data_A1EGN
# 
_chem_comp.id                                    A1EGN 
_chem_comp.name                                  "(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-[(3~{S})-oxolan-3-yl]oxypyridin-3-yl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazinane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H21 Cl F3 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        599.948 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGN 
_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        9KR5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EGN N1  N1  N  0 1 N N N N N N 11.423 16.377 19.574 0.838  1.083  -0.811 N1  A1EGN 1  
A1EGN N3  N2  N  0 1 N N N N N N 10.348 14.310 18.728 -1.319 0.558  -1.543 N3  A1EGN 2  
A1EGN C4  C1  C  0 1 Y N N N N N 8.477  15.844 22.661 -0.714 -4.150 -0.252 C4  A1EGN 3  
A1EGN C5  C2  C  0 1 Y N N N N N 7.400  16.303 23.306 -0.962 -4.845 0.919  C5  A1EGN 4  
A1EGN C6  C3  C  0 1 Y N N N N N 6.955  15.650 24.563 -0.113 -4.697 2.005  C6  A1EGN 5  
A1EGN C7  C4  C  0 1 Y N N N N N 7.603  14.606 25.068 0.981  -3.854 1.918  C7  A1EGN 6  
A1EGN C8  C5  C  0 1 Y N N N N N 8.825  14.107 24.348 1.227  -3.159 0.746  C8  A1EGN 7  
A1EGN C10 C6  C  0 1 Y N N N N N 9.920  13.506 17.609 -2.625 0.970  -1.844 C10 A1EGN 8  
A1EGN C13 C7  C  0 1 Y N N N N N 9.139  11.951 15.494 -5.147 1.756  -2.515 C13 A1EGN 9  
A1EGN C15 C8  C  0 1 N N S N N N 12.591 11.013 15.561 -5.134 2.335  1.105  C15 A1EGN 10 
A1EGN C17 C9  C  0 1 N N N N N N 13.135 8.784  16.135 -6.559 2.503  3.073  C17 A1EGN 11 
A1EGN C20 C10 C  0 1 Y N N N N N 12.549 17.807 21.791 3.365  0.299  -0.297 C20 A1EGN 12 
A1EGN C21 C11 C  0 1 Y N N N N N 11.841 19.016 21.366 4.598  0.368  -0.976 C21 A1EGN 13 
A1EGN C22 C12 C  0 1 Y N N N N N 12.530 20.176 21.082 5.553  1.262  -0.628 C22 A1EGN 14 
A1EGN C24 C13 C  0 1 Y N N N N N 14.582 19.158 21.581 4.041  2.097  1.156  C24 A1EGN 15 
A1EGN C26 C14 C  0 1 Y N N N N N 15.739 19.519 21.573 4.092  3.071  2.136  C26 A1EGN 16 
A1EGN C1  C15 C  0 1 N N N N N N 11.224 15.857 20.907 1.209  -0.236 -0.973 C1  A1EGN 17 
A1EGN C11 C16 C  0 1 Y N N N N N 10.807 12.732 17.035 -3.480 1.396  -0.833 C11 A1EGN 18 
A1EGN C12 C17 C  0 1 Y N N N N N 10.375 11.902 15.874 -4.765 1.796  -1.181 C12 A1EGN 19 
A1EGN C14 C18 C  0 1 Y N N N N N 8.527  13.561 17.136 -3.080 0.965  -3.156 C14 A1EGN 20 
A1EGN C16 C19 C  0 1 N N N N N N 13.313 10.340 14.389 -5.307 1.003  1.868  C16 A1EGN 21 
A1EGN C18 C20 C  0 1 N N N N N N 12.827 10.166 16.755 -5.977 3.344  1.916  C18 A1EGN 22 
A1EGN C19 C21 C  0 1 N N N N N N 10.989 15.562 18.458 -0.423 1.460  -1.100 C19 A1EGN 23 
A1EGN C2  C22 C  0 1 N N N N N N 10.449 14.103 22.537 0.647  -2.552 -1.614 C2  A1EGN 24 
A1EGN C23 C23 C  0 1 Y N N N N N 13.815 20.253 21.169 5.324  2.158  0.440  C23 A1EGN 25 
A1EGN C25 C24 C  0 1 Y N N N N N 14.013 17.943 21.892 3.080  1.146  0.754  C25 A1EGN 26 
A1EGN C27 C25 C  0 1 N N N N N N 17.233 21.254 21.167 5.733  4.778  2.909  C27 A1EGN 27 
A1EGN C3  C26 C  0 1 Y N N N N N 9.216  14.656 23.243 0.379  -3.308 -0.339 C3  A1EGN 28 
A1EGN C9  C27 C  0 1 N N N N N N 10.145 13.804 20.078 -0.972 -0.730 -1.719 C9  A1EGN 29 
A1EGN F1  F1  F  0 1 N N N N N N 9.520  13.049 24.828 2.295  -2.336 0.660  F1  A1EGN 30 
A1EGN F2  F2  F  0 1 N N N N N N 5.847  16.162 25.175 -0.354 -5.375 3.148  F2  A1EGN 31 
A1EGN F3  F3  F  0 1 N N N N N N 6.668  17.367 22.850 -2.030 -5.668 1.003  F3  A1EGN 32 
A1EGN N2  N3  N  0 1 N N N N N N 10.601 14.592 21.193 0.278  -1.145 -1.434 N2  A1EGN 33 
A1EGN N4  N4  N  0 1 Y N N N N N 8.157  12.804 16.133 -4.306 1.352  -3.446 N4  A1EGN 34 
A1EGN N5  N5  N  0 1 N N N N N N 11.854 16.576 22.120 2.429  -0.622 -0.692 N5  A1EGN 35 
A1EGN N6  N6  N  0 1 Y N N N N N 15.890 20.678 21.243 5.283  3.683  2.046  N6  A1EGN 36 
A1EGN N7  N7  N  0 1 Y N N N N N 14.813 21.448 20.898 6.031  3.119  1.007  N7  A1EGN 37 
A1EGN O1  O1  O  0 1 N N N N N N 9.613  12.744 20.288 -1.792 -1.525 -2.135 O1  A1EGN 38 
A1EGN O2  O2  O  0 1 N N N N N N 11.223 11.028 15.223 -5.636 2.220  -0.228 O2  A1EGN 39 
A1EGN O3  O3  O  0 1 N N N N N N 13.129 8.951  14.695 -5.648 1.392  3.217  O3  A1EGN 40 
A1EGN O4  O4  O  0 1 N N N N N N 11.115 15.971 17.351 -0.754 2.621  -0.960 O4  A1EGN 41 
A1EGN CL1 CL1 CL 0 0 N N N N N N 10.110 18.989 21.208 4.901  -0.724 -2.292 CL1 A1EGN 42 
A1EGN H1  H1  H  0 1 N N N N N N 11.847 17.271 19.427 1.480  1.735  -0.488 H1  A1EGN 43 
A1EGN H4  H2  H  0 1 N N N N N N 8.813  16.309 21.746 -1.372 -4.269 -1.100 H4  A1EGN 44 
A1EGN H5  H3  H  0 1 N N N N N N 7.260  14.127 25.974 1.642  -3.738 2.763  H5  A1EGN 45 
A1EGN H7  H4  H  0 1 N N N N N N 8.826  11.331 14.667 -6.143 2.065  -2.793 H7  A1EGN 46 
A1EGN H9  H5  H  0 1 N N N N N N 12.987 12.027 15.717 -4.086 2.634  1.093  H9  A1EGN 47 
A1EGN H12 H6  H  0 1 N N N N N N 12.366 8.057  16.434 -6.589 3.090  3.991  H12 A1EGN 48 
A1EGN H13 H7  H  0 1 N N N N N N 14.122 8.432  16.470 -7.557 2.147  2.818  H13 A1EGN 49 
A1EGN H16 H8  H  0 1 N N N N N N 11.975 21.050 20.776 6.489  1.291  -1.167 H16 A1EGN 50 
A1EGN H18 H9  H  0 1 N N N N N N 16.561 18.869 21.835 3.312  3.300  2.847  H18 A1EGN 51 
A1EGN H6  H11 H  0 1 N N N N N N 11.825 12.696 17.393 -3.154 1.415  0.196  H6  A1EGN 52 
A1EGN H8  H12 H  0 1 N N N N N N 7.816  14.220 17.612 -2.422 0.640  -3.948 H8  A1EGN 53 
A1EGN H10 H13 H  0 1 N N N N N N 14.380 10.608 14.367 -6.113 0.415  1.428  H10 A1EGN 54 
A1EGN H11 H14 H  0 1 N N N N N N 12.849 10.604 13.427 -4.376 0.437  1.860  H11 A1EGN 55 
A1EGN H14 H15 H  0 1 N N N N N N 13.680 10.537 17.342 -5.346 4.143  2.304  H14 A1EGN 56 
A1EGN H15 H16 H  0 1 N N N N N N 11.933 10.124 17.394 -6.778 3.754  1.301  H15 A1EGN 57 
A1EGN H3  H17 H  0 1 N N N N N N 10.370 13.006 22.503 1.707  -2.621 -1.861 H3  A1EGN 58 
A1EGN H2  H18 H  0 1 N N N N N N 11.340 14.388 23.115 0.057  -2.982 -2.423 H2  A1EGN 59 
A1EGN H17 H19 H  0 1 N N N N N N 14.625 17.109 22.203 2.128  1.084  1.262  H17 A1EGN 60 
A1EGN H21 H20 H  0 1 N N N N N N 17.167 22.295 20.818 6.245  4.367  3.780  H21 A1EGN 61 
A1EGN H20 H21 H  0 1 N N N N N N 17.699 21.230 22.163 6.418  5.420  2.355  H20 A1EGN 62 
A1EGN H19 H22 H  0 1 N N N N N N 17.843 20.670 20.463 4.872  5.361  3.235  H19 A1EGN 63 
# 
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 
A1EGN C16 O3  SING N N 1  
A1EGN C16 C15 SING N N 2  
A1EGN O3  C17 SING N N 3  
A1EGN O2  C15 SING N N 4  
A1EGN O2  C12 SING N N 5  
A1EGN C13 C12 DOUB Y N 6  
A1EGN C13 N4  SING Y N 7  
A1EGN C15 C18 SING N N 8  
A1EGN C12 C11 SING Y N 9  
A1EGN N4  C14 DOUB Y N 10 
A1EGN C17 C18 SING N N 11 
A1EGN C11 C10 DOUB Y N 12 
A1EGN C14 C10 SING Y N 13 
A1EGN O4  C19 DOUB N N 14 
A1EGN C10 N3  SING N N 15 
A1EGN C19 N3  SING N N 16 
A1EGN C19 N1  SING N N 17 
A1EGN N3  C9  SING N N 18 
A1EGN N1  C1  SING N N 19 
A1EGN C9  O1  DOUB N N 20 
A1EGN C9  N2  SING N N 21 
A1EGN N7  C23 DOUB Y N 22 
A1EGN N7  N6  SING Y N 23 
A1EGN C1  N2  SING N N 24 
A1EGN C1  N5  DOUB N N 25 
A1EGN C22 C23 SING Y N 26 
A1EGN C22 C21 DOUB Y N 27 
A1EGN C27 N6  SING N N 28 
A1EGN C23 C24 SING Y N 29 
A1EGN N2  C2  SING N N 30 
A1EGN CL1 C21 SING N N 31 
A1EGN N6  C26 SING Y N 32 
A1EGN C21 C20 SING Y N 33 
A1EGN C26 C24 DOUB Y N 34 
A1EGN C24 C25 SING Y N 35 
A1EGN C20 C25 DOUB Y N 36 
A1EGN C20 N5  SING N N 37 
A1EGN C2  C3  SING N N 38 
A1EGN C4  C3  DOUB Y N 39 
A1EGN C4  C5  SING Y N 40 
A1EGN F3  C5  SING N N 41 
A1EGN C3  C8  SING Y N 42 
A1EGN C5  C6  DOUB Y N 43 
A1EGN C8  F1  SING N N 44 
A1EGN C8  C7  DOUB Y N 45 
A1EGN C6  C7  SING Y N 46 
A1EGN C6  F2  SING N N 47 
A1EGN N1  H1  SING N N 48 
A1EGN C4  H4  SING N N 49 
A1EGN C7  H5  SING N N 50 
A1EGN C13 H7  SING N N 51 
A1EGN C15 H9  SING N N 52 
A1EGN C17 H12 SING N N 53 
A1EGN C17 H13 SING N N 54 
A1EGN C22 H16 SING N N 55 
A1EGN C26 H18 SING N N 56 
A1EGN C11 H6  SING N N 57 
A1EGN C14 H8  SING N N 58 
A1EGN C16 H10 SING N N 59 
A1EGN C16 H11 SING N N 60 
A1EGN C18 H14 SING N N 61 
A1EGN C18 H15 SING N N 62 
A1EGN C2  H3  SING N N 63 
A1EGN C2  H2  SING N N 64 
A1EGN C25 H17 SING N N 65 
A1EGN C27 H21 SING N N 66 
A1EGN C27 H20 SING N N 67 
A1EGN C27 H19 SING N N 68 
# 
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 
A1EGN InChI            InChI                1.06  "InChI=1S/C27H21ClF3N7O4/c1-36-11-15-5-24(19(28)7-23(15)35-36)33-25-34-26(39)38(16-6-18(10-32-9-16)42-17-2-3-41-13-17)27(40)37(25)12-14-4-21(30)22(31)8-20(14)29/h4-11,17H,2-3,12-13H2,1H3,(H,33,34,39)/t17-/m0/s1" 
A1EGN InChIKey         InChI                1.06  ZWNJCKKTOIHMCA-KRWDZBQOSA-N                                                                                                                                                                                         
A1EGN SMILES_CANONICAL CACTVS               3.385 "Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cncc(O[C@H]6CCOC6)c5)c(Cl)cc2n1"                                                                                                                                    
A1EGN SMILES           CACTVS               3.385 "Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cncc(O[CH]6CCOC6)c5)c(Cl)cc2n1"                                                                                                                                     
A1EGN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)Cl)/N=C/3\NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)c5cc(cnc5)O[C@H]6CCOC6"                                                                                                                                 
A1EGN SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)Cl)N=C3NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)c5cc(cnc5)OC6CCOC6"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EGN 
_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~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-[(3~{S})-oxolan-3-yl]oxypyridin-3-yl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazinane-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 
A1EGN "Create component"  2024-12-02 PDBC 
A1EGN "Modify descriptor" 2025-01-07 PDBC 
A1EGN "Initial release"   2025-04-02 RCSB 
# 
