data_A1EGQ
# 
_chem_comp.id                                    A1EGQ 
_chem_comp.name                                  "6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H15 Cl F3 N7 O2" 
_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                        513.859 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGQ 
_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        9KSH 
_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 
A1EGQ C19  C1  C  0 1 N N N N N N 10.357 13.264 19.973 -2.404 -0.423 0.832  C19  A1EGQ 1  
A1EGQ C14  C2  C  0 1 Y N N N N N 10.974 12.162 17.030 -4.312 -2.833 1.097  C14  A1EGQ 2  
A1EGQ C15  C3  C  0 1 Y N N N N N 10.532 11.401 15.948 -5.466 -3.533 0.783  C15  A1EGQ 3  
A1EGQ C16  C4  C  0 1 Y N N N N N 9.200  11.486 15.586 -5.778 -3.762 -0.544 C16  A1EGQ 4  
A1EGQ C13  C5  C  0 1 Y N N N N N 10.074 12.982 17.695 -3.507 -2.385 0.053  C13  A1EGQ 5  
A1EGQ C10  C6  C  0 1 N N N N N N 11.162 14.818 18.487 -1.131 -2.221 0.062  C10  A1EGQ 6  
A1EGQ C18  C7  C  0 1 Y N N N N N 8.759  13.015 17.278 -3.884 -2.659 -1.255 C18  A1EGQ 7  
A1EGQ O20  O1  O  0 1 N N N N N N 9.778  12.241 20.199 -3.484 0.082  1.066  O20  A1EGQ 8  
A1EGQ C01  C8  C  0 1 N N N N N N 17.540 20.660 20.962 6.156  -3.626 -2.374 C01  A1EGQ 9  
A1EGQ C03  C9  C  0 1 Y N N N N N 16.225 18.608 21.367 4.011  -2.591 -1.645 C03  A1EGQ 10 
A1EGQ C04  C10 C  0 1 Y N N N N N 14.840 18.299 21.370 3.612  -1.663 -0.702 C04  A1EGQ 11 
A1EGQ C05  C11 C  0 1 Y N N N N N 14.167 17.080 21.611 2.372  -1.106 -0.319 C05  A1EGQ 12 
A1EGQ C06  C12 C  0 1 Y N N N N N 12.775 17.104 21.544 2.332  -0.185 0.683  C06  A1EGQ 13 
A1EGQ C08  C13 C  0 1 N N N N N N 11.465 15.120 20.731 -0.056 -0.321 0.811  C08  A1EGQ 14 
A1EGQ C22  C14 C  0 1 N N N N N N 10.641 13.479 22.342 -1.327 1.617  1.631  C22  A1EGQ 15 
A1EGQ C23  C15 C  0 1 Y N N N N N 9.407  14.014 23.083 -1.243 2.619  0.509  C23  A1EGQ 16 
A1EGQ C24  C16 C  0 1 Y N N N N N 8.706  15.092 22.572 -0.059 3.292  0.272  C24  A1EGQ 17 
A1EGQ C25  C17 C  0 1 Y N N N N N 7.602  15.583 23.247 0.019  4.213  -0.758 C25  A1EGQ 18 
A1EGQ C27  C18 C  0 1 Y N N N N N 7.203  14.989 24.438 -1.090 4.461  -1.552 C27  A1EGQ 19 
A1EGQ C29  C19 C  0 1 Y N N N N N 7.904  13.911 24.966 -2.276 3.787  -1.313 C29  A1EGQ 20 
A1EGQ C30  C20 C  0 1 Y N N N N N 9.015  13.429 24.280 -2.350 2.862  -0.286 C30  A1EGQ 21 
A1EGQ C32  C21 C  0 1 Y N N N N N 12.115 18.300 21.250 3.496  0.228  1.349  C32  A1EGQ 22 
A1EGQ C34  C22 C  0 1 Y N N N N N 12.780 19.482 21.017 4.716  -0.269 1.027  C34  A1EGQ 23 
A1EGQ C35  C23 C  0 1 Y N N N N N 14.183 19.437 21.087 4.831  -1.229 -0.003 C35  A1EGQ 24 
A1EGQ F26  F1  F  0 1 N N N N N N 6.904  16.644 22.726 1.176  4.870  -0.990 F26  A1EGQ 25 
A1EGQ F28  F2  F  0 1 N N N N N N 6.115  15.476 25.091 -1.015 5.361  -2.557 F28  A1EGQ 26 
A1EGQ F31  F3  F  0 1 N N N N N N 9.709  12.374 24.782 -3.505 2.200  -0.056 F31  A1EGQ 27 
A1EGQ N02  N1  N  0 1 Y N N N N N 16.307 19.913 21.077 5.341  -2.731 -1.547 N02  A1EGQ 28 
A1EGQ N07  N2  N  0 1 N N N N N N 11.983 15.923 21.789 1.099  0.364  1.058  N07  A1EGQ 29 
A1EGQ N09  N3  N  0 1 N N N N N N 11.625 15.538 19.489 -0.006 -1.543 0.313  N09  A1EGQ 30 
A1EGQ N12  N4  N  0 1 N N N N N N 10.511 13.691 18.722 -2.332 -1.668 0.319  N12  A1EGQ 31 
A1EGQ N17  N5  N  0 1 Y N N N N N 8.364  12.266 16.250 -4.993 -3.324 -1.509 N17  A1EGQ 32 
A1EGQ N21  N6  N  0 1 N N N N N N 10.814 13.990 20.982 -1.267 0.261  1.079  N21  A1EGQ 33 
A1EGQ N36  N7  N  0 1 Y N N N N N 15.054 20.455 20.901 5.838  -1.891 -0.544 N36  A1EGQ 34 
A1EGQ O11  O2  O  0 1 N N N N N N 11.296 15.209 17.371 -1.070 -3.346 -0.401 O11  A1EGQ 35 
A1EGQ CL33 CL1 CL 0 0 N N N N N N 10.365 18.312 21.162 3.372  1.407  2.617  CL33 A1EGQ 36 
A1EGQ H141 H1  H  0 0 N N N N N N 12.005 12.113 17.347 -4.047 -2.636 2.125  H141 A1EGQ 37 
A1EGQ H151 H2  H  0 0 N N N N N N 11.213 10.761 15.406 -6.115 -3.896 1.567  H151 A1EGQ 38 
A1EGQ H161 H3  H  0 0 N N N N N N 8.838  10.907 14.749 -6.676 -4.306 -0.794 H161 A1EGQ 39 
A1EGQ H181 H4  H  0 0 N N N N N N 8.048  13.650 17.786 -3.266 -2.317 -2.072 H181 A1EGQ 40 
A1EGQ H013 H5  H  0 0 N N N N N N 17.313 21.708 20.716 6.488  -3.094 -3.266 H013 A1EGQ 41 
A1EGQ H012 H6  H  0 0 N N N N N N 18.085 20.617 21.917 7.024  -3.957 -1.804 H012 A1EGQ 42 
A1EGQ H011 H7  H  0 0 N N N N N N 18.160 20.223 20.166 5.561  -4.491 -2.667 H011 A1EGQ 43 
A1EGQ H031 H8  H  0 0 N N N N N N 17.044 17.931 21.559 3.366  -3.114 -2.336 H031 A1EGQ 44 
A1EGQ H051 H9  H  0 0 N N N N N N 14.706 16.172 21.837 1.463  -1.409 -0.817 H051 A1EGQ 45 
A1EGQ H222 H10 H  0 0 N N N N N N 10.558 12.384 22.287 -0.493 1.767  2.317  H222 A1EGQ 46 
A1EGQ H221 H11 H  0 0 N N N N N N 11.534 13.750 22.925 -2.267 1.749  2.167  H221 A1EGQ 47 
A1EGQ H241 H12 H  0 0 N N N N N N 9.020  15.550 21.646 0.805  3.098  0.890  H241 A1EGQ 48 
A1EGQ H291 H13 H  0 0 N N N N N N 7.592  13.455 25.894 -3.141 3.980  -1.930 H291 A1EGQ 49 
A1EGQ H341 H14 H  0 0 N N N N N N 12.251 20.397 20.792 5.596  0.066  1.556  H341 A1EGQ 50 
A1EGQ H071 H15 H  0 0 N N N N N N 11.791 15.659 22.734 1.066  1.230  1.494  H071 A1EGQ 51 
# 
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 
A1EGQ C16  C15  DOUB Y N 1  
A1EGQ C16  N17  SING Y N 2  
A1EGQ C15  C14  SING Y N 3  
A1EGQ N17  C18  DOUB Y N 4  
A1EGQ C14  C13  DOUB Y N 5  
A1EGQ C18  C13  SING Y N 6  
A1EGQ O11  C10  DOUB N N 7  
A1EGQ C13  N12  SING N N 8  
A1EGQ C10  N12  SING N N 9  
A1EGQ C10  N09  SING N N 10 
A1EGQ N12  C19  SING N N 11 
A1EGQ N09  C08  DOUB N N 12 
A1EGQ C19  O20  DOUB N N 13 
A1EGQ C19  N21  SING N N 14 
A1EGQ C08  N21  SING N N 15 
A1EGQ C08  N07  SING N N 16 
A1EGQ N36  N02  SING Y N 17 
A1EGQ N36  C35  DOUB Y N 18 
A1EGQ C01  N02  SING N N 19 
A1EGQ N21  C22  SING N N 20 
A1EGQ C34  C35  SING Y N 21 
A1EGQ C34  C32  DOUB Y N 22 
A1EGQ N02  C03  SING Y N 23 
A1EGQ C35  C04  SING Y N 24 
A1EGQ CL33 C32  SING N N 25 
A1EGQ C32  C06  SING Y N 26 
A1EGQ C03  C04  DOUB Y N 27 
A1EGQ C04  C05  SING Y N 28 
A1EGQ C06  C05  DOUB Y N 29 
A1EGQ C06  N07  SING N N 30 
A1EGQ C22  C23  SING N N 31 
A1EGQ C24  C23  DOUB Y N 32 
A1EGQ C24  C25  SING Y N 33 
A1EGQ F26  C25  SING N N 34 
A1EGQ C23  C30  SING Y N 35 
A1EGQ C25  C27  DOUB Y N 36 
A1EGQ C30  F31  SING N N 37 
A1EGQ C30  C29  DOUB Y N 38 
A1EGQ C27  C29  SING Y N 39 
A1EGQ C27  F28  SING N N 40 
A1EGQ C14  H141 SING N N 41 
A1EGQ C15  H151 SING N N 42 
A1EGQ C16  H161 SING N N 43 
A1EGQ C18  H181 SING N N 44 
A1EGQ C01  H013 SING N N 45 
A1EGQ C01  H012 SING N N 46 
A1EGQ C01  H011 SING N N 47 
A1EGQ C03  H031 SING N N 48 
A1EGQ C05  H051 SING N N 49 
A1EGQ C22  H222 SING N N 50 
A1EGQ C22  H221 SING N N 51 
A1EGQ C24  H241 SING N N 52 
A1EGQ C29  H291 SING N N 53 
A1EGQ C34  H341 SING N N 54 
A1EGQ N07  H071 SING N N 55 
# 
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 
A1EGQ InChI            InChI                1.06  "InChI=1S/C23H15ClF3N7O2/c1-32-10-13-6-20(15(24)7-19(13)31-32)29-21-30-22(35)34(14-3-2-4-28-9-14)23(36)33(21)11-12-5-17(26)18(27)8-16(12)25/h2-10H,11H2,1H3,(H,29,30,35)" 
A1EGQ InChIKey         InChI                1.06  GJAXYJBNLMMJHM-UHFFFAOYSA-N                                                                                                                                               
A1EGQ SMILES_CANONICAL CACTVS               3.385 "Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1"                                                                                                        
A1EGQ SMILES           CACTVS               3.385 "Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1"                                                                                                        
A1EGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)c5cccnc5"                                                                                                        
A1EGQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)c5cccnc5"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EGQ 
_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-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-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 
A1EGQ "Create component" 2024-12-02 PDBC 
A1EGQ "Initial release"  2025-04-02 RCSB 
# 
