data_A1L7Q
# 
_chem_comp.id                                    A1L7Q 
_chem_comp.name                                  "1-(2-azanylideneethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-5-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H22 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                     2025-02-19 
_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                        505.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7Q 
_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        9LVT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1L7Q C1  C1  C 0 1 N N N N N N 32.633 -13.522 26.382 6.564  -1.420 -0.864 C1  A1L7Q 1  
A1L7Q C2  C2  C 0 1 Y N N N N N 33.450 -13.917 25.182 5.856  -0.214 -0.303 C2  A1L7Q 2  
A1L7Q C3  C3  C 0 1 Y N N N N N 34.234 -15.057 25.191 4.472  -0.163 -0.277 C3  A1L7Q 3  
A1L7Q C4  C4  C 0 1 Y N N N N N 34.992 -15.389 24.086 3.862  0.972  0.251  C4  A1L7Q 4  
A1L7Q C5  C5  C 0 1 Y N N N N N 34.940 -14.586 22.964 4.657  2.005  0.728  C5  A1L7Q 5  
A1L7Q C6  C6  C 0 1 Y N N N N N 33.470 -13.172 24.016 6.580  0.853  0.196  C6  A1L7Q 6  
A1L7Q N1  N1  N 0 1 Y N N N N N 34.209 -13.477 22.936 5.971  1.916  0.684  N1  A1L7Q 7  
A1L7Q N2  N2  N 0 1 N N N N N N 35.732 -16.623 24.107 2.464  1.070  0.299  N2  A1L7Q 8  
A1L7Q N3  N3  N 0 1 N N N N N N 35.720 -18.957 23.592 0.501  2.173  -0.346 N3  A1L7Q 9  
A1L7Q O1  O1  O 0 1 N N N N N N 33.948 -17.664 23.170 2.499  2.848  -1.019 O1  A1L7Q 10 
A1L7Q C7  C7  C 0 1 N N N N N N 35.073 -17.739 23.607 1.841  2.054  -0.375 C7  A1L7Q 11 
A1L7Q C8  C8  C 0 1 N N N N N N 35.007 -20.038 22.892 -0.150 3.254  -1.089 C8  A1L7Q 12 
A1L7Q C9  C9  C 0 1 N N N N N N 34.936 -19.572 21.425 -0.326 2.841  -2.527 C9  A1L7Q 13 
A1L7Q C10 C10 C 0 1 N N N N N N 36.995 -19.094 24.094 -0.259 1.285  0.376  C10 A1L7Q 14 
A1L7Q C11 C11 C 0 1 N N N N N N 36.978 -21.437 24.940 -2.428 2.007  1.474  C11 A1L7Q 15 
A1L7Q C12 C12 C 0 1 Y N N N N N 37.853 -22.590 24.584 -3.877 1.918  1.068  C12 A1L7Q 16 
A1L7Q C13 C13 C 0 1 Y N N N N N 38.967 -22.160 23.878 -3.957 1.306  -0.168 C13 A1L7Q 17 
A1L7Q C14 C14 C 0 1 N N N N N N 38.917 -20.688 23.640 -2.564 0.964  -0.633 C14 A1L7Q 18 
A1L7Q C15 C15 C 0 1 Y N N N N N 39.922 -23.066 23.439 -5.192 1.107  -0.761 C15 A1L7Q 19 
A1L7Q O2  O2  O 0 1 N N N N N N 37.527 -15.627 25.001 2.327  -0.717 1.619  O2  A1L7Q 20 
A1L7Q N4  N4  N 0 1 N N N N N N 33.917 -19.885 20.630 -1.492 2.832  -3.053 N4  A1L7Q 21 
A1L7Q N5  N5  N 0 1 N N N N N N 37.597 -20.345 24.157 -1.625 1.408  0.404  N5  A1L7Q 22 
A1L7Q C16 C16 C 0 1 Y N N N N N 39.733 -24.408 23.741 -6.344 1.520  -0.120 C16 A1L7Q 23 
A1L7Q C17 C17 C 0 1 Y N N N N N 38.629 -24.832 24.448 -6.264 2.132  1.117  C17 A1L7Q 24 
A1L7Q C18 C18 C 0 1 Y N N N N N 37.673 -23.933 24.890 -5.032 2.331  1.710  C18 A1L7Q 25 
A1L7Q C19 C19 C 0 1 N N N N N N 37.658 -17.969 24.626 0.357  0.275  1.062  C19 A1L7Q 26 
A1L7Q C20 C20 C 0 1 N N N N N N 39.001 -18.088 25.309 -0.454 -0.712 1.861  C20 A1L7Q 27 
A1L7Q C21 C21 C 0 1 Y N N N N N 40.305 -17.893 24.596 -0.728 -1.933 1.021  C21 A1L7Q 28 
A1L7Q C22 C22 C 0 1 Y N N N N N 40.434 -17.583 23.251 -1.946 -2.072 0.382  C22 A1L7Q 29 
A1L7Q C23 C23 C 0 1 Y N N N N N 41.694 -17.426 22.732 -2.200 -3.192 -0.390 C23 A1L7Q 30 
A1L7Q F1  F1  F 0 1 N N N N N N 41.884 -17.130 21.433 -3.390 -3.328 -1.014 F1  A1L7Q 31 
A1L7Q C24 C24 C 0 1 Y N N N N N 42.820 -17.552 23.507 -1.232 -4.176 -0.522 C24 A1L7Q 32 
A1L7Q F2  F2  F 0 1 N N N N N N 44.051 -17.386 22.973 -1.478 -5.270 -1.275 F2  A1L7Q 33 
A1L7Q C25 C25 C 0 1 Y N N N N N 42.669 -17.866 24.833 -0.012 -4.034 0.120  C25 A1L7Q 34 
A1L7Q F3  F3  F 0 1 N N N N N N 43.775 -18.021 25.598 0.934  -4.991 -0.008 F3  A1L7Q 35 
A1L7Q C26 C26 C 0 1 Y N N N N N 41.430 -18.043 25.384 0.240  -2.910 0.887  C26 A1L7Q 36 
A1L7Q C27 C27 C 0 1 N N N N N N 37.012 -16.683 24.620 1.756  0.175  1.015  C27 A1L7Q 37 
A1L7Q H1  H1  H 0 1 N N N N N N 31.634 -13.976 26.312 6.733  -1.279 -1.931 H1  A1L7Q 38 
A1L7Q H2  H2  H 0 1 N N N N N N 33.132 -13.874 27.297 7.522  -1.547 -0.358 H2  A1L7Q 39 
A1L7Q H3  H3  H 0 1 N N N N N N 32.536 -12.427 26.415 5.950  -2.307 -0.707 H3  A1L7Q 40 
A1L7Q H4  H4  H 0 1 N N N N N N 34.253 -15.690 26.066 3.881  -0.984 -0.656 H4  A1L7Q 41 
A1L7Q H5  H5  H 0 1 N N N N N N 35.507 -14.866 22.088 4.194  2.890  1.138  H5  A1L7Q 42 
A1L7Q H6  H6  H 0 1 N N N N N N 32.851 -12.288 23.971 7.660  0.819  0.178  H6  A1L7Q 43 
A1L7Q H7  H7  H 0 1 N N N N N N 33.997 -20.169 23.307 -1.126 3.461  -0.649 H7  A1L7Q 44 
A1L7Q H8  H8  H 0 1 N N N N N N 35.562 -20.984 22.972 0.467  4.151  -1.041 H8  A1L7Q 45 
A1L7Q H9  H9  H 0 1 N N N N N N 35.741 -18.971 21.029 0.533  2.551  -3.115 H9  A1L7Q 46 
A1L7Q H10 H10 H 0 1 N N N N N N 37.010 -21.226 26.019 -2.145 3.052  1.607  H10 A1L7Q 47 
A1L7Q H11 H11 H 0 1 N N N N N N 35.937 -21.612 24.632 -2.271 1.461  2.405  H11 A1L7Q 48 
A1L7Q H12 H12 H 0 1 N N N N N N 39.712 -20.166 24.193 -2.476 -0.114 -0.773 H12 A1L7Q 49 
A1L7Q H13 H13 H 0 1 N N N N N N 39.001 -20.453 22.569 -2.351 1.478  -1.570 H13 A1L7Q 50 
A1L7Q H14 H14 H 0 1 N N N N N N 40.786 -22.737 22.880 -5.254 0.629  -1.728 H14 A1L7Q 51 
A1L7Q H15 H15 H 0 1 N N N N N N 34.027 -19.504 19.712 -1.605 2.566  -3.979 H15 A1L7Q 52 
A1L7Q H16 H16 H 0 1 N N N N N N 40.465 -25.133 23.416 -7.306 1.364  -0.584 H16 A1L7Q 53 
A1L7Q H17 H17 H 0 1 N N N N N N 38.507 -25.884 24.661 -7.164 2.455  1.619  H17 A1L7Q 54 
A1L7Q H18 H18 H 0 1 N N N N N N 36.815 -24.265 25.455 -4.970 2.810  2.676  H18 A1L7Q 55 
A1L7Q H19 H19 H 0 1 N N N N N N 39.036 -19.103 25.731 0.102  -1.001 2.752  H19 A1L7Q 56 
A1L7Q H20 H20 H 0 1 N N N N N N 38.991 -17.352 26.126 -1.398 -0.253 2.154  H20 A1L7Q 57 
A1L7Q H21 H21 H 0 1 N N N N N N 39.561 -17.468 22.625 -2.700 -1.305 0.485  H21 A1L7Q 58 
A1L7Q H22 H22 H 0 1 N N N N N N 41.331 -18.298 26.429 1.193  -2.797 1.383  H22 A1L7Q 59 
# 
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 
A1L7Q N4  C9  DOUB N N 1  
A1L7Q C9  C8  SING N N 2  
A1L7Q F1  C23 SING N N 3  
A1L7Q C23 C22 SING Y N 4  
A1L7Q C23 C24 DOUB Y N 5  
A1L7Q C8  N3  SING N N 6  
A1L7Q N1  C5  SING Y N 7  
A1L7Q N1  C6  DOUB Y N 8  
A1L7Q C5  C4  DOUB Y N 9  
A1L7Q F2  C24 SING N N 10 
A1L7Q O1  C7  DOUB N N 11 
A1L7Q C22 C21 DOUB Y N 12 
A1L7Q C15 C16 DOUB Y N 13 
A1L7Q C15 C13 SING Y N 14 
A1L7Q C24 C25 SING Y N 15 
A1L7Q N3  C7  SING N N 16 
A1L7Q N3  C10 SING N N 17 
A1L7Q C7  N2  SING N N 18 
A1L7Q C14 C13 SING N N 19 
A1L7Q C14 N5  SING N N 20 
A1L7Q C16 C17 SING Y N 21 
A1L7Q C13 C12 DOUB Y N 22 
A1L7Q C6  C2  SING Y N 23 
A1L7Q C4  N2  SING N N 24 
A1L7Q C4  C3  SING Y N 25 
A1L7Q C10 N5  SING N N 26 
A1L7Q C10 C19 DOUB N N 27 
A1L7Q N2  C27 SING N N 28 
A1L7Q N5  C11 SING N N 29 
A1L7Q C17 C18 DOUB Y N 30 
A1L7Q C12 C18 SING Y N 31 
A1L7Q C12 C11 SING N N 32 
A1L7Q C21 C20 SING N N 33 
A1L7Q C21 C26 SING Y N 34 
A1L7Q C27 C19 SING N N 35 
A1L7Q C27 O2  DOUB N N 36 
A1L7Q C19 C20 SING N N 37 
A1L7Q C25 C26 DOUB Y N 38 
A1L7Q C25 F3  SING N N 39 
A1L7Q C2  C3  DOUB Y N 40 
A1L7Q C2  C1  SING N N 41 
A1L7Q C1  H1  SING N N 42 
A1L7Q C1  H2  SING N N 43 
A1L7Q C1  H3  SING N N 44 
A1L7Q C3  H4  SING N N 45 
A1L7Q C5  H5  SING N N 46 
A1L7Q C6  H6  SING N N 47 
A1L7Q C8  H7  SING N N 48 
A1L7Q C8  H8  SING N N 49 
A1L7Q C9  H9  SING N N 50 
A1L7Q C11 H10 SING N N 51 
A1L7Q C11 H11 SING N N 52 
A1L7Q C14 H12 SING N N 53 
A1L7Q C14 H13 SING N N 54 
A1L7Q C15 H14 SING N N 55 
A1L7Q N4  H15 SING N N 56 
A1L7Q C16 H16 SING N N 57 
A1L7Q C17 H17 SING N N 58 
A1L7Q C18 H18 SING N N 59 
A1L7Q C20 H19 SING N N 60 
A1L7Q C20 H20 SING N N 61 
A1L7Q C22 H21 SING N N 62 
A1L7Q C26 H22 SING N N 63 
# 
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 
A1L7Q InChI            InChI                1.06  "InChI=1S/C27H22F3N5O2/c1-16-8-20(13-32-12-16)35-26(36)21(9-17-10-22(28)24(30)23(29)11-17)25(34(7-6-31)27(35)37)33-14-18-4-2-3-5-19(18)15-33/h2-6,8,10-13,31H,7,9,14-15H2,1H3/b31-6-" 
A1L7Q InChIKey         InChI                1.06  XJHRRUKAUCQCNU-SVRKQYBGSA-N                                                                                                                                                           
A1L7Q SMILES_CANONICAL CACTVS               3.385 "Cc1cncc(c1)N2C(=O)N(CC=N)C(=C(Cc3cc(F)c(F)c(F)c3)C2=O)N4Cc5ccccc5C4"                                                                                                                 
A1L7Q SMILES           CACTVS               3.385 "Cc1cncc(c1)N2C(=O)N(CC=N)C(=C(Cc3cc(F)c(F)c(F)c3)C2=O)N4Cc5ccccc5C4"                                                                                                                 
A1L7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\CN1C(=C(C(=O)N(C1=O)c2cc(cnc2)C)Cc3cc(c(c(c3)F)F)F)N4Cc5ccccc5C4"                                                                                                            
A1L7Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)N2C(=O)C(=C(N(C2=O)CC=N)N3Cc4ccccc4C3)Cc5cc(c(c(c5)F)F)F"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L7Q 
_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        "1-(2-azanylideneethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-5-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-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 
A1L7Q "Create component" 2025-02-19 PDBJ 
A1L7Q "Modify PCM"       2025-02-19 PDBJ 
A1L7Q "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L7Q 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C9 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
