data_A1JLL
# 
_chem_comp.id                                    A1JLL 
_chem_comp.name                                  "~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]-2-iodanyl-phenyl]-1-methyl-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 I N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-28 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        628.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLL 
_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        9S48 
_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 
A1JLL C1  C1  C 0 1 N N N N N N -8.967  -19.678 -20.866 10.595  -4.165 1.358  C1  A1JLL 1  
A1JLL N1  N1  N 0 1 Y N N N N N -9.561  -18.926 -19.771 9.658   -3.088 1.032  N1  A1JLL 2  
A1JLL C2  C2  C 0 1 Y N N N N N -10.140 -17.718 -19.824 8.365   -3.038 1.389  C2  A1JLL 3  
A1JLL C3  C3  C 0 1 Y N N N N N -10.558 -17.410 -18.542 7.842   -1.864 0.884  C3  A1JLL 4  
A1JLL C4  C4  C 0 1 N N N N N N -11.242 -16.188 -18.103 6.454   -1.390 1.031  C4  A1JLL 5  
A1JLL N2  N2  N 0 1 N N N N N N -11.061 -15.108 -18.908 6.080   -0.217 0.483  N2  A1JLL 6  
A1JLL C5  C5  C 0 1 Y N N N N N -11.840 -13.935 -18.908 4.740   0.187  0.538  C5  A1JLL 7  
A1JLL C6  C6  C 0 1 Y N N N N N -13.120 -13.947 -19.467 4.183   0.893  -0.521 C6  A1JLL 8  
A1JLL I1  I1  I 0 1 N N N N N N -13.888 -15.697 -20.319 5.346   1.354  -2.201 I1  A1JLL 9  
A1JLL C7  C7  C 0 1 Y N N N N N -13.898 -12.800 -19.474 2.862   1.291  -0.465 C7  A1JLL 10 
A1JLL C8  C8  C 0 1 Y N N N N N -13.408 -11.635 -18.917 2.091   0.986  0.647  C8  A1JLL 11 
A1JLL O1  O1  O 0 1 N N N N N N -14.108 -10.458 -18.880 0.790   1.378  0.701  O1  A1JLL 12 
A1JLL C9  C9  C 0 1 N N N N N N -15.394 -10.395 -19.501 0.056   1.030  1.877  C9  A1JLL 13 
A1JLL C10 C10 C 0 1 Y N N N N N -15.762 -8.945  -19.598 -1.356  1.544  1.758  C10 A1JLL 14 
A1JLL C11 C11 C 0 1 Y N N N N N -15.807 -8.156  -18.453 -2.333  0.750  1.192  C11 A1JLL 15 
A1JLL C12 C12 C 0 1 Y N N N N N -16.134 -6.809  -18.533 -3.634  1.224  1.083  C12 A1JLL 16 
A1JLL N3  N3  N 0 1 N N N N N N -16.183 -5.968  -17.397 -4.627  0.422  0.510  N3  A1JLL 17 
A1JLL C13 C13 C 0 1 N N N N N N -16.506 -6.292  -16.130 -5.919  0.604  0.849  C13 A1JLL 18 
A1JLL C14 C14 C 0 1 N N N N N N -16.512 -5.118  -15.179 -7.000  -0.168 0.137  C14 A1JLL 19 
A1JLL S1  S1  S 0 1 N N N N N N -14.889 -4.749  -14.495 -8.615  0.294  0.812  S1  A1JLL 20 
A1JLL C15 C15 C 0 1 Y N N N N N -14.114 -3.809  -15.766 -9.661  -0.727 -0.171 C15 A1JLL 21 
A1JLL N4  N4  N 0 1 Y N N N N N -14.730 -3.700  -16.951 -9.118  -1.524 -1.081 N4  A1JLL 22 
A1JLL C16 C16 C 0 1 Y N N N N N -14.083 -2.967  -17.872 -9.875  -2.306 -1.832 C16 A1JLL 23 
A1JLL C17 C17 C 0 1 N N N N N N -14.751 -2.840  -19.209 -9.250  -3.210 -2.864 C17 A1JLL 24 
A1JLL C18 C18 C 0 1 Y N N N N N -12.870 -2.374  -17.588 -11.250 -2.286 -1.658 C18 A1JLL 25 
A1JLL C19 C19 C 0 1 Y N N N N N -12.318 -2.544  -16.335 -11.785 -1.441 -0.698 C19 A1JLL 26 
A1JLL C20 C20 C 0 1 N N N N N N -11.004 -1.938  -15.939 -13.274 -1.386 -0.475 C20 A1JLL 27 
A1JLL N5  N5  N 0 1 Y N N N N N -12.943 -3.273  -15.398 -10.972 -0.684 0.020  N5  A1JLL 28 
A1JLL O2  O2  O 0 1 N N N N N N -16.790 -7.422  -15.761 -6.211  1.389  1.726  O2  A1JLL 29 
A1JLL C21 C21 C 0 1 Y N N N N N -16.409 -6.247  -19.772 -3.947  2.496  1.544  C21 A1JLL 30 
A1JLL C22 C22 C 0 1 Y N N N N N -16.362 -7.028  -20.910 -2.965  3.285  2.110  C22 A1JLL 31 
A1JLL C23 C23 C 0 1 Y N N N N N -16.035 -8.366  -20.825 -1.672  2.808  2.221  C23 A1JLL 32 
A1JLL C24 C24 C 0 1 Y N N N N N -12.136 -11.612 -18.350 2.647   0.280  1.704  C24 A1JLL 33 
A1JLL C25 C25 C 0 1 Y N N N N N -11.360 -12.753 -18.343 3.967   -0.123 1.648  C25 A1JLL 34 
A1JLL O3  O3  O 0 1 N N N N N N -11.924 -16.152 -17.084 5.645   -2.058 1.648  O3  A1JLL 35 
A1JLL C26 C26 C 0 1 Y N N N N N -10.184 -18.518 -17.773 8.886   -1.202 0.201  C26 A1JLL 36 
A1JLL N6  N6  N 0 1 Y N N N N N -9.582  -19.427 -18.520 9.961   -1.934 0.300  N6  A1JLL 37 
A1JLL H1  H1  H 0 1 N N N N N N -8.583  -20.637 -20.487 11.082  -3.947 2.309  H1  A1JLL 38 
A1JLL H2  H2  H 0 1 N N N N N N -9.729  -19.867 -21.637 10.053  -5.108 1.436  H2  A1JLL 39 
A1JLL H3  H3  H 0 1 N N N N N N -8.140  -19.099 -21.302 11.348  -4.243 0.574  H3  A1JLL 40 
A1JLL H4  H4  H 0 1 N N N N N N -10.258 -17.101 -20.703 7.832   -3.780 1.965  H4  A1JLL 41 
A1JLL H5  H5  H 0 1 N N N N N N -10.305 -15.150 -19.561 6.740   0.347  0.049  H5  A1JLL 42 
A1JLL H6  H6  H 0 1 N N N N N N -14.884 -12.817 -19.914 2.428   1.840  -1.288 H6  A1JLL 43 
A1JLL H7  H7  H 0 1 N N N N N N -16.135 -10.933 -18.891 0.040   -0.054 1.987  H7  A1JLL 44 
A1JLL H8  H8  H 0 1 N N N N N N -15.351 -10.842 -20.505 0.533   1.477  2.749  H8  A1JLL 45 
A1JLL H9  H9  H 0 1 N N N N N N -15.585 -8.596  -17.492 -2.086  -0.239 0.834  H9  A1JLL 46 
A1JLL H10 H10 H 0 1 N N N N N N -15.947 -5.009  -17.555 -4.386  -0.265 -0.131 H10 A1JLL 47 
A1JLL H11 H11 H 0 1 N N N N N N -16.872 -4.231  -15.721 -6.972  0.064  -0.927 H11 A1JLL 48 
A1JLL H12 H12 H 0 1 N N N N N N -17.198 -5.344  -14.349 -6.839  -1.236 0.280  H12 A1JLL 49 
A1JLL H13 H13 H 0 1 N N N N N N -15.700 -3.397  -19.200 -9.177  -2.680 -3.813 H13 A1JLL 50 
A1JLL H14 H14 H 0 1 N N N N N N -14.951 -1.779  -19.420 -8.253  -3.503 -2.533 H14 A1JLL 51 
A1JLL H15 H15 H 0 1 N N N N N N -14.092 -3.251  -19.988 -9.867  -4.099 -2.990 H15 A1JLL 52 
A1JLL H16 H16 H 0 1 N N N N N N -12.360 -1.785  -18.336 -11.891 -2.915 -2.258 H16 A1JLL 53 
A1JLL H17 H17 H 0 1 N N N N N N -10.772 -2.211  -14.899 -13.556 -2.120 0.279  H17 A1JLL 54 
A1JLL H18 H18 H 0 1 N N N N N N -10.212 -2.315  -16.602 -13.554 -0.389 -0.135 H18 A1JLL 55 
A1JLL H19 H19 H 0 1 N N N N N N -11.064 -0.843  -16.026 -13.790 -1.609 -1.410 H19 A1JLL 56 
A1JLL H20 H20 H 0 1 N N N N N N -16.660 -5.199  -19.846 -4.958  2.868  1.461  H20 A1JLL 57 
A1JLL H21 H21 H 0 1 N N N N N N -16.582 -6.589  -21.872 -3.208  4.273  2.472  H21 A1JLL 58 
A1JLL H22 H22 H 0 1 N N N N N N -15.992 -8.965  -21.722 -0.905  3.427  2.664  H22 A1JLL 59 
A1JLL H23 H23 H 0 1 N N N N N N -11.756 -10.699 -17.915 2.046   0.043  2.570  H23 A1JLL 60 
A1JLL H24 H24 H 0 1 N N N N N N -10.376 -12.731 -17.898 4.398   -0.675 2.470  H24 A1JLL 61 
A1JLL H25 H25 H 0 1 N N N N N N -10.363 -18.617 -16.713 8.809   -0.254 -0.310 H25 A1JLL 62 
# 
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 
A1JLL C22 C23 DOUB Y N 1  
A1JLL C22 C21 SING Y N 2  
A1JLL C1  N1  SING N N 3  
A1JLL C23 C10 SING Y N 4  
A1JLL I1  C6  SING N N 5  
A1JLL C2  N1  SING Y N 6  
A1JLL C2  C3  DOUB Y N 7  
A1JLL C21 C12 DOUB Y N 8  
A1JLL N1  N6  SING Y N 9  
A1JLL C10 C9  SING N N 10 
A1JLL C10 C11 DOUB Y N 11 
A1JLL C9  O1  SING N N 12 
A1JLL C7  C6  DOUB Y N 13 
A1JLL C7  C8  SING Y N 14 
A1JLL C6  C5  SING Y N 15 
A1JLL C17 C16 SING N N 16 
A1JLL C8  O1  SING N N 17 
A1JLL C8  C24 DOUB Y N 18 
A1JLL C5  N2  SING N N 19 
A1JLL C5  C25 DOUB Y N 20 
A1JLL N2  C4  SING N N 21 
A1JLL C3  C4  SING N N 22 
A1JLL C3  C26 SING Y N 23 
A1JLL C12 C11 SING Y N 24 
A1JLL C12 N3  SING N N 25 
A1JLL N6  C26 DOUB Y N 26 
A1JLL C24 C25 SING Y N 27 
A1JLL C4  O3  DOUB N N 28 
A1JLL C16 C18 DOUB Y N 29 
A1JLL C16 N4  SING Y N 30 
A1JLL C18 C19 SING Y N 31 
A1JLL N3  C13 SING N N 32 
A1JLL N4  C15 DOUB Y N 33 
A1JLL C19 C20 SING N N 34 
A1JLL C19 N5  DOUB Y N 35 
A1JLL C13 O2  DOUB N N 36 
A1JLL C13 C14 SING N N 37 
A1JLL C15 N5  SING Y N 38 
A1JLL C15 S1  SING N N 39 
A1JLL C14 S1  SING N N 40 
A1JLL C1  H1  SING N N 41 
A1JLL C1  H2  SING N N 42 
A1JLL C1  H3  SING N N 43 
A1JLL C2  H4  SING N N 44 
A1JLL N2  H5  SING N N 45 
A1JLL C7  H6  SING N N 46 
A1JLL C9  H7  SING N N 47 
A1JLL C9  H8  SING N N 48 
A1JLL C11 H9  SING N N 49 
A1JLL N3  H10 SING N N 50 
A1JLL C14 H11 SING N N 51 
A1JLL C14 H12 SING N N 52 
A1JLL C17 H13 SING N N 53 
A1JLL C17 H14 SING N N 54 
A1JLL C17 H15 SING N N 55 
A1JLL C18 H16 SING N N 56 
A1JLL C20 H17 SING N N 57 
A1JLL C20 H18 SING N N 58 
A1JLL C20 H19 SING N N 59 
A1JLL C21 H20 SING N N 60 
A1JLL C22 H21 SING N N 61 
A1JLL C23 H22 SING N N 62 
A1JLL C24 H23 SING N N 63 
A1JLL C25 H24 SING N N 64 
A1JLL C26 H25 SING N N 65 
# 
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 
A1JLL InChI            InChI                1.06  "InChI=1S/C26H25IN6O3S/c1-16-9-17(2)30-26(29-16)37-15-24(34)31-20-6-4-5-18(10-20)14-36-21-7-8-23(22(27)11-21)32-25(35)19-12-28-33(3)13-19/h4-13H,14-15H2,1-3H3,(H,31,34)(H,32,35)" 
A1JLL InChIKey         InChI                1.06  MCPRFXCLTXHJHV-UHFFFAOYSA-N                                                                                                                                                        
A1JLL SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2I"                                                                                                                    
A1JLL SMILES           CACTVS               3.385 "Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2I"                                                                                                                    
A1JLL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)I)NC(=O)c4cnn(c4)C)C"                                                                                                                  
A1JLL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)I)NC(=O)c4cnn(c4)C)C"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JLL 
_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        "~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]-2-iodanyl-phenyl]-1-methyl-pyrazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JLL "Create component" 2025-07-28 PDBE 
A1JLL "Initial release"  2025-08-20 RCSB 
# 
