data_DQI
# 
_chem_comp.id                                    DQI 
_chem_comp.name                                  "3-[2-(3-{[(6M)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-18 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        438.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQI 
_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        8TA0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
DQI C3  C1  C 0 1 N N N N N N -5.302 -13.437 16.442 5.338  0.421  0.847  C3  DQI 1  
DQI C2  C2  C 0 1 N N N N N N -6.711 -12.932 16.697 5.244  -1.056 0.458  C2  DQI 2  
DQI C1  C3  C 0 1 N N N N N N -7.642 -13.150 15.511 5.521  -1.912 1.667  C1  DQI 3  
DQI C4  C4  C 0 1 Y N N N N N -4.364 -13.317 17.635 5.061  1.278  -0.362 C4  DQI 4  
DQI C5  C5  C 0 1 Y N N N N N -4.826 -13.301 18.950 6.109  1.753  -1.126 C5  DQI 5  
DQI C6  C6  C 0 1 Y N N N N N -3.966 -13.200 20.031 5.856  2.539  -2.235 C6  DQI 6  
DQI N1  N1  N 0 1 N N N N N N 0.132  -9.978  11.702 -3.069 2.959  2.182  N1  DQI 7  
DQI C9  C7  C 0 1 Y N N N N N -2.980 -13.234 17.445 3.754  1.584  -0.711 C9  DQI 8  
DQI C10 C8  C 0 1 N N N N N N -1.154 -13.254 15.880 1.402  1.467  -0.383 C10 DQI 9  
DQI O1  O1  O 0 1 N N N N N N -8.535 -13.999 15.626 5.494  -3.250 1.562  O1  DQI 10 
DQI C8  C9  C 0 1 Y N N N N N -2.113 -13.126 18.526 3.503  2.372  -1.825 C8  DQI 11 
DQI C7  C10 C 0 1 Y N N N N N -2.613 -13.109 19.815 4.554  2.850  -2.583 C7  DQI 12 
DQI C11 C11 C 0 1 N N N N N N -0.994 -13.173 14.379 0.380  0.850  0.573  C11 DQI 13 
DQI O2  O2  O 0 1 N N N N N N -7.502 -12.432 14.495 5.767  -1.394 2.730  O2  DQI 14 
DQI O3  O3  O 0 1 N N N N N N -2.570 -13.275 16.138 2.721  1.112  0.036  O3  DQI 15 
DQI C12 C12 C 0 1 N N N N N N -1.441 -11.839 13.823 -1.033 1.230  0.124  C12 DQI 16 
DQI C13 C13 C 0 1 Y N N N N N -0.730 -9.544  13.937 -3.294 0.975  0.816  C13 DQI 17 
DQI C14 C14 C 0 1 Y N N N N N -0.412 -9.120  12.603 -3.847 2.124  1.392  C14 DQI 18 
DQI C15 C15 C 0 1 Y N N N N N -1.146 -7.015  13.111 -5.878 1.613  0.420  C15 DQI 19 
DQI C16 C16 C 0 1 Y N N N N N -1.289 -8.602  14.790 -4.116 0.171  0.026  C16 DQI 20 
DQI C17 C17 C 0 1 Y N N N N N -1.664 -8.842  16.214 -3.580 -1.055 -0.612 C17 DQI 21 
DQI C18 C18 C 0 1 Y N N N N N -1.023 -8.066  17.176 -2.738 -1.904 0.103  C18 DQI 22 
DQI C19 C19 C 0 1 Y N N N N N -1.317 -8.222  18.522 -2.241 -3.048 -0.498 C19 DQI 23 
DQI C20 C20 C 0 1 N N N N N N -0.593 -7.721  20.756 -0.943 -5.041 -0.487 C20 DQI 24 
DQI C21 C21 C 0 1 Y N N N N N -2.281 -9.129  18.927 -2.582 -3.347 -1.811 C21 DQI 25 
DQI C22 C22 C 0 1 Y N N N N N -2.923 -9.898  17.977 -3.417 -2.505 -2.521 C22 DQI 26 
DQI C23 C23 C 0 1 Y N N N N N -2.615 -9.765  16.632 -3.921 -1.365 -1.927 C23 DQI 27 
DQI N2  N2  N 0 1 Y N N N N N -0.611 -7.863  12.212 -5.127 2.405  1.172  N2  DQI 28 
DQI N3  N3  N 0 1 N N N N N N -1.353 -5.746  12.726 -7.209 1.943  0.216  N3  DQI 29 
DQI N4  N4  N 0 1 Y N N N N N -1.461 -7.335  14.383 -5.392 0.521  -0.146 N4  DQI 30 
DQI O4  O4  O 0 1 N N N N N N -0.536 -10.841 14.326 -1.988 0.653  1.017  O4  DQI 31 
DQI O5  O5  O 0 1 N N N N N N -0.597 -7.415  19.367 -1.419 -3.879 0.196  O5  DQI 32 
DQI H1  H1  H 0 1 N N N N N N -5.363 -14.498 16.158 4.603  0.640  1.623  H1  DQI 33 
DQI H2  H2  H 0 1 N N N N N N -4.875 -12.859 15.609 6.338  0.636  1.223  H2  DQI 34 
DQI H3  H3  H 0 1 N N N N N N -6.664 -11.854 16.913 4.244  -1.270 0.082  H3  DQI 35 
DQI H4  H4  H 0 1 N N N N N N -7.122 -13.463 17.568 5.978  -1.274 -0.318 H4  DQI 36 
DQI H5  H5  H 0 1 N N N N N N -5.888 -13.370 19.132 7.126  1.512  -0.857 H5  DQI 37 
DQI H6  H6  H 0 1 N N N N N N -4.357 -13.193 21.038 6.676  2.911  -2.831 H6  DQI 38 
DQI H7  H7  H 0 1 N N N N N N 0.303  -9.496  10.843 -2.135 2.748  2.338  H7  DQI 39 
DQI H8  H8  H 0 1 N N N N N N 0.994  -10.336 12.061 -3.459 3.754  2.578  H8  DQI 40 
DQI H9  H9  H 0 1 N N N N N N -0.684 -14.172 16.264 1.228  1.094  -1.392 H9  DQI 41 
DQI H10 H10 H 0 1 N N N N N N -0.693 -12.378 16.359 1.298  2.553  -0.375 H10 DQI 42 
DQI H11 H11 H 0 1 N N N N N N -9.069 -14.006 14.840 5.677  -3.757 2.365  H11 DQI 43 
DQI H12 H12 H 0 1 N N N N N N -1.048 -13.055 18.359 2.486  2.612  -2.099 H12 DQI 44 
DQI H13 H13 H 0 1 N N N N N N -1.938 -13.024 20.654 4.359  3.464  -3.450 H13 DQI 45 
DQI H14 H14 H 0 1 N N N N N N -1.596 -13.968 13.916 0.484  -0.235 0.564  H14 DQI 46 
DQI H15 H15 H 0 1 N N N N N N 0.066  -13.323 14.128 0.554  1.224  1.582  H15 DQI 47 
DQI H16 H16 H 0 1 N N N N N N -2.467 -11.618 14.154 -1.137 2.315  0.133  H16 DQI 48 
DQI H17 H17 H 0 1 N N N N N N -1.406 -11.859 12.724 -1.207 0.856  -0.885 H17 DQI 49 
DQI H18 H18 H 0 1 N N N N N N -0.289 -7.335  16.871 -2.473 -1.671 1.124  H18 DQI 50 
DQI H19 H19 H 0 1 N N N N N N 0.025  -6.986  21.292 -0.299 -5.615 0.178  H19 DQI 51 
DQI H20 H20 H 0 1 N N N N N N -1.622 -7.686  21.142 -1.790 -5.655 -0.793 H20 DQI 52 
DQI H21 H21 H 0 1 N N N N N N -0.179 -8.729  20.908 -0.378 -4.738 -1.368 H21 DQI 53 
DQI H22 H22 H 0 1 N N N N N N -2.528 -9.234  19.973 -2.193 -4.240 -2.278 H22 DQI 54 
DQI H23 H23 H 0 1 N N N N N N -3.673 -10.611 18.285 -3.678 -2.741 -3.542 H23 DQI 55 
DQI H24 H24 H 0 1 N N N N N N -3.118 -10.383 15.903 -4.577 -0.712 -2.484 H24 DQI 56 
DQI H25 H25 H 0 1 N N N N N N -1.058 -5.633  11.777 -7.770 1.375  -0.336 H25 DQI 57 
DQI H26 H26 H 0 1 N N N N N N -2.327 -5.530  12.800 -7.579 2.740  0.625  H26 DQI 58 
# 
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 
DQI N1  C14 SING N N 1  
DQI N2  C14 DOUB Y N 2  
DQI N2  C15 SING Y N 3  
DQI C14 C13 SING Y N 4  
DQI N3  C15 SING N N 5  
DQI C15 N4  DOUB Y N 6  
DQI C12 O4  SING N N 7  
DQI C12 C11 SING N N 8  
DQI C13 O4  SING N N 9  
DQI C13 C16 DOUB Y N 10 
DQI C11 C10 SING N N 11 
DQI N4  C16 SING Y N 12 
DQI O2  C1  DOUB N N 13 
DQI C16 C17 SING N N 14 
DQI C1  O1  SING N N 15 
DQI C1  C2  SING N N 16 
DQI C10 O3  SING N N 17 
DQI O3  C9  SING N N 18 
DQI C17 C23 DOUB Y N 19 
DQI C17 C18 SING Y N 20 
DQI C3  C2  SING N N 21 
DQI C3  C4  SING N N 22 
DQI C23 C22 SING Y N 23 
DQI C18 C19 DOUB Y N 24 
DQI C9  C4  DOUB Y N 25 
DQI C9  C8  SING Y N 26 
DQI C4  C5  SING Y N 27 
DQI C22 C21 DOUB Y N 28 
DQI C19 C21 SING Y N 29 
DQI C19 O5  SING N N 30 
DQI C8  C7  DOUB Y N 31 
DQI C5  C6  DOUB Y N 32 
DQI O5  C20 SING N N 33 
DQI C7  C6  SING Y N 34 
DQI C3  H1  SING N N 35 
DQI C3  H2  SING N N 36 
DQI C2  H3  SING N N 37 
DQI C2  H4  SING N N 38 
DQI C5  H5  SING N N 39 
DQI C6  H6  SING N N 40 
DQI N1  H7  SING N N 41 
DQI N1  H8  SING N N 42 
DQI C10 H9  SING N N 43 
DQI C10 H10 SING N N 44 
DQI O1  H11 SING N N 45 
DQI C8  H12 SING N N 46 
DQI C7  H13 SING N N 47 
DQI C11 H14 SING N N 48 
DQI C11 H15 SING N N 49 
DQI C12 H16 SING N N 50 
DQI C12 H17 SING N N 51 
DQI C18 H18 SING N N 52 
DQI C20 H19 SING N N 53 
DQI C20 H20 SING N N 54 
DQI C20 H21 SING N N 55 
DQI C21 H22 SING N N 56 
DQI C22 H23 SING N N 57 
DQI C23 H24 SING N N 58 
DQI N3  H25 SING N N 59 
DQI N3  H26 SING N N 60 
# 
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 
DQI SMILES           ACDLabs              12.01 "Nc1nc(c2cc(OC)ccc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1"                                                                                                                         
DQI InChI            InChI                1.06  "InChI=1S/C23H26N4O5/c1-30-17-8-4-7-16(14-17)20-21(22(24)27-23(25)26-20)32-13-5-12-31-18-9-3-2-6-15(18)10-11-19(28)29/h2-4,6-9,14H,5,10-13H2,1H3,(H,28,29)(H4,24,25,26,27)" 
DQI InChIKey         InChI                1.06  LYDZODFPQMXUEX-UHFFFAOYSA-N                                                                                                                                                 
DQI SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O"                                                                                                                           
DQI SMILES           CACTVS               3.385 "COc1cccc(c1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O"                                                                                                                           
DQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O"                                                                                                                         
DQI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O"                                                                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
DQI "SYSTEMATIC NAME" ACDLabs              12.01 "3-[2-(3-{[(6M)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid" 
DQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-[3-[2,4-bis(azanyl)-6-(3-methoxyphenyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic 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 
DQI "Create component" 2023-07-18 RCSB 
DQI "Initial release"  2024-08-28 RCSB 
# 
