data_7QJ
# 
_chem_comp.id                                    7QJ 
_chem_comp.name                                  "3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-12 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        381.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        8PP0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
7QJ C9  C1  C 0 1 Y N N N N N 18.234 2.083  22.568 -2.998 -1.034 -0.670 C9  7QJ 1  
7QJ C8  C2  C 0 1 N N N N N N 19.569 9.430  25.935 6.513  -0.695 0.256  C8  7QJ 2  
7QJ C7  C3  C 0 1 N N N N N N 19.533 8.241  26.841 5.282  -1.550 0.102  C7  7QJ 3  
7QJ C10 C4  C 0 1 Y N N N N N 18.724 0.793  22.846 -3.765 -0.688 0.438  C10 7QJ 4  
7QJ C5  C5  C 0 1 Y N N N N N 18.887 4.725  26.479 1.684  -0.822 -0.164 C5  7QJ 5  
7QJ C6  C6  C 0 1 N N N N N N 19.800 6.944  26.123 4.043  -0.654 0.047  C6  7QJ 6  
7QJ N1  N1  N 0 1 Y N N N N N 18.256 3.957  27.348 1.660  0.498  -0.092 N1  7QJ 7  
7QJ C2  C7  C 0 1 Y N N N N N 17.729 2.544  25.443 -0.666 0.462  -0.292 C2  7QJ 8  
7QJ C3  C8  C 0 1 Y N N N N N 17.673 2.891  26.796 0.515  1.163  -0.152 C3  7QJ 9  
7QJ C4  C9  C 0 1 N N N N N N 16.946 2.014  27.774 0.502  2.668  -0.067 C4  7QJ 10 
7QJ O2  O1  O 0 1 N N N N N N 20.490 9.670  25.199 6.410  0.508  0.315  O2  7QJ 11 
7QJ O1  O2  O 0 1 N N N N N N 18.503 10.179 26.033 7.724  -1.269 0.327  O1  7QJ 12 
7QJ O   O3  O 0 1 N N N N N N 19.175 5.944  26.925 2.875  -1.465 -0.099 O   7QJ 13 
7QJ F2  F1  F 0 1 N N N N N N 16.444 0.919  27.187 -0.584 3.167  -0.794 F2  7QJ 14 
7QJ F1  F2  F 0 1 N N N N N N 15.930 2.649  28.373 0.387  3.059  1.271  F1  7QJ 15 
7QJ F   F3  F 0 1 N N N N N N 17.742 1.622  28.756 1.692  3.175  -0.600 F   7QJ 16 
7QJ N2  N2  N 0 1 Y N N N N N 19.093 4.509  25.194 0.575  -1.532 -0.294 N2  7QJ 17 
7QJ C1  C10 C 0 1 Y N N N N N 18.514 3.421  24.677 -0.609 -0.931 -0.361 C1  7QJ 18 
7QJ N   N3  N 0 1 N N N N N N 18.752 3.208  23.300 -1.769 -1.678 -0.496 N   7QJ 19 
7QJ C   C11 C 0 1 N N N N N N 19.158 4.357  22.483 -1.708 -3.141 -0.456 C   7QJ 20 
7QJ C17 C12 C 0 1 Y N N N N N 17.362 2.301  21.494 -3.454 -0.746 -1.948 C17 7QJ 21 
7QJ C16 C13 C 0 1 Y N N N N N 17.031 1.246  20.664 -4.671 -0.115 -2.118 C16 7QJ 22 
7QJ C15 C14 C 0 1 Y N N N N N 17.551 -0.014 20.900 -5.431 0.228  -1.016 C15 7QJ 23 
7QJ C14 C15 C 0 1 Y N N N N N 18.373 -0.244 21.994 -4.978 -0.052 0.263  C14 7QJ 24 
7QJ C13 C16 C 0 1 N N N N N N 18.948 -1.543 22.494 -5.614 0.218  1.610  C13 7QJ 25 
7QJ C12 C17 C 0 1 N N N N N N 19.361 -1.226 23.928 -4.863 -0.696 2.601  C12 7QJ 26 
7QJ C11 C18 C 0 1 N N N N N N 19.562 0.282  23.994 -3.502 -0.892 1.915  C11 7QJ 27 
7QJ H1  H1  H 0 1 N N N N N N 20.296 8.373  27.622 5.354  -2.128 -0.819 H1  7QJ 28 
7QJ H2  H2  H 0 1 N N N N N N 18.538 8.185  27.306 5.202  -2.228 0.952  H2  7QJ 29 
7QJ H3  H3  H 0 1 N N N N N N 19.360 6.962  25.115 3.971  -0.076 0.968  H3  7QJ 30 
7QJ H4  H4  H 0 1 N N N N N N 20.882 6.759  26.048 4.122  0.024  -0.803 H4  7QJ 31 
7QJ H5  H5  H 0 1 N N N N N N 17.219 1.687  25.028 -1.613 0.980  -0.343 H5  7QJ 32 
7QJ H6  H6  H 0 1 N N N N N N 18.580 10.919 25.443 8.485  -0.679 0.425  H6  7QJ 33 
7QJ H7  H7  H 0 1 N N N N N N 19.537 5.157  23.136 -1.560 -3.526 -1.465 H7  7QJ 34 
7QJ H8  H8  H 0 1 N N N N N N 19.950 4.049  21.785 -0.878 -3.453 0.177  H8  7QJ 35 
7QJ H9  H9  H 0 1 N N N N N N 18.292 4.727  21.915 -2.641 -3.533 -0.051 H9  7QJ 36 
7QJ H10 H10 H 0 1 N N N N N N 16.952 3.284  21.316 -2.859 -1.013 -2.809 H10 7QJ 37 
7QJ H11 H11 H 0 1 N N N N N N 16.365 1.406  19.829 -5.031 0.107  -3.112 H11 7QJ 38 
7QJ H12 H12 H 0 1 N N N N N N 17.315 -0.825 20.227 -6.383 0.721  -1.153 H12 7QJ 39 
7QJ H13 H13 H 0 1 N N N N N N 18.192 -2.342 22.471 -5.484 1.264  1.886  H13 7QJ 40 
7QJ H14 H14 H 0 1 N N N N N N 19.818 -1.844 21.892 -6.673 -0.039 1.586  H14 7QJ 41 
7QJ H15 H15 H 0 1 N N N N N N 18.571 -1.536 24.629 -4.753 -0.208 3.570  H15 7QJ 42 
7QJ H16 H16 H 0 1 N N N N N N 20.298 -1.746 24.178 -5.371 -1.655 2.705  H16 7QJ 43 
7QJ H17 H17 H 0 1 N N N N N N 20.621 0.545  23.857 -3.120 -1.897 2.096  H17 7QJ 44 
7QJ H18 H18 H 0 1 N N N N N N 19.205 0.686  24.953 -2.796 -0.147 2.280  H18 7QJ 45 
# 
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 
7QJ C16 C15 DOUB Y N 1  
7QJ C16 C17 SING Y N 2  
7QJ C15 C14 SING Y N 3  
7QJ C17 C9  DOUB Y N 4  
7QJ C14 C13 SING N N 5  
7QJ C14 C10 DOUB Y N 6  
7QJ C   N   SING N N 7  
7QJ C13 C12 SING N N 8  
7QJ C9  C10 SING Y N 9  
7QJ C9  N   SING N N 10 
7QJ C10 C11 SING N N 11 
7QJ N   C1  SING N N 12 
7QJ C12 C11 SING N N 13 
7QJ C1  N2  DOUB Y N 14 
7QJ C1  C2  SING Y N 15 
7QJ N2  C5  SING Y N 16 
7QJ O2  C8  DOUB N N 17 
7QJ C2  C3  DOUB Y N 18 
7QJ C8  O1  SING N N 19 
7QJ C8  C7  SING N N 20 
7QJ C6  C7  SING N N 21 
7QJ C6  O   SING N N 22 
7QJ C5  O   SING N N 23 
7QJ C5  N1  DOUB Y N 24 
7QJ C3  N1  SING Y N 25 
7QJ C3  C4  SING N N 26 
7QJ F2  C4  SING N N 27 
7QJ C4  F1  SING N N 28 
7QJ C4  F   SING N N 29 
7QJ C7  H1  SING N N 30 
7QJ C7  H2  SING N N 31 
7QJ C6  H3  SING N N 32 
7QJ C6  H4  SING N N 33 
7QJ C2  H5  SING N N 34 
7QJ O1  H6  SING N N 35 
7QJ C   H7  SING N N 36 
7QJ C   H8  SING N N 37 
7QJ C   H9  SING N N 38 
7QJ C17 H10 SING N N 39 
7QJ C16 H11 SING N N 40 
7QJ C15 H12 SING N N 41 
7QJ C13 H13 SING N N 42 
7QJ C13 H14 SING N N 43 
7QJ C12 H15 SING N N 44 
7QJ C12 H16 SING N N 45 
7QJ C11 H17 SING N N 46 
7QJ C11 H18 SING N N 47 
# 
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 
7QJ InChI            InChI                1.06  "InChI=1S/C18H18F3N3O3/c1-24(13-7-3-5-11-4-2-6-12(11)13)15-10-14(18(19,20)21)22-17(23-15)27-9-8-16(25)26/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,25,26)" 
7QJ InChIKey         InChI                1.06  YMSJOQCCWIPKGF-UHFFFAOYSA-N                                                                                                                    
7QJ SMILES_CANONICAL CACTVS               3.385 "CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23"                                                                                               
7QJ SMILES           CACTVS               3.385 "CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23"                                                                                               
7QJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC(=O)O)C(F)(F)F"                                                                                               
7QJ SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC(=O)O)C(F)(F)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           7QJ 
_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-[4-[2,3-dihydro-1~{H}-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic 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 
7QJ "Create component" 2023-07-12 PDBE 
7QJ "Initial release"  2024-02-07 RCSB 
# 
