data_A1H64
# 
_chem_comp.id                                    A1H64 
_chem_comp.name                                  "6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 F2 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        428.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H64 
_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        9ETR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H64 C1  C1  C 0 1 N N N N N N 1.344  41.855 11.900 -6.872 1.342  -0.661 C1  A1H64 1  
A1H64 C2  C2  C 0 1 Y N N N N N 2.564  41.601 11.057 -5.569 0.690  -0.419 C2  A1H64 2  
A1H64 C3  C3  C 0 1 Y N N N N N 2.475  41.680 9.670  -4.631 0.621  -1.448 C3  A1H64 3  
A1H64 C7  C4  C 0 1 N N N N N N 8.452  41.032 8.764  0.466  -0.863 0.638  C7  A1H64 4  
A1H64 C8  C5  C 0 1 N N N N N N 9.698  39.865 7.039  1.972  -2.670 0.062  C8  A1H64 5  
A1H64 C9  C6  C 0 1 Y N N N N N 10.988 40.635 7.217  3.102  -1.736 -0.288 C9  A1H64 6  
A1H64 C10 C7  C 0 1 Y N N N N N 11.779 40.463 8.363  3.788  -1.901 -1.484 C10 A1H64 7  
A1H64 C11 C8  C 0 1 Y N N N N N 12.976 41.140 8.551  4.814  -1.067 -1.819 C11 A1H64 8  
A1H64 C12 C9  C 0 1 Y N N N N N 13.434 42.027 7.575  5.186  -0.028 -0.953 C12 A1H64 9  
A1H64 C13 C10 C 0 1 N N N N N N 15.046 43.517 6.865  6.559  1.767  -0.493 C13 A1H64 10 
A1H64 C14 C11 C 0 1 N N N N N N 16.336 44.244 7.064  7.695  2.675  -0.890 C14 A1H64 11 
A1H64 C15 C12 C 0 1 N N N N N N 14.289 43.800 5.564  5.864  1.981  0.781  C15 A1H64 12 
A1H64 C16 C13 C 0 1 Y N N N N N 12.648 42.226 6.378  4.491  0.142  0.259  C16 A1H64 13 
A1H64 C19 C14 C 0 1 N N N N N N 5.984  40.361 7.493  -1.727 -2.283 -0.535 C19 A1H64 14 
A1H64 C20 C15 C 0 1 Y N N N N N 4.763  41.074 10.972 -4.155 -0.409 1.040  C20 A1H64 15 
A1H64 F1  F1  F 0 1 N N N N N N 5.882  40.777 11.643 -3.927 -0.912 2.272  F1  A1H64 16 
A1H64 N5  N1  N 0 1 Y N N N N N 3.701  41.299 11.702 -5.302 0.180  0.780  N5  A1H64 17 
A1H64 O   O1  O 0 1 N N N N N N 0.241  42.003 11.386 -7.126 1.806  -1.756 O   A1H64 18 
A1H64 N   N2  N 0 1 N N N N N N 1.550  41.878 13.218 -7.783 1.418  0.330  N   A1H64 19 
A1H64 C   C16 C 0 1 N N N N N N 0.478  42.127 14.163 -9.075 2.065  0.089  C   A1H64 20 
A1H64 C5  C17 C 0 1 Y N N N N N 4.808  41.125 9.571  -3.166 -0.510 0.057  C5  A1H64 21 
A1H64 C4  C18 C 0 1 Y N N N N N 3.615  41.438 8.917  -3.411 0.013  -1.210 C4  A1H64 22 
A1H64 N1  N3  N 0 1 N N N N N N 6.026  40.863 8.871  -1.950 -1.125 0.343  N1  A1H64 23 
A1H64 C18 C19 C 0 1 N N N N N N 7.295  39.674 7.140  -0.422 -2.977 -0.138 C18 A1H64 24 
A1H64 N2  N4  N 0 1 N N N N N N 8.450  40.569 7.366  0.689  -2.020 -0.240 N2  A1H64 25 
A1H64 C6  C20 C 0 1 N N N N N N 7.165  41.760 9.085  -0.839 -0.169 0.241  C6  A1H64 26 
A1H64 C17 C21 C 0 1 Y N N N N N 11.463 41.519 6.253  3.443  -0.719 0.580  C17 A1H64 27 
A1H64 F   F2  F 0 1 N N N N N N 10.739 41.699 5.135  2.770  -0.565 1.741  F   A1H64 28 
A1H64 N4  N5  N 0 1 N N N N N N 13.128 43.115 5.422  4.847  1.160  1.122  N4  A1H64 29 
A1H64 O1  O2  O 0 1 N N N N N N 14.683 44.576 4.689  6.199  2.888  1.521  O1  A1H64 30 
A1H64 N3  N6  N 0 1 N N N N N N 14.630 42.698 7.773  6.198  0.797  -1.283 N3  A1H64 31 
A1H64 H1  H1  H 0 1 N N N N N N 1.539  41.924 9.190  -4.854 1.036  -2.419 H1  A1H64 32 
A1H64 H2  H2  H 0 1 N N N N N N 8.553  40.164 9.432  0.399  -1.198 1.673  H2  A1H64 33 
A1H64 H3  H3  H 0 1 N N N N N N 9.301  41.714 8.918  1.296  -0.163 0.536  H3  A1H64 34 
A1H64 H4  H4  H 0 1 N N N N N N 9.638  39.556 5.985  2.062  -3.584 -0.524 H4  A1H64 35 
A1H64 H5  H5  H 0 1 N N N N N N 9.753  38.973 7.680  2.016  -2.912 1.123  H5  A1H64 36 
A1H64 H6  H6  H 0 1 N N N N N N 11.444 39.778 9.128  3.506  -2.699 -2.155 H6  A1H64 37 
A1H64 H7  H7  H 0 1 N N N N N N 13.552 40.981 9.451  5.340  -1.207 -2.752 H7  A1H64 38 
A1H64 H8  H8  H 0 1 N N N N N N 16.776 43.953 8.029  8.086  2.365  -1.859 H8  A1H64 39 
A1H64 H9  H9  H 0 1 N N N N N N 17.031 43.986 6.251  7.335  3.701  -0.954 H9  A1H64 40 
A1H64 H10 H10 H 0 1 N N N N N N 16.150 45.328 7.058  8.487  2.613  -0.143 H10 A1H64 41 
A1H64 H11 H11 H 0 1 N N N N N N 5.819  41.203 6.805  -2.557 -2.982 -0.432 H11 A1H64 42 
A1H64 H12 H12 H 0 1 N N N N N N 5.159  39.640 7.395  -1.660 -1.947 -1.570 H12 A1H64 43 
A1H64 H13 H13 H 0 1 N N N N N N 2.474  41.718 13.566 -7.582 1.044  1.202  H13 A1H64 44 
A1H64 H14 H14 H 0 1 N N N N N N 0.878  42.099 15.187 -8.913 3.103  -0.200 H14 A1H64 45 
A1H64 H15 H15 H 0 1 N N N N N N 0.039  43.117 13.967 -9.600 1.543  -0.711 H15 A1H64 46 
A1H64 H16 H16 H 0 1 N N N N N N -0.297 41.354 14.051 -9.674 2.030  1.000  H16 A1H64 47 
A1H64 H17 H17 H 0 1 N N N N N N 3.580  41.491 7.839  -2.664 -0.051 -1.988 H17 A1H64 48 
A1H64 H18 H18 H 0 1 N N N N N N 7.271  39.381 6.080  -0.499 -3.336 0.888  H18 A1H64 49 
A1H64 H19 H19 H 0 1 N N N N N N 7.409  38.777 7.766  -0.240 -3.818 -0.806 H19 A1H64 50 
A1H64 H21 H21 H 0 1 N N N N N N 7.181  42.087 10.135 -1.021 0.673  0.909  H21 A1H64 51 
A1H64 H22 H22 H 0 1 N N N N N N 7.068  42.638 8.429  -0.762 0.191  -0.785 H22 A1H64 52 
A1H64 H23 H23 H 0 1 N N N N N N 12.591 43.255 4.590  4.373  1.284  1.960  H23 A1H64 53 
# 
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 
A1H64 O1  C15 DOUB N N 1  
A1H64 F   C17 SING N N 2  
A1H64 N4  C15 SING N N 3  
A1H64 N4  C16 SING N N 4  
A1H64 C15 C13 SING N N 5  
A1H64 C17 C16 DOUB Y N 6  
A1H64 C17 C9  SING Y N 7  
A1H64 C16 C12 SING Y N 8  
A1H64 C13 C14 SING N N 9  
A1H64 C13 N3  DOUB N N 10 
A1H64 C8  C9  SING N N 11 
A1H64 C8  N2  SING N N 12 
A1H64 C18 N2  SING N N 13 
A1H64 C18 C19 SING N N 14 
A1H64 C9  C10 DOUB Y N 15 
A1H64 N2  C7  SING N N 16 
A1H64 C19 N1  SING N N 17 
A1H64 C12 N3  SING N N 18 
A1H64 C12 C11 DOUB Y N 19 
A1H64 C10 C11 SING Y N 20 
A1H64 C7  C6  SING N N 21 
A1H64 N1  C6  SING N N 22 
A1H64 N1  C5  SING N N 23 
A1H64 C4  C5  DOUB Y N 24 
A1H64 C4  C3  SING Y N 25 
A1H64 C5  C20 SING Y N 26 
A1H64 C3  C2  DOUB Y N 27 
A1H64 C20 F1  SING N N 28 
A1H64 C20 N5  DOUB Y N 29 
A1H64 C2  N5  SING Y N 30 
A1H64 C2  C1  SING N N 31 
A1H64 O   C1  DOUB N N 32 
A1H64 C1  N   SING N N 33 
A1H64 N   C   SING N N 34 
A1H64 C3  H1  SING N N 35 
A1H64 C7  H2  SING N N 36 
A1H64 C7  H3  SING N N 37 
A1H64 C8  H4  SING N N 38 
A1H64 C8  H5  SING N N 39 
A1H64 C10 H6  SING N N 40 
A1H64 C11 H7  SING N N 41 
A1H64 C14 H8  SING N N 42 
A1H64 C14 H9  SING N N 43 
A1H64 C14 H10 SING N N 44 
A1H64 C19 H11 SING N N 45 
A1H64 C19 H12 SING N N 46 
A1H64 N   H13 SING N N 47 
A1H64 C   H14 SING N N 48 
A1H64 C   H15 SING N N 49 
A1H64 C   H16 SING N N 50 
A1H64 C4  H17 SING N N 51 
A1H64 C18 H18 SING N N 52 
A1H64 C18 H19 SING N N 53 
A1H64 C6  H21 SING N N 54 
A1H64 C6  H22 SING N N 55 
A1H64 N4  H23 SING N N 56 
# 
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 
A1H64 InChI            InChI                1.06  "InChI=1S/C21H22F2N6O2/c1-12-20(30)27-18-14(25-12)4-3-13(17(18)22)11-28-7-9-29(10-8-28)16-6-5-15(21(31)24-2)26-19(16)23/h3-6H,7-11H2,1-2H3,(H,24,31)(H,27,30)" 
A1H64 InChIKey         InChI                1.06  WXRCLFFPZXJCLS-UHFFFAOYSA-N                                                                                                                                    
A1H64 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O)Nc4c3F)c(F)n1"                                                                                                       
A1H64 SMILES           CACTVS               3.385 "CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O)Nc4c3F)c(F)n1"                                                                                                       
A1H64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=Nc2ccc(c(c2NC1=O)F)CN3CCN(CC3)c4ccc(nc4F)C(=O)NC"                                                                                                         
A1H64 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=Nc2ccc(c(c2NC1=O)F)CN3CCN(CC3)c4ccc(nc4F)C(=O)NC"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H64 
_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-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H64 "Create component" 2024-03-27 PDBE 
A1H64 "Initial release"  2024-12-04 RCSB 
# 
