data_A1EHU
# 
_chem_comp.id                                    A1EHU 
_chem_comp.name                                  "methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-12 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        350.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHU 
_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        9KTK 
_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 
A1EHU N1  N1  N 0 1 N N N N N N 0.753  -29.765 22.627 -0.706 2.942  0.968  N1  A1EHU 1  
A1EHU N3  N2  N 0 1 Y N N N N N -2.677 -33.019 21.718 0.572  -1.714 0.863  N3  A1EHU 2  
A1EHU C4  C1  C 0 1 Y N N N N N 0.057  -30.800 22.051 -0.015 1.784  0.724  C4  A1EHU 3  
A1EHU C5  C2  C 0 1 N N N N N N -1.911 -30.746 23.655 -1.624 0.246  1.871  C5  A1EHU 4  
A1EHU C6  C3  C 0 1 Y N N N N N -2.686 -29.464 23.505 -2.753 -0.022 0.909  C6  A1EHU 5  
A1EHU C7  C4  C 0 1 Y N N N N N -3.358 -28.932 24.610 -2.991 -1.309 0.466  C7  A1EHU 6  
A1EHU C8  C5  C 0 1 Y N N N N N -4.106 -27.763 24.488 -4.025 -1.557 -0.417 C8  A1EHU 7  
A1EHU C10 C6  C 0 1 Y N N N N N -3.481 -27.648 22.170 -4.588 0.774  -0.407 C10 A1EHU 8  
A1EHU C13 C7  C 0 1 Y N N N N N -2.839 -33.989 20.803 1.602  -2.403 0.358  C13 A1EHU 9  
A1EHU C15 C8  C 0 1 Y N N N N N -4.123 -35.786 19.905 2.734  -4.479 -0.015 C15 A1EHU 10 
A1EHU C17 C9  C 0 1 Y N N N N N -2.064 -35.222 18.843 3.713  -2.462 -0.861 C17 A1EHU 11 
A1EHU C1  C10 C 0 1 N N N N N N 3.209  -31.942 18.419 3.550  4.486  -0.449 C1  A1EHU 12 
A1EHU C11 C11 C 0 1 Y N N N N N -2.755 -28.814 22.287 -3.552 1.019  0.475  C11 A1EHU 13 
A1EHU C12 C12 C 0 1 Y N N N N N -1.593 -32.269 21.697 0.519  -0.406 0.714  C12 A1EHU 14 
A1EHU C14 C13 C 0 1 Y N N N N N -3.979 -34.803 20.832 1.676  -3.799 0.507  C14 A1EHU 15 
A1EHU C16 C14 C 0 1 Y N N N N N -3.172 -35.998 18.921 3.750  -3.812 -0.697 C16 A1EHU 16 
A1EHU C18 C15 C 0 1 Y N N N N N -1.866 -34.202 19.791 2.636  -1.724 -0.336 C18 A1EHU 17 
A1EHU C19 C16 C 0 1 Y N N N N N -0.581 -32.482 20.649 1.556  0.271  0.018  C19 A1EHU 18 
A1EHU C2  C17 C 0 1 N N N N N N 1.691  -31.328 20.182 1.921  2.769  -0.538 C2  A1EHU 19 
A1EHU C3  C18 C 0 1 Y N N N N N 0.478  -31.505 20.915 1.191  1.698  0.034  C3  A1EHU 20 
A1EHU C9  C19 C 0 1 Y N N N N N -4.153 -27.115 23.252 -4.823 -0.514 -0.857 C9  A1EHU 21 
A1EHU F   F1  F 0 1 N N N N N N -4.851 -25.965 23.085 -5.835 -0.755 -1.719 F   A1EHU 22 
A1EHU N2  N3  N 0 1 Y N N N N N -1.166 -31.237 22.479 -0.401 0.541  1.120  N2  A1EHU 23 
A1EHU N4  N4  N 0 1 Y N N N N N -0.763 -33.429 19.751 2.578  -0.397 -0.485 N4  A1EHU 24 
A1EHU O1  O1  O 0 1 N N N N N N 1.932  -32.082 19.075 2.852  3.417  0.192  O1  A1EHU 25 
A1EHU O2  O2  O 0 1 N N N N N N 2.532  -30.501 20.545 1.708  3.103  -1.689 O2  A1EHU 26 
A1EHU H1  H1  H 0 1 N N N N N N 0.250  -29.426 23.422 -1.543 2.914  1.459  H1  A1EHU 27 
A1EHU H2  H2  H 0 1 N N N N N N 1.654  -30.089 22.916 -0.358 3.790  0.653  H2  A1EHU 28 
A1EHU H3  H3  H 0 1 N N N N N N -2.626 -31.531 23.943 -1.878 1.099  2.500  H3  A1EHU 29 
A1EHU H4  H4  H 0 1 N N N N N N -1.184 -30.598 24.467 -1.464 -0.632 2.497  H4  A1EHU 30 
A1EHU H5  H5  H 0 1 N N N N N N -3.297 -29.431 25.566 -2.368 -2.122 0.809  H5  A1EHU 31 
A1EHU H6  H6  H 0 1 N N N N N N -4.642 -27.364 25.337 -4.211 -2.563 -0.764 H6  A1EHU 32 
A1EHU H7  H7  H 0 1 N N N N N N -3.525 -27.143 21.216 -5.213 1.587  -0.746 H7  A1EHU 33 
A1EHU H8  H8  H 0 1 N N N N N N -4.999 -36.416 19.936 2.786  -5.551 0.102  H8  A1EHU 34 
A1EHU H9  H9  H 0 1 N N N N N N -1.339 -35.385 18.059 4.508  -1.958 -1.391 H9  A1EHU 35 
A1EHU H10 H10 H 0 1 N N N N N N 3.250  -32.612 17.548 4.268  4.920  0.247  H10 A1EHU 36 
A1EHU H11 H11 H 0 1 N N N N N N 3.338  -30.901 18.087 4.077  4.104  -1.323 H11 A1EHU 37 
A1EHU H12 H12 H 0 1 N N N N N N 4.013  -32.205 19.122 2.837  5.250  -0.760 H12 A1EHU 38 
A1EHU H13 H13 H 0 1 N N N N N N -2.241 -29.219 21.428 -3.368 2.024  0.826  H13 A1EHU 39 
A1EHU H14 H14 H 0 1 N N N N N N -4.738 -34.650 21.585 0.897  -4.330 1.034  H14 A1EHU 40 
A1EHU H15 H15 H 0 1 N N N N N N -3.316 -36.794 18.205 4.578  -4.375 -1.101 H15 A1EHU 41 
# 
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 
A1EHU C1  O1  SING N N 1  
A1EHU C17 C16 DOUB Y N 2  
A1EHU C17 C18 SING Y N 3  
A1EHU C16 C15 SING Y N 4  
A1EHU O1  C2  SING N N 5  
A1EHU N4  C18 DOUB Y N 6  
A1EHU N4  C19 SING Y N 7  
A1EHU C18 C13 SING Y N 8  
A1EHU C15 C14 DOUB Y N 9  
A1EHU C2  O2  DOUB N N 10 
A1EHU C2  C3  SING N N 11 
A1EHU C19 C3  SING Y N 12 
A1EHU C19 C12 DOUB Y N 13 
A1EHU C13 C14 SING Y N 14 
A1EHU C13 N3  DOUB Y N 15 
A1EHU C3  C4  DOUB Y N 16 
A1EHU C12 N3  SING Y N 17 
A1EHU C12 N2  SING Y N 18 
A1EHU C4  N2  SING Y N 19 
A1EHU C4  N1  SING N N 20 
A1EHU C10 C11 DOUB Y N 21 
A1EHU C10 C9  SING Y N 22 
A1EHU C11 C6  SING Y N 23 
A1EHU N2  C5  SING N N 24 
A1EHU F   C9  SING N N 25 
A1EHU C9  C8  DOUB Y N 26 
A1EHU C6  C5  SING N N 27 
A1EHU C6  C7  DOUB Y N 28 
A1EHU C8  C7  SING Y N 29 
A1EHU N1  H1  SING N N 30 
A1EHU N1  H2  SING N N 31 
A1EHU C5  H3  SING N N 32 
A1EHU C5  H4  SING N N 33 
A1EHU C7  H5  SING N N 34 
A1EHU C8  H6  SING N N 35 
A1EHU C10 H7  SING N N 36 
A1EHU C15 H8  SING N N 37 
A1EHU C17 H9  SING N N 38 
A1EHU C1  H10 SING N N 39 
A1EHU C1  H11 SING N N 40 
A1EHU C1  H12 SING N N 41 
A1EHU C11 H13 SING N N 42 
A1EHU C14 H14 SING N N 43 
A1EHU C16 H15 SING N N 44 
# 
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 
A1EHU InChI            InChI                1.06  "InChI=1S/C19H15FN4O2/c1-26-19(25)15-16-18(23-14-5-3-2-4-13(14)22-16)24(17(15)21)10-11-6-8-12(20)9-7-11/h2-9H,10,21H2,1H3" 
A1EHU InChIKey         InChI                1.06  ZIRBXDWXWABLAI-UHFFFAOYSA-N                                                                                                
A1EHU SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1c(N)n(Cc2ccc(F)cc2)c3nc4ccccc4nc13"                                                                              
A1EHU SMILES           CACTVS               3.385 "COC(=O)c1c(N)n(Cc2ccc(F)cc2)c3nc4ccccc4nc13"                                                                              
A1EHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4ccc(cc4)F"                                                                              
A1EHU SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4ccc(cc4)F"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EHU 
_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        "methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHU "Create component" 2024-12-12 PDBC 
A1EHU "Initial release"  2025-06-25 RCSB 
# 
