data_A1EGS
# 
_chem_comp.id                                    A1EGS 
_chem_comp.name                                  "4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H20 Cl2 F2 N8 O3" 
_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                        661.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGS 
_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        9KSK 
_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 
A1EGS C12  C1  C  0 1 Y N N N N N -7.590 -9.176  40.779 1.894  1.385  1.213  C12  A1EGS 1  
A1EGS C11  C2  C  0 1 Y N N N N N -6.332 -8.644  40.552 0.896  1.552  0.262  C11  A1EGS 2  
A1EGS C10  C3  C  0 1 N N N N N N -5.159 -9.247  41.352 0.834  0.637  -0.934 C10  A1EGS 3  
A1EGS C14  C4  C  0 1 Y N N N N N -8.553 -7.650  39.196 1.008  3.230  2.464  C14  A1EGS 4  
A1EGS C15  C5  C  0 1 Y N N N N N -7.305 -7.113  38.955 0.016  3.398  1.510  C15  A1EGS 5  
A1EGS C20  C6  C  0 1 Y N N N N N -3.031 -5.503  44.140 -3.955 0.081  0.141  C20  A1EGS 6  
A1EGS C21  C7  C  0 1 Y N N N N N -2.506 -4.283  44.610 -5.364 0.103  0.191  C21  A1EGS 7  
A1EGS C02  C8  C  0 1 N N N N N N -3.406 -7.571  41.417 -1.289 -0.590 -0.665 C02  A1EGS 8  
A1EGS C04  C9  C  0 1 N N N N N N -3.117 -9.416  40.102 0.743  -1.681 -0.180 C04  A1EGS 9  
A1EGS C06  C10 C  0 1 N N N N N N -1.503 -7.795  40.202 -1.281 -2.832 0.064  C06  A1EGS 10 
A1EGS C13  C11 C  0 1 Y N N N N N -8.700 -8.675  40.112 1.946  2.224  2.316  C13  A1EGS 11 
A1EGS C16  C12 C  0 1 Y N N N N N -6.187 -7.605  39.633 -0.040 2.557  0.413  C16  A1EGS 12 
A1EGS C19  C13 C  0 1 Y N N N N N -3.601 -5.555  42.865 -3.313 0.497  -1.006 C19  A1EGS 13 
A1EGS C22  C14 C  0 1 Y N N N N N -2.558 -3.142  43.817 -6.111 0.565  -0.988 C22  A1EGS 14 
A1EGS C23  C15 C  0 1 Y N N N N N -3.137 -3.197  42.533 -5.393 0.972  -2.135 C23  A1EGS 15 
A1EGS C24  C16 C  0 1 Y N N N N N -3.649 -4.403  42.074 -4.039 0.944  -2.129 C24  A1EGS 16 
A1EGS C25  C17 C  0 1 Y N N N N N -1.860 -3.856  45.829 -6.308 -0.226 1.148  C25  A1EGS 17 
A1EGS C28  C18 C  0 1 N N N N N N -0.928 -1.767  46.706 -8.792 -0.218 1.320  C28  A1EGS 18 
A1EGS C31  C19 C  0 1 Y N N N N N -1.087 -9.650  38.832 0.762  -3.938 0.559  C31  A1EGS 19 
A1EGS C32  C20 C  0 1 Y N N N N N -7.708 -11.509 41.241 3.945  0.677  0.369  C32  A1EGS 20 
A1EGS C33  C21 C  0 1 Y N N N N N -8.264 -11.858 40.023 4.184  1.974  -0.069 C33  A1EGS 21 
A1EGS C34  C22 C  0 1 Y N N N N N -8.241 -13.179 39.602 5.333  2.264  -0.777 C34  A1EGS 22 
A1EGS C35  C23 C  0 1 Y N N N N N -7.670 -14.157 40.404 6.256  1.248  -1.054 C35  A1EGS 23 
A1EGS C36  C24 C  0 1 Y N N N N N -7.117 -13.805 41.623 6.009  -0.054 -0.610 C36  A1EGS 24 
A1EGS C37  C25 C  0 1 Y N N N N N -7.137 -12.483 42.038 4.863  -0.332 0.100  C37  A1EGS 25 
A1EGS C39  C26 C  0 1 Y N N N N N -1.172 -9.514  37.462 0.636  -4.404 1.860  C39  A1EGS 26 
A1EGS C41  C27 C  0 1 Y N N N N N 0.564  -11.022 37.196 2.078  -6.151 1.440  C41  A1EGS 27 
A1EGS C42  C28 C  0 1 Y N N N N N 0.697  -11.200 38.564 2.259  -5.745 0.131  C42  A1EGS 28 
A1EGS C43  C29 C  0 1 Y N N N N N -0.151 -10.494 39.398 1.588  -4.623 -0.328 C43  A1EGS 29 
A1EGS C44  C30 C  0 1 N N N N N N 1.744  -12.139 39.155 3.174  -6.514 -0.786 C44  A1EGS 30 
A1EGS C45  C31 C  0 1 N N N N N N -7.629 -15.623 39.967 7.449  1.542  -1.789 C45  A1EGS 31 
A1EGS F18  F1  F  0 1 N N N N N N -9.626 -7.156  38.512 1.058  4.048  3.538  F18  A1EGS 32 
A1EGS F38  F2  F  0 1 N N N N N N -8.791 -13.506 38.394 5.565  3.524  -1.204 F38  A1EGS 33 
A1EGS N01  N1  N  0 1 N N N N N N -2.236 -7.100  41.040 -1.970 -1.745 -0.336 N01  A1EGS 34 
A1EGS N03  N2  N  0 1 N N N N N N -3.862 -8.722  40.948 0.088  -0.574 -0.584 N03  A1EGS 35 
A1EGS N05  N3  N  0 1 N N N N N N -1.944 -8.935  39.734 0.062  -2.796 0.142  N05  A1EGS 36 
A1EGS N08  N4  N  0 1 N N N N N N -4.168 -6.777  42.337 -1.943 0.476  -1.056 N08  A1EGS 37 
A1EGS N26  N5  N  0 1 Y N N N N N -1.586 -2.580  45.698 -7.521 0.004  0.625  N26  A1EGS 38 
A1EGS N27  N6  N  0 1 Y N N N N N -1.991 -2.138  44.514 -7.394 0.488  -0.682 N27  A1EGS 39 
A1EGS N40  N7  N  0 1 Y N N N N N -0.351 -10.204 36.700 1.288  -5.480 2.255  N40  A1EGS 40 
A1EGS N46  N8  N  0 1 N N N N N N -7.593 -16.712 39.655 8.396  1.775  -2.372 N46  A1EGS 41 
A1EGS O07  O1  O  0 1 N N N N N N -0.266 -7.326  39.776 -1.875 -3.851 0.355  O07  A1EGS 42 
A1EGS O09  O2  O  0 1 N N N N N N -3.565 -10.639 39.592 1.956  -1.671 -0.106 O09  A1EGS 43 
A1EGS O30  O3  O  0 1 N N N N N N -7.716 -10.194 41.721 2.815  0.396  1.065  O30  A1EGS 44 
A1EGS CL17 CL1 CL 0 0 N N N N N N -7.202 -5.784  37.758 -1.161 4.659  1.697  CL17 A1EGS 45 
A1EGS CL29 CL2 CL 0 0 N N N N N N -4.374 -4.519  40.457 -3.177 1.449  -3.549 CL29 A1EGS 46 
A1EGS H102 H1  H  0 0 N N N N N N -5.311 -9.023  42.418 0.332  1.148  -1.756 H102 A1EGS 47 
A1EGS H101 H2  H  0 0 N N N N N N -5.157 -10.337 41.203 1.845  0.367  -1.237 H101 A1EGS 48 
A1EGS H201 H3  H  0 0 N N N N N N -2.993 -6.388  44.758 -3.384 -0.254 0.995  H201 A1EGS 49 
A1EGS H131 H4  H  0 0 N N N N N N -9.679 -9.086  40.309 2.719  2.092  3.059  H131 A1EGS 50 
A1EGS H161 H5  H  0 0 N N N N N N -5.211 -7.181  39.446 -0.813 2.689  -0.329 H161 A1EGS 51 
A1EGS H231 H6  H  0 0 N N N N N N -3.182 -2.313  41.915 -5.923 1.315  -3.011 H231 A1EGS 52 
A1EGS H251 H7  H  0 0 N N N N N N -1.643 -4.473  46.689 -6.103 -0.603 2.139  H251 A1EGS 53 
A1EGS H281 H8  H  0 0 N N N N N N -0.820 -0.737  46.334 -9.079 0.690  1.851  H281 A1EGS 54 
A1EGS H283 H9  H  0 0 N N N N N N -1.532 -1.764  47.626 -9.564 -0.473 0.594  H283 A1EGS 55 
A1EGS H282 H10 H  0 0 N N N N N N 0.067  -2.185  46.922 -8.679 -1.035 2.032  H282 A1EGS 56 
A1EGS H331 H11 H  0 0 N N N N N N -8.716 -11.101 39.400 3.471  2.756  0.146  H331 A1EGS 57 
A1EGS H361 H12 H  0 0 N N N N N N -6.670 -14.561 42.251 6.718  -0.841 -0.821 H361 A1EGS 58 
A1EGS H371 H13 H  0 0 N N N N N N -6.704 -12.212 42.990 4.673  -1.338 0.446  H371 A1EGS 59 
A1EGS H391 H14 H  0 0 N N N N N N -1.902 -8.851  37.021 -0.002 -3.880 2.557  H391 A1EGS 60 
A1EGS H411 H15 H  0 0 N N N N N N 1.217  -11.559 36.524 2.598  -7.026 1.803  H411 A1EGS 61 
A1EGS H431 H16 H  0 0 N N N N N N -0.083 -10.600 40.471 1.704  -4.288 -1.348 H431 A1EGS 62 
A1EGS H441 H17 H  0 0 N N N N N N 2.677  -11.584 39.331 2.607  -7.290 -1.300 H441 A1EGS 63 
A1EGS H442 H18 H  0 0 N N N N N N 1.375  -12.547 40.108 3.607  -5.834 -1.521 H442 A1EGS 64 
A1EGS H443 H19 H  0 0 N N N N N N 1.935  -12.964 38.453 3.972  -6.973 -0.202 H443 A1EGS 65 
A1EGS H1   H20 H  0 1 N N N N N N -1.909 -6.222  41.389 -2.938 -1.774 -0.391 H1   A1EGS 66 
# 
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 
A1EGS N40  C41  DOUB Y N 1  
A1EGS N40  C39  SING Y N 2  
A1EGS C41  C42  SING Y N 3  
A1EGS C39  C31  DOUB Y N 4  
A1EGS CL17 C15  SING N N 5  
A1EGS F38  C34  SING N N 6  
A1EGS F18  C14  SING N N 7  
A1EGS C42  C44  SING N N 8  
A1EGS C42  C43  DOUB Y N 9  
A1EGS C31  C43  SING Y N 10 
A1EGS C31  N05  SING N N 11 
A1EGS C15  C14  DOUB Y N 12 
A1EGS C15  C16  SING Y N 13 
A1EGS C14  C13  SING Y N 14 
A1EGS O09  C04  DOUB N N 15 
A1EGS C34  C33  DOUB Y N 16 
A1EGS C34  C35  SING Y N 17 
A1EGS C16  C11  DOUB Y N 18 
A1EGS N46  C45  TRIP N N 19 
A1EGS N05  C04  SING N N 20 
A1EGS N05  C06  SING N N 21 
A1EGS O07  C06  DOUB N N 22 
A1EGS C45  C35  SING N N 23 
A1EGS C33  C32  SING Y N 24 
A1EGS C04  N03  SING N N 25 
A1EGS C13  C12  DOUB Y N 26 
A1EGS C06  N01  SING N N 27 
A1EGS C35  C36  DOUB Y N 28 
A1EGS CL29 C24  SING N N 29 
A1EGS C11  C12  SING Y N 30 
A1EGS C11  C10  SING N N 31 
A1EGS C12  O30  SING N N 32 
A1EGS N03  C10  SING N N 33 
A1EGS N03  C02  SING N N 34 
A1EGS N01  C02  SING N N 35 
A1EGS C32  O30  SING N N 36 
A1EGS C32  C37  DOUB Y N 37 
A1EGS C02  N08  DOUB N N 38 
A1EGS C36  C37  SING Y N 39 
A1EGS C24  C23  DOUB Y N 40 
A1EGS C24  C19  SING Y N 41 
A1EGS N08  C19  SING N N 42 
A1EGS C23  C22  SING Y N 43 
A1EGS C19  C20  DOUB Y N 44 
A1EGS C22  N27  DOUB Y N 45 
A1EGS C22  C21  SING Y N 46 
A1EGS C20  C21  SING Y N 47 
A1EGS N27  N26  SING Y N 48 
A1EGS C21  C25  DOUB Y N 49 
A1EGS N26  C25  SING Y N 50 
A1EGS N26  C28  SING N N 51 
A1EGS C10  H102 SING N N 52 
A1EGS C10  H101 SING N N 53 
A1EGS C20  H201 SING N N 54 
A1EGS C13  H131 SING N N 55 
A1EGS C16  H161 SING N N 56 
A1EGS C23  H231 SING N N 57 
A1EGS C25  H251 SING N N 58 
A1EGS C28  H281 SING N N 59 
A1EGS C28  H283 SING N N 60 
A1EGS C28  H282 SING N N 61 
A1EGS C33  H331 SING N N 62 
A1EGS C36  H361 SING N N 63 
A1EGS C37  H371 SING N N 64 
A1EGS C39  H391 SING N N 65 
A1EGS C41  H411 SING N N 66 
A1EGS C43  H431 SING N N 67 
A1EGS C44  H441 SING N N 68 
A1EGS C44  H442 SING N N 69 
A1EGS C44  H443 SING N N 70 
A1EGS N01  H1   SING N N 71 
# 
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 
A1EGS InChI            InChI                1.06  "InChI=1S/C31H20Cl2F2N8O3/c1-16-5-20(13-37-12-16)43-30(44)39-29(38-27-7-18-14-41(2)40-26(18)9-23(27)33)42(31(43)45)15-19-6-22(32)25(35)10-28(19)46-21-4-3-17(11-36)24(34)8-21/h3-10,12-14H,15H2,1-2H3,(H,38,39,44)" 
A1EGS InChIKey         InChI                1.06  FGMKUUZUTFIXCA-UHFFFAOYSA-N                                                                                                                                                                                         
A1EGS SMILES_CANONICAL CACTVS               3.385 "Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1"                                                                                                                              
A1EGS SMILES           CACTVS               3.385 "Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1"                                                                                                                              
A1EGS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)N2C(=O)N/C(=N\c3cc4cn(nc4cc3Cl)C)/N(C2=O)Cc5cc(c(cc5Oc6ccc(c(c6)F)C#N)F)Cl"                                                                                                                             
A1EGS SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1)N2C(=O)NC(=Nc3cc4cn(nc4cc3Cl)C)N(C2=O)Cc5cc(c(cc5Oc6ccc(c(c6)F)C#N)F)Cl"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EGS 
_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        "4-[4-chloranyl-2-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGS "Create component" 2024-12-02 PDBC 
A1EGS "Initial release"  2025-04-02 RCSB 
# 
