data_A1LZT
# 
_chem_comp.id                                    A1LZT 
_chem_comp.name                                  "4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 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                        408.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZT 
_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        8YQ9 
_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 
A1LZT C12 C1  C 0 1 N N N N N N 28.425 3.695  60.120 3.540   0.290  0.227  C12 A1LZT 1  
A1LZT C16 C2  C 0 1 Y N N N N N 25.409 6.287  61.514 -1.211  1.362  0.369  C16 A1LZT 2  
A1LZT C25 C3  C 0 1 Y N N N N N 21.669 12.288 61.070 -7.919  -0.649 -0.181 C25 A1LZT 3  
A1LZT C26 C4  C 0 1 Y N N N N N 22.891 12.250 61.754 -7.609  0.684  0.102  C26 A1LZT 4  
A1LZT C27 C5  C 0 1 Y N N N N N 23.605 11.055 61.881 -6.295  1.077  0.210  C27 A1LZT 5  
A1LZT C02 C6  C 0 1 Y N N N N N 30.222 4.538  55.682 8.014   -1.590 -0.091 C02 A1LZT 6  
A1LZT C04 C7  C 0 1 Y N N N N N 28.954 5.423  57.373 6.484   -0.140 -1.027 C04 A1LZT 7  
A1LZT C05 C8  C 0 1 Y N N N N N 29.615 4.628  58.273 5.906   0.043  0.217  C05 A1LZT 8  
A1LZT C06 C9  C 0 1 Y N N N N N 30.622 3.778  57.822 6.448   -0.644 1.311  C06 A1LZT 9  
A1LZT C08 C10 C 0 1 N N N N N N 27.838 6.358  57.875 5.937   0.577  -2.234 C08 A1LZT 10 
A1LZT C09 C11 C 0 1 N N N N N N 28.360 7.766  58.011 6.645   1.924  -2.391 C09 A1LZT 11 
A1LZT C13 C12 C 0 1 N N N N N N 28.210 3.924  61.645 2.473   1.367  0.437  C13 A1LZT 12 
A1LZT C14 C13 C 0 1 N N N N N N 27.531 5.244  61.985 1.083   0.745  0.279  C14 A1LZT 13 
A1LZT C17 C14 C 0 1 Y N N N N N 24.113 6.242  61.013 -1.516  0.036  0.087  C17 A1LZT 14 
A1LZT C18 C15 C 0 1 Y N N N N N 23.347 7.399  60.960 -2.831  -0.361 -0.021 C18 A1LZT 15 
A1LZT C19 C16 C 0 1 Y N N N N N 23.871 8.585  61.418 -3.856  0.569  0.152  C19 A1LZT 16 
A1LZT C20 C17 C 0 1 Y N N N N N 25.161 8.630  61.893 -3.546  1.899  0.435  C20 A1LZT 17 
A1LZT C21 C18 C 0 1 Y N N N N N 25.924 7.477  61.948 -2.229  2.289  0.548  C21 A1LZT 18 
A1LZT C22 C19 C 0 1 Y N N N N N 23.083 9.885  61.331 -5.271  0.145  0.036  C22 A1LZT 19 
A1LZT C23 C20 C 0 1 Y N N N N N 21.874 9.917  60.635 -5.579  -1.187 -0.248 C23 A1LZT 20 
A1LZT C24 C21 C 0 1 Y N N N N N 21.167 11.116 60.514 -6.893  -1.582 -0.356 C24 A1LZT 21 
A1LZT C28 C22 C 0 1 N N N N N N 20.880 13.610 60.930 -9.328  -1.072 -0.291 C28 A1LZT 22 
A1LZT N01 N1  N 0 1 Y N N N N N 30.883 3.767  56.527 7.491   -1.443 1.117  N01 A1LZT 23 
A1LZT N03 N2  N 0 1 Y N N N N N 29.259 5.364  56.086 7.524   -0.955 -1.144 N03 A1LZT 24 
A1LZT N07 N3  N 0 1 N N N N N N 31.340 2.937  58.753 5.903   -0.492 2.578  N07 A1LZT 25 
A1LZT N10 N4  N 0 1 N N N N N N 30.544 4.492  54.247 9.106   -2.427 -0.257 N10 A1LZT 26 
A1LZT O11 O1  O 0 1 N N N N N N 29.282 4.689  59.647 4.837   0.871  0.374  O11 A1LZT 27 
A1LZT O15 O2  O 0 1 N N N N N N 26.200 5.101  61.573 0.087   1.750  0.475  O15 A1LZT 28 
A1LZT O29 O3  O 0 1 N N N N N N 20.591 14.321 61.934 -9.626  -2.358 -0.564 O29 A1LZT 29 
A1LZT O30 O4  O 0 1 N N N N N N 20.509 14.009 59.796 -10.220 -0.262 -0.134 O30 A1LZT 30 
A1LZT H1  H1  H 0 1 N N N N N N 27.460 3.754  59.595 3.409   -0.500 0.967  H1  A1LZT 31 
A1LZT H2  H2  H 0 1 N N N N N N 28.874 2.705  59.952 3.441   -0.129 -0.774 H2  A1LZT 32 
A1LZT H3  H3  H 0 1 N N N N N N 23.287 13.156 62.189 -8.402  1.406  0.237  H3  A1LZT 33 
A1LZT H4  H4  H 0 1 N N N N N N 24.552 11.038 62.400 -6.056  2.107  0.429  H4  A1LZT 34 
A1LZT H5  H5  H 0 1 N N N N N N 27.005 6.347  57.157 6.107   -0.029 -3.124 H5  A1LZT 35 
A1LZT H6  H6  H 0 1 N N N N N N 27.483 6.006  58.855 4.867   0.741  -2.105 H6  A1LZT 36 
A1LZT H7  H7  H 0 1 N N N N N N 27.554 8.423  58.370 6.249   2.443  -3.264 H7  A1LZT 37 
A1LZT H8  H8  H 0 1 N N N N N N 29.192 7.780  58.730 6.475   2.530  -1.501 H8  A1LZT 38 
A1LZT H9  H9  H 0 1 N N N N N N 28.715 8.122  57.032 7.715   1.759  -2.520 H9  A1LZT 39 
A1LZT H10 H10 H 0 1 N N N N N N 27.587 3.105  62.033 2.571   1.786  1.438  H10 A1LZT 40 
A1LZT H11 H11 H 0 1 N N N N N N 29.192 3.903  62.139 2.603   2.157  -0.303 H11 A1LZT 41 
A1LZT H12 H12 H 0 1 N N N N N N 28.013 6.073  61.446 0.984   0.326  -0.722 H12 A1LZT 42 
A1LZT H13 H13 H 0 1 N N N N N N 27.579 5.433  63.068 0.953   -0.045 1.019  H13 A1LZT 43 
A1LZT H14 H14 H 0 1 N N N N N N 23.702 5.306  60.665 -0.722  -0.683 -0.047 H14 A1LZT 44 
A1LZT H15 H15 H 0 1 N N N N N N 22.344 7.368  60.561 -3.068  -1.392 -0.241 H15 A1LZT 45 
A1LZT H16 H16 H 0 1 N N N N N N 25.580 9.569  62.224 -4.337  2.621  0.570  H16 A1LZT 46 
A1LZT H17 H17 H 0 1 N N N N N N 26.931 7.517  62.336 -1.988  3.318  0.772  H17 A1LZT 47 
A1LZT H18 H18 H 0 1 N N N N N N 21.484 9.014  60.189 -4.786  -1.907 -0.382 H18 A1LZT 48 
A1LZT H19 H19 H 0 1 N N N N N N 20.225 11.133 59.986 -7.131  -2.612 -0.574 H19 A1LZT 49 
A1LZT H20 H20 H 0 1 N N N N N N 32.017 2.392  58.257 5.141   0.094  2.711  H20 A1LZT 50 
A1LZT H21 H21 H 0 1 N N N N N N 31.804 3.509  59.430 6.284   -0.971 3.330  H21 A1LZT 51 
A1LZT H22 H22 H 0 1 N N N N N N 29.954 5.130  53.752 9.501   -2.541 -1.135 H22 A1LZT 52 
A1LZT H23 H23 H 0 1 N N N N N N 31.501 4.750  54.112 9.475   -2.899 0.506  H23 A1LZT 53 
A1LZT H24 H24 H 0 1 N N N N N N 20.110 15.090 61.650 -10.563 -2.588 -0.626 H24 A1LZT 54 
# 
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 
A1LZT N10 C02 SING N N 1  
A1LZT C02 N03 DOUB Y N 2  
A1LZT C02 N01 SING Y N 3  
A1LZT N03 C04 SING Y N 4  
A1LZT N01 C06 DOUB Y N 5  
A1LZT C04 C08 SING N N 6  
A1LZT C04 C05 DOUB Y N 7  
A1LZT C06 C05 SING Y N 8  
A1LZT C06 N07 SING N N 9  
A1LZT C08 C09 SING N N 10 
A1LZT C05 O11 SING N N 11 
A1LZT O11 C12 SING N N 12 
A1LZT O30 C28 DOUB N N 13 
A1LZT C12 C13 SING N N 14 
A1LZT C24 C23 DOUB Y N 15 
A1LZT C24 C25 SING Y N 16 
A1LZT C23 C22 SING Y N 17 
A1LZT C28 C25 SING N N 18 
A1LZT C28 O29 SING N N 19 
A1LZT C18 C17 DOUB Y N 20 
A1LZT C18 C19 SING Y N 21 
A1LZT C17 C16 SING Y N 22 
A1LZT C25 C26 DOUB Y N 23 
A1LZT C22 C19 SING N N 24 
A1LZT C22 C27 DOUB Y N 25 
A1LZT C19 C20 DOUB Y N 26 
A1LZT C16 O15 SING N N 27 
A1LZT C16 C21 DOUB Y N 28 
A1LZT O15 C14 SING N N 29 
A1LZT C13 C14 SING N N 30 
A1LZT C26 C27 SING Y N 31 
A1LZT C20 C21 SING Y N 32 
A1LZT C12 H1  SING N N 33 
A1LZT C12 H2  SING N N 34 
A1LZT C26 H3  SING N N 35 
A1LZT C27 H4  SING N N 36 
A1LZT C08 H5  SING N N 37 
A1LZT C08 H6  SING N N 38 
A1LZT C09 H7  SING N N 39 
A1LZT C09 H8  SING N N 40 
A1LZT C09 H9  SING N N 41 
A1LZT C13 H10 SING N N 42 
A1LZT C13 H11 SING N N 43 
A1LZT C14 H12 SING N N 44 
A1LZT C14 H13 SING N N 45 
A1LZT C17 H14 SING N N 46 
A1LZT C18 H15 SING N N 47 
A1LZT C20 H16 SING N N 48 
A1LZT C21 H17 SING N N 49 
A1LZT C23 H18 SING N N 50 
A1LZT C24 H19 SING N N 51 
A1LZT N07 H20 SING N N 52 
A1LZT N07 H21 SING N N 53 
A1LZT N10 H22 SING N N 54 
A1LZT N10 H23 SING N N 55 
A1LZT O29 H24 SING N N 56 
# 
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 
A1LZT InChI            InChI                1.06  "InChI=1S/C22H24N4O4/c1-2-18-19(20(23)26-22(24)25-18)30-13-3-12-29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)21(27)28/h4-11H,2-3,12-13H2,1H3,(H,27,28)(H4,23,24,25,26)" 
A1LZT InChIKey         InChI                1.06  ORJSMNCGGWKWPM-UHFFFAOYSA-N                                                                                                                                       
A1LZT SMILES_CANONICAL CACTVS               3.385 "CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O"                                                                                                                 
A1LZT SMILES           CACTVS               3.385 "CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O"                                                                                                                 
A1LZT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O"                                                                                                               
A1LZT SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LZT 
_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-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]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 
A1LZT "Create component" 2024-03-28 PDBJ 
A1LZT "Initial release"  2024-09-11 RCSB 
# 
