409  1.443  0.384  H1  A1LZS 32 
A1LZS H2  H2  H 0 1 N N N N N N -0.937 3.415  -60.541 -4.452  0.412  -1.066 H2  A1LZS 33 
A1LZS H3  H3  H 0 1 N N N N N N 1.206  2.731  -60.604 -2.675  -0.026 1.376  H3  A1LZS 34 
A1LZS H4  H4  H 0 1 N N N N N N 1.800  4.380  -60.210 -2.718  -1.057 -0.074 H4  A1LZS 35 
A1LZS H5  H5  H 0 1 N N N N N N 0.771  3.837  -62.991 -2.030  0.875  -1.468 H5  A1LZS 36 
A1LZS H6  H6  H 0 1 N N N N N N 2.387  3.204  -62.529 -1.987  1.906  -0.017 H6  A1LZS 37 
A1LZS H7  H7  H 0 1 N N N N N N 2.299  5.559  -63.596 -0.253  0.437  0.975  H7  A1LZS 38 
A1LZS H8  H8  H 0 1 N N N N N N 1.607  6.103  -62.030 -0.296  -0.594 -0.476 H8  A1LZS 39 
A1LZS H9  H9  H 0 1 N N N N N N 5.948  5.450  -60.939 2.471   2.667  -1.789 H9  A1LZS 40 
A1LZS H10 H10 H 0 1 N N N N N N 7.180  7.536  -60.536 4.861   2.170  -1.499 H10 A1LZS 41 
A1LZS H11 H11 H 0 1 N N N N N N -2.140 3.895  -54.179 -10.934 -0.063 -0.995 H11 A1LZS 42 
A1LZS H12 H12 H 0 1 N N N N N N -0.665 4.501  -53.825 -10.971 1.085  0.231  H12 A1LZS 43 
A1LZS H13 H13 H 0 1 N N N N N N 0.910  9.035  -58.074 -6.203  -3.374 0.172  H13 A1LZS 44 
A1LZS H14 H14 H 0 1 N N N N N N -0.648 8.240  -58.483 -7.737  -3.534 -0.717 H14 A1LZS 45 
A1LZS H15 H15 H 0 1 N N N N N N -0.194 8.495  -56.764 -6.214  -4.077 -1.463 H15 A1LZS 46 
A1LZS H16 H16 H 0 1 N N N N N N 7.812  9.204  -59.747 5.602   -1.581 1.146  H16 A1LZS 47 
A1LZS H17 H17 H 0 1 N N N N N N 8.956  11.313 -59.236 7.988   -2.087 1.435  H17 A1LZS 48 
A1LZS H18 H18 H 0 1 N N N N N N 1.250  6.700  -58.756 -6.861  -1.920 -2.429 H18 A1LZS 49 
A1LZS H19 H19 H 0 1 N N N N N N 1.703  6.955  -57.036 -5.405  -1.701 -1.430 H19 A1LZS 50 
A1LZS H20 H20 H 0 1 N N N N N N 6.306  13.381 -61.872 8.996   1.298  -1.003 H20 A1LZS 51 
A1LZS H21 H21 H 0 1 N N N N N N 5.137  11.280 -62.350 6.609   1.798  -1.294 H21 A1LZS 52 
A1LZS H22 H22 H 0 1 N N N N N N 3.915  9.767  -62.125 3.854   -1.206 0.942  H22 A1LZS 53 
A1LZS H23 H23 H 0 1 N N N N N N 2.666  7.690  -62.513 1.466   -0.697 0.652  H23 A1LZS 54 
A1LZS H24 H24 H 0 1 N N N N N N -2.681 2.446  -58.124 -7.127  2.073  2.706  H24 A1LZS 55 
A1LZS H25 H25 H 0 1 N N N N N N -2.629 3.564  -59.312 -5.681  1.286  2.371  H25 A1LZS 56 
A1LZS H26 H26 H 0 1 N N N N N N 9.622  14.672 -59.184 11.937  -0.187 -0.036 H26 A1LZS 57 
# 
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 
A1LZS C10 C9  SING N N 1  
A1LZS C10 O2  SING N N 2  
A1LZS C9  C8  SING N N 3  
A1LZS C23 C22 DOUB Y N 4  
A1LZS C23 C11 SING Y N 5  
A1LZS O2  C11 SING N N 6  
A1LZS C22 C14 SING Y N 7  
A1LZS C11 C12 DOUB Y N 8  
A1LZS C21 C20 DOUB Y N 9  
A1LZS C21 C15 SING Y N 10 
A1LZS C20 C18 SING Y N 11 
A1LZS C14 C15 SING N N 12 
A1LZS C14 C13 DOUB Y N 13 
A1LZS C12 C13 SING Y N 14 
A1LZS C15 C16 DOUB Y N 15 
A1LZS C8  C7  SING N N 16 
A1LZS O3  C19 DOUB N N 17 
A1LZS C7  O1  SING N N 18 
A1LZS C18 C19 SING N N 19 
A1LZS C18 C17 DOUB Y N 20 
A1LZS C19 O4  SING N N 21 
A1LZS C16 C17 SING Y N 22 
A1LZS O1  C6  SING N N 23 
A1LZS N4  C5  SING N N 24 
A1LZS C6  C5  DOUB Y N 25 
A1LZS C6  C3  SING Y N 26 
A1LZS C5  N3  SING Y N 27 
A1LZS C1  C2  SING N N 28 
A1LZS C2  C3  SING N N 29 
A1LZS C3  N1  DOUB Y N 30 
A1LZS N3  C4  DOUB Y N 31 
A1LZS N1  C4  SING Y N 32 
A1LZS C4  N2  SING N N 33 
A1LZS C7  H1  SING N N 34 
A1LZS C7  H2  SING N N 35 
A1LZS C8  H3  SING N N 36 
A1LZS C8  H4  SING N N 37 
A1LZS C9  H5  SING N N 38 
A1LZS C9  H6  SING N N 39 
A1LZS C10 H7  SING N N 40 
A1LZS C10 H8  SING N N 41 
A1LZS C12 H9  SING N N 42 
A1LZS C13 H10 SING N N 43 
A1LZS N2  H11 SING N N 44 
A1LZS N2  H12 SING N N 45 
A1LZS C1  H13 SING N N 46 
A1LZS C1  H14 SING N N 47 
A1LZS C1  H15 SING N N 48 
A1LZS C16 H16 SING N N 49 
A1LZS C17 H17 SING N N 50 
A1LZS C2  H18 SING N N 51 
A1LZS C2  H19 SING N N 52 
A1LZS C20 H20 SING N N 53 
A1LZS C21 H21 SING N N 54 
A1LZS C22 H22 SING N N 55 
A1LZS C23 H23 SING N N 56 
A1LZS N4  H24 SING N N 57 
A1LZS N4  H25 SING N N 58 
A1LZS O4  H26 SING N N 59 
# 
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 
A1LZS InChI            InChI                1.06  "InChI=1S/C23H26N4O4/c1-2-19-20(21(24)27-23(25)26-19)31-14-4-3-13-30-18-11-9-16(10-12-18)15-5-7-17(8-6-15)22(28)29/h5-12H,2-4,13-14H2,1H3,(H,28,29)(H4,24,25,26,27)" 
A1LZS InChIKey         InChI                1.06  BZWMZSPIVLREMK-UHFFFAOYSA-N                                                                                                                                          
A1LZS SMILES_CANONICAL CACTVS               3.385 "CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O"                                                                                                                   
A1LZS SMILES           CACTVS               3.385 "CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O"                                                                                                                   
A1LZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O"                                                                                                                 
A1LZS SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1LZS 
_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        "4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]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 
A1LZS "Create component" 2024-03-28 PDBJ 
A1LZS "Initial release"  2024-09-11 RCSB 
# 
