data_A1EGP
# 
_chem_comp.id                                    A1EGP 
_chem_comp.name                                  "(6E)-1-[[5-chloranyl-4-fluoranyl-2-(4-fluoranylphenoxy)phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methoxypyridin-3-yl)-1,3,5-triazinane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H21 Cl2 F2 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                        652.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGP 
_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        9KSI 
_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 
A1EGP C14  C1  C  0 1 N N N N N N -23.316 29.038 8.131  4.255  7.078  0.103  C14  A1EGP 1  
A1EGP C15  C2  C  0 1 N N N N N N -21.518 31.842 0.445  0.178  -0.979 2.012  C15  A1EGP 2  
A1EGP C16  C3  C  0 1 Y N N N N N -20.329 32.443 -0.312 0.456  -2.124 1.072  C16  A1EGP 3  
A1EGP C35  C4  C  0 1 Y N N N N N -23.409 35.581 1.149  -3.611 0.031  0.651  C35  A1EGP 4  
A1EGP C36  C5  C  0 1 Y N N N N N -24.800 35.684 1.011  -3.770 0.220  -0.706 C36  A1EGP 5  
A1EGP C37  C6  C  0 1 Y N N N N N -25.448 36.919 1.256  -5.058 0.478  -1.222 C37  A1EGP 6  
A1EGP C38  C7  C  0 1 Y N N N N N -24.704 38.034 1.633  -6.197 0.536  -0.294 C38  A1EGP 7  
A1EGP C39  C8  C  0 1 Y N N N N N -23.303 37.932 1.772  -5.966 0.332  1.085  C39  A1EGP 8  
A1EGP C40  C9  C  0 1 Y N N N N N -22.667 36.718 1.534  -4.711 0.089  1.531  C40  A1EGP 9  
A1EGP C41  C10 C  0 1 Y N N N N N -26.824 37.377 1.211  -5.569 0.709  -2.486 C41  A1EGP 10 
A1EGP C01  C11 C  0 1 N N N N N N -22.168 33.408 4.194  -0.525 2.502  -0.201 C01  A1EGP 11 
A1EGP C03  C12 C  0 1 N N N N N N -22.360 33.618 1.901  -1.357 0.557  0.840  C03  A1EGP 12 
A1EGP C05  C13 C  0 1 N N N N N N -21.378 31.754 2.829  0.947  1.053  0.901  C05  A1EGP 13 
A1EGP C07  C14 C  0 1 Y N N N N N -21.152 31.474 5.186  1.794  3.007  -0.148 C07  A1EGP 14 
A1EGP C08  C15 C  0 1 Y N N N N N -19.955 31.737 5.831  2.770  2.573  -1.037 C08  A1EGP 15 
A1EGP C10  C16 C  0 1 Y N N N N N -20.319 30.040 7.345  3.909  4.569  -0.867 C10  A1EGP 16 
A1EGP C11  C17 C  0 1 Y N N N N N -21.528 29.719 6.745  2.976  5.075  0.027  C11  A1EGP 17 
A1EGP C12  C18 C  0 1 Y N N N N N -21.958 30.444 5.644  1.895  4.283  0.397  C12  A1EGP 18 
A1EGP C17  C19 C  0 1 Y N N N N N -20.029 31.933 -1.572 1.716  -2.269 0.510  C17  A1EGP 19 
A1EGP C18  C20 C  0 1 Y N N N N N -18.968 32.465 -2.288 1.972  -3.327 -0.350 C18  A1EGP 20 
A1EGP C19  C21 C  0 1 Y N N N N N -18.198 33.482 -1.750 0.971  -4.235 -0.645 C19  A1EGP 21 
A1EGP C20  C22 C  0 1 Y N N N N N -18.488 33.990 -0.497 -0.287 -4.087 -0.081 C20  A1EGP 22 
A1EGP C21  C23 C  0 1 Y N N N N N -19.557 33.468 0.226  -0.542 -3.032 0.776  C21  A1EGP 23 
A1EGP C25  C24 C  0 1 Y N N N N N -20.289 29.609 -1.862 3.940  -1.607 0.299  C25  A1EGP 24 
A1EGP C26  C25 C  0 1 Y N N N N N -21.118 28.626 -1.337 4.937  -2.115 1.120  C26  A1EGP 25 
A1EGP C27  C26 C  0 1 Y N N N N N -20.625 27.354 -1.071 6.197  -2.354 0.608  C27  A1EGP 26 
A1EGP C28  C27 C  0 1 Y N N N N N -19.297 27.048 -1.330 6.465  -2.088 -0.725 C28  A1EGP 27 
A1EGP C29  C28 C  0 1 Y N N N N N -18.467 28.024 -1.857 5.471  -1.581 -1.545 C29  A1EGP 28 
A1EGP C30  C29 C  0 1 Y N N N N N -18.962 29.295 -2.124 4.210  -1.341 -1.035 C30  A1EGP 29 
A1EGP C45  C30 C  0 1 N N N N N N -27.971 39.505 1.629  -7.807 1.168  -3.478 C45  A1EGP 30 
A1EGP F23  F1  F  0 1 N N N N N N -17.148 33.994 -2.458 1.219  -5.266 -1.482 F23  A1EGP 31 
A1EGP F31  F2  F  0 1 N N N N N N -18.810 25.796 -1.070 7.698  -2.323 -1.224 F31  A1EGP 32 
A1EGP N02  N1  N  0 1 N N N N N N -22.559 34.095 3.125  -1.570 1.709  0.111  N02  A1EGP 33 
A1EGP N04  N2  N  0 1 N N N N N N -21.757 32.436 1.754  -0.074 0.239  1.237  N04  A1EGP 34 
A1EGP N06  N3  N  0 1 N N N N N N -21.575 32.244 4.036  0.720  2.173  0.190  N06  A1EGP 35 
A1EGP N09  N4  N  0 1 Y N N N N N -19.575 31.027 6.876  3.780  3.354  -1.364 N09  A1EGP 36 
A1EGP N32  N5  N  0 1 N N N N N N -22.740 34.301 0.909  -2.361 -0.225 1.152  N32  A1EGP 37 
A1EGP N42  N6  N  0 1 Y N N N N N -26.800 38.648 1.545  -6.893 0.894  -2.366 N42  A1EGP 38 
A1EGP N43  N7  N  0 1 Y N N N N N -25.563 39.059 1.797  -7.270 0.787  -1.023 N43  A1EGP 39 
A1EGP O13  O1  O  0 1 N N N N N N -22.311 28.666 7.235  3.117  6.328  0.534  O13  A1EGP 40 
A1EGP O24  O2  O  0 1 N N N N N N -20.803 30.898 -2.133 2.698  -1.376 0.801  O24  A1EGP 41 
A1EGP O33  O3  O  0 1 N N N N N N -22.336 33.822 5.292  -0.708 3.517  -0.843 O33  A1EGP 42 
A1EGP O34  O4  O  0 1 N N N N N N -20.843 30.699 2.733  2.079  0.774  1.245  O34  A1EGP 43 
A1EGP CL22 CL1 CL 0 0 N N N N N N -17.467 35.311 0.150  -1.543 -5.226 -0.453 CL22 A1EGP 44 
A1EGP CL44 CL2 CL 0 0 N N N N N N -20.898 36.648 1.722  -4.450 -0.158 3.229  CL44 A1EGP 45 
A1EGP H141 H1  H  0 0 N N N N N N -23.869 28.144 8.454  5.166  6.546  0.378  H141 A1EGP 46 
A1EGP H142 H2  H  0 0 N N N N N N -22.864 29.526 9.007  4.220  7.201  -0.980 H142 A1EGP 47 
A1EGP H143 H3  H  0 0 N N N N N N -24.006 29.738 7.637  4.247  8.057  0.581  H143 A1EGP 48 
A1EGP H152 H4  H  0 0 N N N N N N -22.422 31.981 -0.167 -0.698 -1.211 2.618  H152 A1EGP 49 
A1EGP H151 H5  H  0 0 N N N N N N -21.331 30.767 0.583  1.039  -0.824 2.661  H151 A1EGP 50 
A1EGP H361 H6  H  0 0 N N N N N N -25.378 34.820 0.717  -2.917 0.173  -1.367 H361 A1EGP 51 
A1EGP H391 H7  H  0 0 N N N N N N -22.725 38.797 2.063  -6.790 0.372  1.783  H391 A1EGP 52 
A1EGP H411 H8  H  0 0 N N N N N N -27.694 36.791 0.954  -5.004 0.737  -3.405 H411 A1EGP 53 
A1EGP H081 H9  H  0 0 N N N N N N -19.323 32.536 5.473  2.699  1.584  -1.465 H081 A1EGP 54 
A1EGP H101 H10 H  0 0 N N N N N N -19.982 29.478 8.204  4.751  5.178  -1.160 H101 A1EGP 55 
A1EGP H121 H11 H  0 0 N N N N N N -22.894 30.213 5.157  1.153  4.649  1.091  H121 A1EGP 56 
A1EGP H181 H12 H  0 0 N N N N N N -18.740 32.083 -3.272 2.952  -3.442 -0.789 H181 A1EGP 57 
A1EGP H211 H13 H  0 0 N N N N N N -19.787 33.859 1.206  -1.522 -2.921 1.217  H211 A1EGP 58 
A1EGP H261 H14 H  0 0 N N N N N N -22.154 28.852 -1.134 4.728  -2.322 2.159  H261 A1EGP 59 
A1EGP H271 H15 H  0 0 N N N N N N -21.280 26.600 -0.660 6.973  -2.749 1.246  H271 A1EGP 60 
A1EGP H291 H16 H  0 0 N N N N N N -17.431 27.796 -2.061 5.682  -1.374 -2.583 H291 A1EGP 61 
A1EGP H301 H17 H  0 0 N N N N N N -18.307 30.047 -2.540 3.435  -0.946 -1.675 H301 A1EGP 62 
A1EGP H452 H18 H  0 0 N N N N N N -27.664 40.518 1.927  -8.186 0.227  -3.876 H452 A1EGP 63 
A1EGP H453 H19 H  0 0 N N N N N N -28.466 39.546 0.648  -8.641 1.773  -3.122 H453 A1EGP 64 
A1EGP H451 H20 H  0 0 N N N N N N -28.670 39.099 2.375  -7.275 1.707  -4.261 H451 A1EGP 65 
A1EGP H2   H21 H  0 1 N N N N N N -23.008 34.981 3.244  -2.466 1.948  -0.175 H2   A1EGP 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 
A1EGP F23 C19  SING N N 1  
A1EGP C18 C19  DOUB Y N 2  
A1EGP C18 C17  SING Y N 3  
A1EGP O24 C25  SING N N 4  
A1EGP O24 C17  SING N N 5  
A1EGP C30 C25  DOUB Y N 6  
A1EGP C30 C29  SING Y N 7  
A1EGP C25 C26  SING Y N 8  
A1EGP C29 C28  DOUB Y N 9  
A1EGP C19 C20  SING Y N 10 
A1EGP C17 C16  DOUB Y N 11 
A1EGP C26 C27  DOUB Y N 12 
A1EGP C28 C27  SING Y N 13 
A1EGP C28 F31  SING N N 14 
A1EGP C20 CL22 SING N N 15 
A1EGP C20 C21  DOUB Y N 16 
A1EGP C16 C21  SING Y N 17 
A1EGP C16 C15  SING N N 18 
A1EGP C15 N04  SING N N 19 
A1EGP N32 C35  SING N N 20 
A1EGP N32 C03  DOUB N N 21 
A1EGP C36 C35  DOUB Y N 22 
A1EGP C36 C37  SING Y N 23 
A1EGP C35 C40  SING Y N 24 
A1EGP C41 C37  DOUB Y N 25 
A1EGP C41 N42  SING Y N 26 
A1EGP C37 C38  SING Y N 27 
A1EGP C40 CL44 SING N N 28 
A1EGP C40 C39  DOUB Y N 29 
A1EGP N42 C45  SING N N 30 
A1EGP N42 N43  SING Y N 31 
A1EGP C38 C39  SING Y N 32 
A1EGP C38 N43  DOUB Y N 33 
A1EGP N04 C03  SING N N 34 
A1EGP N04 C05  SING N N 35 
A1EGP C03 N02  SING N N 36 
A1EGP O34 C05  DOUB N N 37 
A1EGP C05 N06  SING N N 38 
A1EGP N02 C01  SING N N 39 
A1EGP N06 C01  SING N N 40 
A1EGP N06 C07  SING N N 41 
A1EGP C01 O33  DOUB N N 42 
A1EGP C07 C12  DOUB Y N 43 
A1EGP C07 C08  SING Y N 44 
A1EGP C12 C11  SING Y N 45 
A1EGP C08 N09  DOUB Y N 46 
A1EGP C11 O13  SING N N 47 
A1EGP C11 C10  DOUB Y N 48 
A1EGP N09 C10  SING Y N 49 
A1EGP O13 C14  SING N N 50 
A1EGP C14 H141 SING N N 51 
A1EGP C14 H142 SING N N 52 
A1EGP C14 H143 SING N N 53 
A1EGP C15 H152 SING N N 54 
A1EGP C15 H151 SING N N 55 
A1EGP C36 H361 SING N N 56 
A1EGP C39 H391 SING N N 57 
A1EGP C41 H411 SING N N 58 
A1EGP C08 H081 SING N N 59 
A1EGP C10 H101 SING N N 60 
A1EGP C12 H121 SING N N 61 
A1EGP C18 H181 SING N N 62 
A1EGP C21 H211 SING N N 63 
A1EGP C26 H261 SING N N 64 
A1EGP C27 H271 SING N N 65 
A1EGP C29 H291 SING N N 66 
A1EGP C30 H301 SING N N 67 
A1EGP C45 H452 SING N N 68 
A1EGP C45 H453 SING N N 69 
A1EGP C45 H451 SING N N 70 
A1EGP N02 H2   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 
A1EGP InChI            InChI                1.06  "InChI=1S/C30H21Cl2F2N7O4/c1-39-14-16-8-26(23(32)10-25(16)38-39)36-28-37-29(42)41(19-9-21(44-2)13-35-12-19)30(43)40(28)15-17-7-22(31)24(34)11-27(17)45-20-5-3-18(33)4-6-20/h3-14H,15H2,1-2H3,(H,36,37,42)" 
A1EGP InChIKey         InChI                1.06  SUQMPBJCRZMCTG-UHFFFAOYSA-N                                                                                                                                                                                
A1EGP SMILES_CANONICAL CACTVS               3.385 "COc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(Cl)c(F)cc5Oc6ccc(F)cc6)C2=O"                                                                                                                           
A1EGP SMILES           CACTVS               3.385 "COc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(Cl)c(F)cc5Oc6ccc(F)cc6)C2=O"                                                                                                                           
A1EGP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)Cl)/N=C/3\NC(=O)N(C(=O)N3Cc4cc(c(cc4Oc5ccc(cc5)F)F)Cl)c6cc(cnc6)OC"                                                                                                                      
A1EGP SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)Cl)N=C3NC(=O)N(C(=O)N3Cc4cc(c(cc4Oc5ccc(cc5)F)F)Cl)c6cc(cnc6)OC"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EGP 
_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})-1-[[5-chloranyl-4-fluoranyl-2-(4-fluoranylphenoxy)phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methoxypyridin-3-yl)-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 
A1EGP "Create component" 2024-12-02 PDBC 
A1EGP "Initial release"  2025-04-02 RCSB 
# 
