data_A1JL8
# 
_chem_comp.id                                    A1JL8 
_chem_comp.name                                  "3-[[4-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-04 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        394.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JL8 
_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        9S71 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1JL8 N3   N1  N 0 1 N N N N N N -1.956 -34.472 -2.764 1.977  0.373  -0.619 N3   A1JL8 1  
A1JL8 C4   C1  C 0 1 Y N N N N N -3.308 -34.589 -3.131 2.782  0.695  0.481  C4   A1JL8 2  
A1JL8 C5   C2  C 0 1 Y N N N N N -3.715 -34.273 -4.421 4.155  0.821  0.344  C5   A1JL8 3  
A1JL8 C6   C3  C 0 1 N N N N N N -2.731 -33.766 -5.484 4.834  0.628  -0.987 C6   A1JL8 4  
A1JL8 C7   C4  C 0 1 Y N N N N N -5.048 -34.391 -4.759 4.927  1.135  1.450  C7   A1JL8 5  
A1JL8 C8   C5  C 0 1 Y N N N N N -5.987 -34.842 -3.836 4.333  1.325  2.683  C8   A1JL8 6  
A1JL8 C10  C6  C 0 1 Y N N N N N -4.237 -35.072 -2.202 2.186  0.888  1.723  C10  A1JL8 7  
A1JL8 N12  N2  N 0 1 Y N N N N N -0.152 -34.212 -1.317 -0.322 0.873  -0.467 N12  A1JL8 8  
A1JL8 C13  C7  C 0 1 Y N N N N N 0.428  -33.818 -0.209 -1.581 0.498  -0.294 C13  A1JL8 9  
A1JL8 C15  C8  C 0 1 Y N N N N N -1.540 -33.022 0.599  -0.977 -1.713 -0.044 C15  A1JL8 10 
A1JL8 C20  C9  C 0 1 N N N N N N 4.504  -32.575 0.200  -6.312 1.891  -0.034 C20  A1JL8 11 
A1JL8 C28  C10 C 0 1 N N N N N N -3.081 -32.308 -5.812 6.155  -0.114 -0.778 C28  A1JL8 12 
A1JL8 C1   C11 C 0 1 N N N N N N -1.262 -33.784 -5.063 3.943  -0.181 -1.929 C1   A1JL8 13 
A1JL8 C11  C12 C 0 1 Y N N N N N -1.433 -34.020 -1.519 0.661  -0.022 -0.437 C11  A1JL8 14 
A1JL8 C16  C13 C 0 1 Y N N N N N -2.207 -33.405 -0.551 0.348  -1.365 -0.219 C16  A1JL8 15 
A1JL8 C18  C14 C 0 1 N N N N N N 2.577  -33.833 1.106  -3.979 1.059  -0.142 C18  A1JL8 16 
A1JL8 C19  C15 C 0 1 N N N N N N 3.264  -32.485 1.077  -4.874 2.297  -0.229 C19  A1JL8 17 
A1JL8 C2   C16 C 0 1 N N N N N N -0.936 -34.535 -3.785 2.549  0.467  -1.969 C2   A1JL8 18 
A1JL8 C23  C17 C 0 1 N N N N N N -2.333 -32.341 1.687  -1.362 -3.151 0.194  C23  A1JL8 19 
A1JL8 C27  C18 C 0 1 N N N N N N -2.853 -34.626 -6.736 5.115  1.995  -1.613 C27  A1JL8 20 
A1JL8 C9   C19 C 0 1 Y N N N N N -5.581 -35.188 -2.544 2.963  1.202  2.820  C9   A1JL8 21 
A1JL8 F24  F1  F 0 1 N N N N N N -1.772 -31.138 1.985  -1.357 -3.414 1.568  F24  A1JL8 22 
A1JL8 F25  F2  F 0 1 N N N N N N -2.358 -33.180 2.754  -2.643 -3.382 -0.320 F25  A1JL8 23 
A1JL8 F26  F3  F 0 1 N N N N N N -3.627 -32.103 1.316  -0.444 -3.991 -0.445 F26  A1JL8 24 
A1JL8 N14  N3  N 0 1 Y N N N N N -0.239 -33.232 0.756  -1.906 -0.770 -0.086 N14  A1JL8 25 
A1JL8 N17  N4  N 0 1 N N N N N N 1.836  -34.073 -0.112 -2.581 1.454  -0.331 N17  A1JL8 26 
A1JL8 O21  O1  O 0 1 N N N N N N 4.787  -33.654 -0.400 -6.593 0.731  0.154  O21  A1JL8 27 
A1JL8 O22  O2  O 0 1 N N N N N N 5.256  -31.568 0.071  -7.282 2.819  -0.070 O22  A1JL8 28 
A1JL8 H71  H1  H 0 1 N N N N N N -5.368 -34.129 -5.757 5.998  1.232  1.349  H71  A1JL8 29 
A1JL8 H81  H2  H 0 1 N N N N N N -7.026 -34.924 -4.117 4.941  1.569  3.542  H81  A1JL8 30 
A1JL8 H101 H3  H 0 0 N N N N N N -3.909 -35.357 -1.213 1.116  0.793  1.829  H101 A1JL8 31 
A1JL8 H281 H4  H 0 0 N N N N N N -4.135 -32.244 -6.122 5.959  -1.086 -0.324 H281 A1JL8 32 
A1JL8 H282 H5  H 0 0 N N N N N N -2.923 -31.684 -4.920 6.649  -0.255 -1.739 H282 A1JL8 33 
A1JL8 H283 H6  H 0 0 N N N N N N -2.436 -31.951 -6.629 6.800  0.470  -0.121 H283 A1JL8 34 
A1JL8 H11  H7  H 0 1 N N N N N N -0.686 -34.245 -5.879 4.374  -0.180 -2.930 H11  A1JL8 35 
A1JL8 H12  H8  H 0 1 N N N N N N -0.939 -32.741 -4.930 3.863  -1.206 -1.566 H12  A1JL8 36 
A1JL8 H161 H9  H 0 0 N N N N N N -3.265 -33.235 -0.685 1.125  -2.115 -0.189 H161 A1JL8 37 
A1JL8 H181 H10 H 0 0 N N N N N N 1.883  -33.863 1.959  -4.096 0.594  0.836  H181 A1JL8 38 
A1JL8 H182 H11 H 0 0 N N N N N N 3.337  -34.620 1.224  -4.264 0.350  -0.919 H182 A1JL8 39 
A1JL8 H191 H12 H 0 0 N N N N N N 2.577  -31.730 0.666  -4.757 2.763  -1.207 H191 A1JL8 40 
A1JL8 H192 H13 H 0 0 N N N N N N 3.556  -32.198 2.098  -4.589 3.007  0.548  H192 A1JL8 41 
A1JL8 H22  H14 H 0 1 N N N N N N -0.009 -34.114 -3.368 1.913  -0.067 -2.674 H22  A1JL8 42 
A1JL8 H23  H15 H 0 1 N N N N N N -0.775 -35.592 -4.042 2.636  1.512  -2.268 H23  A1JL8 43 
A1JL8 H271 H16 H 0 0 N N N N N N -3.900 -34.639 -7.072 5.764  2.571  -0.953 H271 A1JL8 44 
A1JL8 H272 H17 H 0 0 N N N N N N -2.218 -34.208 -7.531 5.607  1.859  -2.577 H272 A1JL8 45 
A1JL8 H273 H18 H 0 0 N N N N N N -2.529 -35.652 -6.509 4.176  2.529  -1.757 H273 A1JL8 46 
A1JL8 H91  H19 H 0 1 N N N N N N -6.301 -35.541 -1.820 2.500  1.351  3.785  H91  A1JL8 47 
A1JL8 H171 H20 H 0 0 N N N N N N 2.271  -33.515 -0.818 -2.356 2.385  -0.483 H171 A1JL8 48 
A1JL8 H1   H21 H 0 1 N N N N N N 5.981  -31.785 -0.503 -8.189 2.510  0.060  H1   A1JL8 49 
# 
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 
A1JL8 C20 O21  DOUB N N 1  
A1JL8 C20 O22  SING N N 2  
A1JL8 N14 C15  DOUB Y N 3  
A1JL8 C13 N14  SING Y N 4  
A1JL8 C11 N12  SING Y N 5  
A1JL8 N12 C13  DOUB Y N 6  
A1JL8 C23 F24  SING N N 7  
A1JL8 C23 F25  SING N N 8  
A1JL8 C23 F26  SING N N 9  
A1JL8 C4  C5   DOUB Y N 10 
A1JL8 C7  C8   DOUB Y N 11 
A1JL8 C8  C9   SING Y N 12 
A1JL8 C9  C10  DOUB Y N 13 
A1JL8 C15 C16  SING Y N 14 
A1JL8 C11 C16  DOUB Y N 15 
A1JL8 C4  C10  SING Y N 16 
A1JL8 C5  C7   SING Y N 17 
A1JL8 N17 C18  SING N N 18 
A1JL8 C13 N17  SING N N 19 
A1JL8 N3  C11  SING N N 20 
A1JL8 C1  C6   SING N N 21 
A1JL8 C5  C6   SING N N 22 
A1JL8 C2  N3   SING N N 23 
A1JL8 N3  C4   SING N N 24 
A1JL8 C18 C19  SING N N 25 
A1JL8 C19 C20  SING N N 26 
A1JL8 C6  C28  SING N N 27 
A1JL8 C6  C27  SING N N 28 
A1JL8 C15 C23  SING N N 29 
A1JL8 C1  C2   SING N N 30 
A1JL8 C7  H71  SING N N 31 
A1JL8 C8  H81  SING N N 32 
A1JL8 C10 H101 SING N N 33 
A1JL8 C28 H281 SING N N 34 
A1JL8 C28 H282 SING N N 35 
A1JL8 C28 H283 SING N N 36 
A1JL8 C1  H11  SING N N 37 
A1JL8 C1  H12  SING N N 38 
A1JL8 C16 H161 SING N N 39 
A1JL8 C18 H181 SING N N 40 
A1JL8 C18 H182 SING N N 41 
A1JL8 C19 H191 SING N N 42 
A1JL8 C19 H192 SING N N 43 
A1JL8 C2  H22  SING N N 44 
A1JL8 C2  H23  SING N N 45 
A1JL8 C27 H271 SING N N 46 
A1JL8 C27 H272 SING N N 47 
A1JL8 C27 H273 SING N N 48 
A1JL8 C9  H91  SING N N 49 
A1JL8 N17 H171 SING N N 50 
A1JL8 O22 H1   SING N N 51 
# 
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 
A1JL8 InChI            InChI                1.06  "InChI=1S/C19H21F3N4O2/c1-18(2)8-10-26(13-6-4-3-5-12(13)18)15-11-14(19(20,21)22)24-17(25-15)23-9-7-16(27)28/h3-6,11H,7-10H2,1-2H3,(H,27,28)(H,23,24,25)" 
A1JL8 InChIKey         InChI                1.06  XCSAYKLWHFZVRD-UHFFFAOYSA-N                                                                                                                              
A1JL8 SMILES_CANONICAL CACTVS               3.385 "CC1(C)CCN(c2cc(nc(NCCC(O)=O)n2)C(F)(F)F)c3ccccc13"                                                                                                      
A1JL8 SMILES           CACTVS               3.385 "CC1(C)CCN(c2cc(nc(NCCC(O)=O)n2)C(F)(F)F)c3ccccc13"                                                                                                      
A1JL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CCN(c2c1cccc2)c3cc(nc(n3)NCCC(=O)O)C(F)(F)F)C"                                                                                                      
A1JL8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCN(c2c1cccc2)c3cc(nc(n3)NCCC(=O)O)C(F)(F)F)C"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JL8 
_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-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]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 
A1JL8 "Create component" 2025-08-04 PDBE 
A1JL8 "Initial release"  2025-10-29 RCSB 
# 
