data_A1L7P
# 
_chem_comp.id                                    A1L7P 
_chem_comp.name                                  "6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H18 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-18 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        465.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7P 
_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        9LVR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L7P C12 C1  C 0 1 N N N N N N 49.173 13.730 -3.044  -1.509 1.224  -0.016 C12 A1L7P 1  
A1L7P C14 C2  C 0 1 N N N N N N 49.167 16.038 -1.759  -3.969 1.807  0.033  C14 A1L7P 2  
A1L7P C15 C3  C 0 1 Y N N N N N 49.779 16.549 -0.424  -5.230 0.979  0.053  C15 A1L7P 3  
A1L7P C01 C4  C 0 1 N N N N N N 48.156 11.036 -10.141 5.403  2.635  2.229  C01 A1L7P 4  
A1L7P C02 C5  C 0 1 Y N N N N N 47.650 10.711 -8.689  4.539  2.628  0.995  C02 A1L7P 5  
A1L7P C03 C6  C 0 1 Y N N N N N 48.080 11.437 -7.545  3.207  2.255  1.074  C03 A1L7P 6  
A1L7P C04 C7  C 0 1 Y N N N N N 47.618 11.145 -6.219  2.447  2.264  -0.092 C04 A1L7P 7  
A1L7P C05 C8  C 0 1 Y N N N N N 46.704 10.079 -6.077  3.047  2.644  -1.285 C05 A1L7P 8  
A1L7P N06 N1  N 0 1 Y N N N N N 46.259 9.350  -7.163  4.319  2.992  -1.316 N06 A1L7P 9  
A1L7P C07 C9  C 0 1 Y N N N N N 46.700 9.642  -8.434  5.064  3.000  -0.229 C07 A1L7P 10 
A1L7P N08 N2  N 0 1 N N N N N N 48.118 11.926 -5.128  1.095  1.895  -0.063 N08 A1L7P 11 
A1L7P C09 C10 C 0 1 N N N N N N 47.628 13.336 -4.913  0.140  2.813  -0.305 C09 A1L7P 12 
A1L7P O10 O1  O 0 1 N N N N N N 46.742 13.782 -5.614  0.454  3.964  -0.549 O10 A1L7P 13 
A1L7P N11 N3  N 0 1 N N N N N N 48.218 14.122 -3.856  -1.153 2.468  -0.279 N11 A1L7P 14 
A1L7P N13 N4  N 0 1 N N N N N N 49.652 14.615 -2.015  -2.830 0.884  0.007  N13 A1L7P 15 
A1L7P C16 C11 C 0 1 Y N N N N N 49.589 17.749 0.320   -6.563 1.349  0.079  C16 A1L7P 16 
A1L7P C17 C12 C 0 1 Y N N N N N 50.274 17.958 1.549   -7.550 0.383  0.093  C17 A1L7P 17 
A1L7P C18 C13 C 0 1 Y N N N N N 51.149 16.958 2.018   -7.206 -0.956 0.081  C18 A1L7P 18 
A1L7P C19 C14 C 0 1 Y N N N N N 51.330 15.784 1.260   -5.875 -1.326 0.055  C19 A1L7P 19 
A1L7P C20 C15 C 0 1 Y N N N N N 50.652 15.570 0.058   -4.885 -0.358 0.041  C20 A1L7P 20 
A1L7P C21 C16 C 0 1 N N N N N N 50.710 14.389 -0.961  -3.382 -0.474 0.012  C21 A1L7P 21 
A1L7P N22 N5  N 0 1 N N N N N N 49.702 12.311 -3.199  -0.554 0.274  0.228  N22 A1L7P 22 
A1L7P C23 C17 C 0 1 N N N N N N 50.854 11.743 -2.490  -0.946 -1.108 0.514  C23 A1L7P 23 
A1L7P C24 C18 C 0 1 Y N N N N N 50.916 10.958 -1.275  0.207  -2.030 0.210  C24 A1L7P 24 
A1L7P C25 C19 C 0 1 Y N N N N N 52.227 10.733 -0.785  0.659  -2.912 1.175  C25 A1L7P 25 
A1L7P C26 C20 C 0 1 Y N N N N N 52.435 9.996  0.363   1.717  -3.760 0.897  C26 A1L7P 26 
A1L7P F27 F1  F 0 1 N N N N N N 53.655 9.797  0.828   2.158  -4.621 1.840  F27 A1L7P 27 
A1L7P C28 C21 C 0 1 Y N N N N N 51.304 9.443  1.041   2.324  -3.725 -0.349 C28 A1L7P 28 
A1L7P F29 F2  F 0 1 N N N N N N 51.458 8.751  2.121   3.356  -4.552 -0.621 F29 A1L7P 29 
A1L7P C30 C22 C 0 1 Y N N N N N 49.994 9.673  0.521   1.869  -2.840 -1.314 C30 A1L7P 30 
A1L7P F31 F3  F 0 1 N N N N N N 48.973 9.163  1.157   2.458  -2.805 -2.529 F31 A1L7P 31 
A1L7P C32 C23 C 0 1 Y N N N N N 49.811 10.439 -0.648  0.807  -1.998 -1.034 C32 A1L7P 32 
A1L7P C33 C24 C 0 1 N N N N N N 49.195 11.448 -4.300  0.750  0.618  0.203  C33 A1L7P 33 
A1L7P O34 O2  O 0 1 N N N N N N 49.661 10.311 -4.453  1.607  -0.215 0.422  O34 A1L7P 34 
A1L7P H1  H1  H 0 1 N N N N N N 49.486 16.691 -2.585  -3.955 2.436  -0.857 H1  A1L7P 35 
A1L7P H2  H2  H 0 1 N N N N N N 47.489 11.777 -10.605 5.345  3.612  2.708  H2  A1L7P 36 
A1L7P H3  H3  H 0 1 N N N N N N 49.177 11.442 -10.091 5.054  1.869  2.922  H3  A1L7P 37 
A1L7P H4  H4  H 0 1 N N N N N N 48.157 10.116 -10.744 6.437  2.428  1.950  H4  A1L7P 38 
A1L7P H5  H5  H 0 1 N N N N N N 48.785 12.244 -7.680  2.769  1.965  2.018  H5  A1L7P 39 
A1L7P H6  H6  H 0 1 N N N N N N 46.342 9.826  -5.091  2.467  2.655  -2.196 H6  A1L7P 40 
A1L7P H7  H7  H 0 1 N N N N N N 46.329 9.060  -9.265  6.101  3.296  -0.296 H7  A1L7P 41 
A1L7P H8  H8  H 0 1 N N N N N N 48.918 18.508 -0.053  -6.832 2.395  0.089  H8  A1L7P 42 
A1L7P H9  H9  H 0 1 N N N N N N 50.126 18.867 2.113   -8.590 0.673  0.114  H9  A1L7P 43 
A1L7P H10 H10 H 0 1 N N N N N N 51.677 17.090 2.951   -7.977 -1.712 0.092  H10 A1L7P 44 
A1L7P H11 H11 H 0 1 N N N N N N 52.013 15.028 1.619   -5.606 -2.372 0.045  H11 A1L7P 45 
A1L7P H12 H12 H 0 1 N N N N N N 50.518 13.439 -0.440  -3.070 -1.003 -0.888 H12 A1L7P 46 
A1L7P H13 H13 H 0 1 N N N N N N 51.343 11.107 -3.243  -1.216 -1.199 1.566  H13 A1L7P 47 
A1L7P H14 H14 H 0 1 N N N N N N 51.491 12.614 -2.277  -1.801 -1.379 -0.105 H14 A1L7P 48 
A1L7P H15 H15 H 0 1 N N N N N N 53.073 11.143 -1.316  0.186  -2.938 2.145  H15 A1L7P 49 
A1L7P H16 H16 H 0 1 N N N N N N 48.821 10.614 -1.042  0.450  -1.311 -1.788 H16 A1L7P 50 
A1L7P H17 H17 H 0 1 N N N N N N 48.069 16.046 -1.689  -3.922 2.430  0.926  H17 A1L7P 51 
A1L7P H18 H18 H 0 1 N N N N N N 51.703 14.354 -1.433  -3.036 -1.011 0.896  H18 A1L7P 52 
# 
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 
A1L7P C01 C02 SING N N 1  
A1L7P C02 C07 SING Y N 2  
A1L7P C02 C03 DOUB Y N 3  
A1L7P C07 N06 DOUB Y N 4  
A1L7P C03 C04 SING Y N 5  
A1L7P N06 C05 SING Y N 6  
A1L7P C04 C05 DOUB Y N 7  
A1L7P C04 N08 SING N N 8  
A1L7P O10 C09 DOUB N N 9  
A1L7P N08 C09 SING N N 10 
A1L7P N08 C33 SING N N 11 
A1L7P C09 N11 SING N N 12 
A1L7P O34 C33 DOUB N N 13 
A1L7P C33 N22 SING N N 14 
A1L7P N11 C12 DOUB N N 15 
A1L7P N22 C12 SING N N 16 
A1L7P N22 C23 SING N N 17 
A1L7P C12 N13 SING N N 18 
A1L7P C23 C24 SING N N 19 
A1L7P N13 C14 SING N N 20 
A1L7P N13 C21 SING N N 21 
A1L7P C14 C15 SING N N 22 
A1L7P C24 C25 SING Y N 23 
A1L7P C24 C32 DOUB Y N 24 
A1L7P C21 C20 SING N N 25 
A1L7P C25 C26 DOUB Y N 26 
A1L7P C32 C30 SING Y N 27 
A1L7P C15 C20 SING Y N 28 
A1L7P C15 C16 DOUB Y N 29 
A1L7P C20 C19 DOUB Y N 30 
A1L7P C16 C17 SING Y N 31 
A1L7P C26 F27 SING N N 32 
A1L7P C26 C28 SING Y N 33 
A1L7P C30 C28 DOUB Y N 34 
A1L7P C30 F31 SING N N 35 
A1L7P C28 F29 SING N N 36 
A1L7P C19 C18 SING Y N 37 
A1L7P C17 C18 DOUB Y N 38 
A1L7P C14 H1  SING N N 39 
A1L7P C01 H2  SING N N 40 
A1L7P C01 H3  SING N N 41 
A1L7P C01 H4  SING N N 42 
A1L7P C03 H5  SING N N 43 
A1L7P C05 H6  SING N N 44 
A1L7P C07 H7  SING N N 45 
A1L7P C16 H8  SING N N 46 
A1L7P C17 H9  SING N N 47 
A1L7P C18 H10 SING N N 48 
A1L7P C19 H11 SING N N 49 
A1L7P C21 H12 SING N N 50 
A1L7P C23 H13 SING N N 51 
A1L7P C23 H14 SING N N 52 
A1L7P C25 H15 SING N N 53 
A1L7P C32 H16 SING N N 54 
A1L7P C14 H17 SING N N 55 
A1L7P C21 H18 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 
A1L7P InChI            InChI                1.06  "InChI=1S/C24H18F3N5O2/c1-14-6-18(10-28-9-14)32-23(33)29-22(30-12-16-4-2-3-5-17(16)13-30)31(24(32)34)11-15-7-19(25)21(27)20(26)8-15/h2-10H,11-13H2,1H3" 
A1L7P InChIKey         InChI                1.06  OSHILUBZOLSXOR-UHFFFAOYSA-N                                                                                                                             
A1L7P SMILES_CANONICAL CACTVS               3.385 "Cc1cncc(c1)N2C(=O)N=C(N3Cc4ccccc4C3)N(Cc5cc(F)c(F)c(F)c5)C2=O"                                                                                         
A1L7P SMILES           CACTVS               3.385 "Cc1cncc(c1)N2C(=O)N=C(N3Cc4ccccc4C3)N(Cc5cc(F)c(F)c(F)c5)C2=O"                                                                                         
A1L7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)N2C(=O)N=C(N(C2=O)Cc3cc(c(c(c3)F)F)F)N4Cc5ccccc5C4"                                                                                         
A1L7P SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)N2C(=O)N=C(N(C2=O)Cc3cc(c(c(c3)F)F)F)N4Cc5ccccc5C4"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1L7P 
_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        "6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7P "Create component" 2025-02-18 PDBJ 
A1L7P "Initial release"  2025-05-14 RCSB 
# 
