data_A1EGR
# 
_chem_comp.id                                    A1EGR 
_chem_comp.name                                  "3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H25 Cl N8 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                        573.002 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGR 
_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        9KSJ 
_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 
A1EGR C01  C1  C  0 1 Y N N N N N -23.439 34.870 1.666  -3.339 -0.418 -0.931 C01  A1EGR 1  
A1EGR C02  C2  C  0 1 Y N N N N N -24.843 34.864 1.629  -3.616 -0.863 0.345  C02  A1EGR 2  
A1EGR C03  C3  C  0 1 Y N N N N N -25.537 36.070 1.904  -4.731 -1.699 0.559  C03  A1EGR 3  
A1EGR C04  C4  C  0 1 Y N N N N N -24.860 37.236 2.206  -5.570 -2.075 -0.589 C04  A1EGR 4  
A1EGR C05  C5  C  0 1 Y N N N N N -23.457 37.244 2.238  -5.232 -1.585 -1.870 C05  A1EGR 5  
A1EGR C06  C6  C  0 1 Y N N N N N -22.778 36.061 1.977  -4.150 -0.785 -2.024 C06  A1EGR 6  
A1EGR C07  C7  C  0 1 Y N N N N N -26.937 36.455 1.970  -5.288 -2.311 1.668  C07  A1EGR 7  
A1EGR C10  C8  C  0 1 N N N N N N -28.202 38.527 2.448  -7.236 -3.791 2.132  C10  A1EGR 8  
A1EGR C13  C9  C  0 1 N N N N N N -22.144 32.869 2.466  -1.084 0.066  -0.666 C13  A1EGR 9  
A1EGR C15  C10 C  0 1 N N N N N N -20.955 31.060 3.251  1.188  0.569  -0.288 C15  A1EGR 10 
A1EGR C17  C11 C  0 1 N N N N N N -22.029 32.480 4.671  0.320  -1.488 0.416  C17  A1EGR 11 
A1EGR C21  C12 C  0 1 N N N N N N -21.018 31.396 0.871  -0.187 2.238  -1.416 C21  A1EGR 12 
A1EGR C22  C13 C  0 1 Y N N N N N -19.805 32.162 0.316  -0.478 3.279  -0.366 C22  A1EGR 13 
A1EGR C23  C14 C  0 1 Y N N N N N -19.240 31.792 -0.903 -0.577 4.612  -0.724 C23  A1EGR 14 
A1EGR C24  C15 C  0 1 Y N N N N N -18.137 32.478 -1.408 -0.844 5.574  0.234  C24  A1EGR 15 
A1EGR C25  C16 C  0 1 Y N N N N N -17.582 33.539 -0.692 -1.013 5.210  1.554  C25  A1EGR 16 
A1EGR C26  C17 C  0 1 Y N N N N N -18.147 33.899 0.530  -0.915 3.866  1.922  C26  A1EGR 17 
A1EGR C27  C18 C  0 1 Y N N N N N -19.247 33.216 1.024  -0.650 2.900  0.949  C27  A1EGR 18 
A1EGR C28  C19 C  0 1 N N N N N N -17.561 35.055 1.324  -1.089 3.481  3.290  C28  A1EGR 19 
A1EGR C29  C20 C  0 1 N N N N N N -19.841 30.626 -1.696 -0.394 5.018  -2.164 C29  A1EGR 20 
A1EGR C30  C21 C  0 1 Y N N N N N -20.824 30.614 5.618  2.610  -0.990 0.801  C30  A1EGR 21 
A1EGR C31  C22 C  0 1 Y N N N N N -19.517 30.678 6.077  2.780  -1.261 2.152  C31  A1EGR 22 
A1EGR C33  C23 C  0 1 Y N N N N N -19.951 29.155 7.749  5.020  -1.707 1.853  C33  A1EGR 23 
A1EGR C34  C24 C  0 1 Y N N N N N -21.277 29.025 7.339  4.932  -1.453 0.491  C34  A1EGR 24 
A1EGR C35  C25 C  0 1 Y N N N N N -21.729 29.771 6.237  3.706  -1.087 -0.051 C35  A1EGR 25 
A1EGR C38  C26 C  0 1 N N N N N N -23.281 27.704 7.367  7.253  -1.942 0.332  C38  A1EGR 26 
A1EGR C39  C27 C  0 1 N N N N N N -23.707 26.373 8.012  8.370  -2.010 -0.712 C39  A1EGR 27 
A1EGR C41  C28 C  0 1 N N N N N N -24.342 25.541 10.133 9.639  -0.657 -2.230 C41  A1EGR 28 
A1EGR N08  N1  N  0 1 Y N N N N N -26.986 37.734 2.286  -6.364 -3.000 1.260  N08  A1EGR 29 
A1EGR N09  N2  N  0 1 Y N N N N N -25.758 38.217 2.430  -6.531 -2.851 -0.121 N09  A1EGR 30 
A1EGR N12  N3  N  0 1 N N N N N N -22.464 33.242 3.673  -0.897 -1.160 -0.059 N12  A1EGR 31 
A1EGR N14  N4  N  0 1 N N N N N N -21.377 31.798 2.238  -0.015 0.932  -0.775 N14  A1EGR 32 
A1EGR N16  N5  N  0 1 N N N N N N -21.273 31.406 4.464  1.351  -0.630 0.301  N16  A1EGR 33 
A1EGR N19  N6  N  0 1 N N N N N N -22.627 33.688 1.380  -2.259 0.400  -1.139 N19  A1EGR 34 
A1EGR N32  N7  N  0 1 Y N N N N N -19.119 29.969 7.136  3.960  -1.605 2.629  N32  A1EGR 35 
A1EGR N37  N8  N  0 1 N N N N N N -17.120 35.912 1.924  -1.227 3.175  4.375  N37  A1EGR 36 
A1EGR O18  O1  O  0 1 N N N N N N -22.358 32.850 5.953  0.489  -2.566 0.952  O18  A1EGR 37 
A1EGR O20  O2  O  0 1 N N N N N N -20.182 29.942 3.051  2.132  1.329  -0.382 O20  A1EGR 38 
A1EGR O36  O3  O  0 1 N N N N N N -22.130 28.151 8.026  6.031  -1.561 -0.302 O36  A1EGR 39 
A1EGR O40  O4  O  0 1 N N N N N N -24.006 26.651 9.351  8.609  -0.704 -1.240 O40  A1EGR 40 
A1EGR CL11 CL1 CL 0 0 N N N N N N -21.019 36.078 2.028  -3.753 -0.194 -3.608 CL11 A1EGR 41 
A1EGR H021 H1  H  0 0 N N N N N N -25.384 33.959 1.396  -2.984 -0.573 1.173  H021 A1EGR 42 
A1EGR H051 H2  H  0 0 N N N N N N -22.916 38.152 2.461  -5.835 -1.849 -2.726 H051 A1EGR 43 
A1EGR H071 H3  H  0 0 N N N N N N -27.784 35.810 1.792  -4.921 -2.247 2.681  H071 A1EGR 44 
A1EGR H102 H4  H  0 0 N N N N N N -27.934 39.563 2.702  -8.042 -3.160 2.508  H102 A1EGR 45 
A1EGR H103 H5  H  0 0 N N N N N N -28.774 38.517 1.509  -7.659 -4.621 1.567  H103 A1EGR 46 
A1EGR H101 H6  H  0 0 N N N N N N -28.814 38.098 3.255  -6.657 -4.179 2.970  H101 A1EGR 47 
A1EGR H211 H7  H  0 0 N N N N N N -21.880 31.582 0.214  -1.017 2.191  -2.121 H211 A1EGR 48 
A1EGR H212 H8  H  0 0 N N N N N N -20.783 30.321 0.872  0.726  2.505  -1.949 H212 A1EGR 49 
A1EGR H241 H9  H  0 0 N N N N N N -17.710 32.187 -2.357 -0.920 6.613  -0.052 H241 A1EGR 50 
A1EGR H251 H10 H  0 0 N N N N N N -16.727 34.073 -1.079 -1.221 5.962  2.301  H251 A1EGR 51 
A1EGR H271 H11 H  0 0 N N N N N N -19.675 33.508 1.972  -0.576 1.859  1.226  H271 A1EGR 52 
A1EGR H291 H12 H  0 0 N N N N N N -19.353 29.687 -1.395 -1.366 5.072  -2.652 H291 A1EGR 53 
A1EGR H292 H13 H  0 0 N N N N N N -20.920 30.560 -1.491 0.090  5.994  -2.207 H292 A1EGR 54 
A1EGR H293 H14 H  0 0 N N N N N N -19.682 30.794 -2.771 0.228  4.281  -2.672 H293 A1EGR 55 
A1EGR H311 H15 H  0 0 N N N N N N -18.807 31.314 5.568  1.935  -1.189 2.821  H311 A1EGR 56 
A1EGR H331 H16 H  0 0 N N N N N N -19.599 28.574 8.589  5.969  -1.992 2.282  H331 A1EGR 57 
A1EGR H351 H17 H  0 0 N N N N N N -22.747 29.689 5.886  3.606  -0.883 -1.107 H351 A1EGR 58 
A1EGR H381 H18 H  0 0 N N N N N N -23.065 27.550 6.300  7.132  -2.920 0.798  H381 A1EGR 59 
A1EGR H382 H19 H  0 0 N N N N N N -24.086 28.446 7.475  7.513  -1.206 1.093  H382 A1EGR 60 
A1EGR H391 H20 H  0 0 N N N N N N -24.595 25.971 7.501  9.281  -2.386 -0.246 H391 A1EGR 61 
A1EGR H392 H21 H  0 0 N N N N N N -22.887 25.643 7.951  8.071  -2.680 -1.519 H392 A1EGR 62 
A1EGR H413 H22 H  0 0 N N N N N N -24.557 25.868 11.161 9.367  -1.298 -3.068 H413 A1EGR 63 
A1EGR H411 H23 H  0 0 N N N N N N -25.231 25.051 9.710  9.759  0.368  -2.580 H411 A1EGR 64 
A1EGR H412 H24 H  0 0 N N N N N N -23.502 24.831 10.142 10.576 -1.005 -1.795 H412 A1EGR 65 
A1EGR H1   H25 H  0 1 N N N N N N -23.011 34.062 3.840  -1.638 -1.780 0.026  H1   A1EGR 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 
A1EGR C29 C23  SING N N 1  
A1EGR C24 C23  DOUB Y N 2  
A1EGR C24 C25  SING Y N 3  
A1EGR C23 C22  SING Y N 4  
A1EGR C25 C26  DOUB Y N 5  
A1EGR C22 C21  SING N N 6  
A1EGR C22 C27  DOUB Y N 7  
A1EGR C26 C27  SING Y N 8  
A1EGR C26 C28  SING N N 9  
A1EGR C21 N14  SING N N 10 
A1EGR C28 N37  TRIP N N 11 
A1EGR N19 C01  SING N N 12 
A1EGR N19 C13  DOUB N N 13 
A1EGR C02 C01  DOUB Y N 14 
A1EGR C02 C03  SING Y N 15 
A1EGR C01 C06  SING Y N 16 
A1EGR C03 C07  DOUB Y N 17 
A1EGR C03 C04  SING Y N 18 
A1EGR C07 N08  SING Y N 19 
A1EGR C06 CL11 SING N N 20 
A1EGR C06 C05  DOUB Y N 21 
A1EGR C04 C05  SING Y N 22 
A1EGR C04 N09  DOUB Y N 23 
A1EGR N14 C13  SING N N 24 
A1EGR N14 C15  SING N N 25 
A1EGR N08 N09  SING Y N 26 
A1EGR N08 C10  SING N N 27 
A1EGR C13 N12  SING N N 28 
A1EGR O20 C15  DOUB N N 29 
A1EGR C15 N16  SING N N 30 
A1EGR N12 C17  SING N N 31 
A1EGR N16 C17  SING N N 32 
A1EGR N16 C30  SING N N 33 
A1EGR C17 O18  DOUB N N 34 
A1EGR C30 C31  DOUB Y N 35 
A1EGR C30 C35  SING Y N 36 
A1EGR C31 N32  SING Y N 37 
A1EGR C35 C34  DOUB Y N 38 
A1EGR N32 C33  DOUB Y N 39 
A1EGR C34 C33  SING Y N 40 
A1EGR C34 O36  SING N N 41 
A1EGR C38 C39  SING N N 42 
A1EGR C38 O36  SING N N 43 
A1EGR C39 O40  SING N N 44 
A1EGR O40 C41  SING N N 45 
A1EGR C02 H021 SING N N 46 
A1EGR C05 H051 SING N N 47 
A1EGR C07 H071 SING N N 48 
A1EGR C10 H102 SING N N 49 
A1EGR C10 H103 SING N N 50 
A1EGR C10 H101 SING N N 51 
A1EGR C21 H211 SING N N 52 
A1EGR C21 H212 SING N N 53 
A1EGR C24 H241 SING N N 54 
A1EGR C25 H251 SING N N 55 
A1EGR C27 H271 SING N N 56 
A1EGR C29 H291 SING N N 57 
A1EGR C29 H292 SING N N 58 
A1EGR C29 H293 SING N N 59 
A1EGR C31 H311 SING N N 60 
A1EGR C33 H331 SING N N 61 
A1EGR C35 H351 SING N N 62 
A1EGR C38 H381 SING N N 63 
A1EGR C38 H382 SING N N 64 
A1EGR C39 H391 SING N N 65 
A1EGR C39 H392 SING N N 66 
A1EGR C41 H413 SING N N 67 
A1EGR C41 H411 SING N N 68 
A1EGR C41 H412 SING N N 69 
A1EGR N12 H1   SING N N 70 
# 
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 
A1EGR InChI            InChI                1.06  "InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)" 
A1EGR InChIKey         InChI                1.06  PAUITMPCLCEKRE-UHFFFAOYSA-N                                                                                                                                                                            
A1EGR SMILES_CANONICAL CACTVS               3.385 "COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O"                                                                                                                                 
A1EGR SMILES           CACTVS               3.385 "COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O"                                                                                                                                 
A1EGR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CN2/C(=N/c3cc4cn(nc4cc3Cl)C)/NC(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N"                                                                                                                              
A1EGR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CN2C(=Nc3cc4cn(nc4cc3Cl)C)NC(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EGR 
_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        "3-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-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 
A1EGR "Create component" 2024-12-02 PDBC 
A1EGR "Initial release"  2025-04-02 RCSB 
# 
