data_A1EQH
# 
_chem_comp.id                                    A1EQH 
_chem_comp.name                                  "3-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3H-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 F2 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-15 
_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                        445.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQH 
_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        9M3R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EQH C10 C1  C 0 1 N N N N N N -56.926 10.380 -14.108 -8.106  -0.903 -0.991 C10 A1EQH 1  
A1EQH C11 C2  C 0 1 N N N N N N -56.644 9.471  -12.903 -9.249  -0.206 -1.731 C11 A1EQH 2  
A1EQH C13 C3  C 0 1 Y N N N N N -58.850 11.659 -17.704 -4.524  -2.126 0.861  C13 A1EQH 3  
A1EQH C15 C4  C 0 1 Y N N N N N -60.967 11.260 -16.728 -3.445  -0.074 0.243  C15 A1EQH 4  
A1EQH C16 C5  C 0 1 Y N N N N N -63.381 12.702 -18.055 -0.128  0.914  -0.347 C16 A1EQH 5  
A1EQH C17 C6  C 0 1 Y N N N N N -64.390 13.026 -18.941 1.172   0.902  0.118  C17 A1EQH 6  
A1EQH C18 C7  C 0 1 Y N N N N N -65.639 10.911 -21.778 3.992   2.222  0.455  C18 A1EQH 7  
A1EQH C19 C8  C 0 1 Y N N N N N -65.858 10.276 -22.992 5.017   2.329  -0.465 C19 A1EQH 8  
A1EQH C20 C9  C 0 1 Y N N N N N -66.996 10.541 -23.737 5.756   1.212  -0.812 C20 A1EQH 9  
A1EQH N   N1  N 0 1 N N N N N N -62.336 11.134 -16.503 -2.507  0.943  0.079  N   A1EQH 10 
A1EQH C   C10 C 0 1 Y N N N N N -67.930 11.438 -23.237 5.471   -0.013 -0.238 C   A1EQH 11 
A1EQH O   O1  O 0 1 N N N N N N -69.569 10.929 -25.163 7.508   -1.489 0.224  O   A1EQH 12 
A1EQH C1  C11 C 0 1 Y N N N N N -67.737 12.059 -22.014 4.448   -0.126 0.683  C1  A1EQH 13 
A1EQH C12 C12 C 0 1 Y N N N N N -58.188 11.263 -16.562 -5.692  -1.703 0.246  C12 A1EQH 14 
A1EQH C14 C13 C 0 1 Y N N N N N -60.225 11.674 -17.835 -3.403  -1.316 0.861  C14 A1EQH 15 
A1EQH C2  C14 C 0 1 Y N N N N N -66.588 11.792 -21.292 3.704   0.993  1.032  C2  A1EQH 16 
A1EQH C3  C15 C 0 1 Y N N N N N -65.399 12.113 -19.198 1.420   0.899  1.483  C3  A1EQH 17 
A1EQH C4  C16 C 0 1 Y N N N N N -65.409 10.883 -18.562 0.363   0.910  2.381  C4  A1EQH 18 
A1EQH C5  C17 C 0 1 Y N N N N N -64.401 10.564 -17.674 -0.938  0.923  1.917  C5  A1EQH 19 
A1EQH C6  C18 C 0 1 Y N N N N N -63.382 11.466 -17.430 -1.186  0.925  0.551  C6  A1EQH 20 
A1EQH C7  C19 C 0 1 N N N N N N -62.562 10.663 -15.202 -3.083  1.946  -0.610 C7  A1EQH 21 
A1EQH C8  C20 C 0 1 Y N N N N N -60.347 10.849 -15.577 -4.618  0.355  -0.377 C8  A1EQH 22 
A1EQH C9  C21 C 0 1 Y N N N N N -58.956 10.857 -15.477 -5.744  -0.464 -0.374 C9  A1EQH 23 
A1EQH F   F1  F 0 1 N N N N N N -58.103 12.070 -18.758 -4.483  -3.332 1.468  F   A1EQH 24 
A1EQH N1  N2  N 0 1 N N N N N N -61.322 10.494 -14.652 -4.357  1.623  -0.901 N1  A1EQH 25 
A1EQH N2  N3  N 0 1 N N N N N N -58.381 10.446 -14.309 -6.923  -0.039 -0.995 N2  A1EQH 26 
A1EQH O1  O2  O 0 1 N N N N N N -70.392 11.934 -23.145 5.487   -2.497 -0.847 O1  A1EQH 27 
A1EQH O2  O3  O 0 1 N N N N N N -66.432 12.449 -20.073 2.700   0.886  1.941  O2  A1EQH 28 
A1EQH O3  O4  O 0 1 N N N N N N -63.639 10.426 -14.690 -2.535  2.987  -0.923 O3  A1EQH 29 
A1EQH S   S1  S 0 1 N N N N N N -69.340 11.824 -24.080 6.415   -1.433 -0.683 S   A1EQH 30 
A1EQH H1  H1  H 0 1 N N N N N N -56.445 9.966  -15.006 -8.407  -1.102 0.038  H1  A1EQH 31 
A1EQH H2  H2  H 0 1 N N N N N N -56.532 11.388 -13.913 -7.871  -1.843 -1.489 H2  A1EQH 32 
A1EQH H3  H3  H 0 1 N N N N N N -55.559 9.409  -12.736 -9.485  0.735  -1.233 H3  A1EQH 33 
A1EQH H4  H4  H 0 1 N N N N N N -57.129 9.888  -12.008 -8.948  -0.007 -2.760 H4  A1EQH 34 
A1EQH H5  H5  H 0 1 N N N N N N -57.043 8.465  -13.101 -10.130 -0.849 -1.728 H5  A1EQH 35 
A1EQH H6  H6  H 0 1 N N N N N N -62.593 13.411 -17.850 -0.321  0.920  -1.410 H6  A1EQH 36 
A1EQH H7  H7  H 0 1 N N N N N N -64.392 13.988 -19.432 1.996   0.893  -0.580 H7  A1EQH 37 
A1EQH H8  H8  H 0 1 N N N N N N -64.736 10.719 -21.218 3.418   3.095  0.728  H8  A1EQH 38 
A1EQH H9  H9  H 0 1 N N N N N N -65.132 9.566  -23.361 5.241   3.285  -0.914 H9  A1EQH 39 
A1EQH H10 H10 H 0 1 N N N N N N -67.154 10.058 -24.690 6.556   1.298  -1.532 H10 A1EQH 40 
A1EQH H12 H12 H 0 1 N N N N N N -68.477 12.745 -21.628 4.226   -1.083 1.130  H12 A1EQH 41 
A1EQH H13 H13 H 0 1 N N N N N N -57.109 11.268 -16.512 -6.564  -2.341 0.250  H13 A1EQH 42 
A1EQH H14 H14 H 0 1 N N N N N N -60.703 11.991 -18.750 -2.496  -1.650 1.342  H14 A1EQH 43 
A1EQH H15 H15 H 0 1 N N N N N N -66.202 10.176 -18.760 0.556   0.908  3.444  H15 A1EQH 44 
A1EQH H16 H16 H 0 1 N N N N N N -64.409 9.609  -17.170 -1.761  0.932  2.616  H16 A1EQH 45 
A1EQH H17 H17 H 0 1 N N N N N N -61.143 10.165 -13.725 -4.986  2.176  -1.390 H17 A1EQH 46 
A1EQH H18 H18 H 0 1 N N N N N N -58.729 11.060 -13.601 -6.957  0.828  -1.428 H18 A1EQH 47 
A1EQH F1  F2  F 0 1 N Y N N N N -68.641 12.946 -24.749 7.045   -1.150 -2.137 F1  A1EQH 48 
# 
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 
A1EQH O   S   DOUB N N 1  
A1EQH S   C   SING N N 2  
A1EQH S   O1  DOUB N N 3  
A1EQH C20 C   DOUB Y N 4  
A1EQH C20 C19 SING Y N 5  
A1EQH C   C1  SING Y N 6  
A1EQH C19 C18 DOUB Y N 7  
A1EQH C1  C2  DOUB Y N 8  
A1EQH C18 C2  SING Y N 9  
A1EQH C2  O2  SING N N 10 
A1EQH O2  C3  SING N N 11 
A1EQH C3  C17 DOUB Y N 12 
A1EQH C3  C4  SING Y N 13 
A1EQH C17 C16 SING Y N 14 
A1EQH F   C13 SING N N 15 
A1EQH C4  C5  DOUB Y N 16 
A1EQH C16 C6  DOUB Y N 17 
A1EQH C14 C13 DOUB Y N 18 
A1EQH C14 C15 SING Y N 19 
A1EQH C13 C12 SING Y N 20 
A1EQH C5  C6  SING Y N 21 
A1EQH C6  N   SING N N 22 
A1EQH C15 N   SING N N 23 
A1EQH C15 C8  DOUB Y N 24 
A1EQH C12 C9  DOUB Y N 25 
A1EQH N   C7  SING N N 26 
A1EQH C8  C9  SING Y N 27 
A1EQH C8  N1  SING N N 28 
A1EQH C9  N2  SING N N 29 
A1EQH C7  O3  DOUB N N 30 
A1EQH C7  N1  SING N N 31 
A1EQH N2  C10 SING N N 32 
A1EQH C10 C11 SING N N 33 
A1EQH C10 H1  SING N N 34 
A1EQH C10 H2  SING N N 35 
A1EQH C11 H3  SING N N 36 
A1EQH C11 H4  SING N N 37 
A1EQH C11 H5  SING N N 38 
A1EQH C16 H6  SING N N 39 
A1EQH C17 H7  SING N N 40 
A1EQH C18 H8  SING N N 41 
A1EQH C19 H9  SING N N 42 
A1EQH C20 H10 SING N N 43 
A1EQH C1  H12 SING N N 44 
A1EQH C12 H13 SING N N 45 
A1EQH C14 H14 SING N N 46 
A1EQH C4  H15 SING N N 47 
A1EQH C5  H16 SING N N 48 
A1EQH N1  H17 SING N N 49 
A1EQH N2  H18 SING N N 50 
A1EQH S   F1  SING N N 51 
# 
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 
A1EQH InChI            InChI                1.06  "InChI=1S/C21H17F2N3O4S/c1-2-24-18-10-13(22)11-19-20(18)25-21(27)26(19)14-6-8-15(9-7-14)30-16-4-3-5-17(12-16)31(23,28)29/h3-12,24H,2H2,1H3,(H,25,27)" 
A1EQH InChIKey         InChI                1.06  SOZNBDVDUWCDFT-UHFFFAOYSA-N                                                                                                                           
A1EQH SMILES_CANONICAL CACTVS               3.385 "CCNc1cc(F)cc2N(C(=O)Nc12)c3ccc(Oc4cccc(c4)[S](F)(=O)=O)cc3"                                                                                          
A1EQH SMILES           CACTVS               3.385 "CCNc1cc(F)cc2N(C(=O)Nc12)c3ccc(Oc4cccc(c4)[S](F)(=O)=O)cc3"                                                                                          
A1EQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNc1cc(cc2c1NC(=O)N2c3ccc(cc3)Oc4cccc(c4)S(=O)(=O)F)F"                                                                                              
A1EQH SMILES           "OpenEye OEToolkits" 2.0.7 "CCNc1cc(cc2c1NC(=O)N2c3ccc(cc3)Oc4cccc(c4)S(=O)(=O)F)F"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EQH 
_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-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EQH "Create component" 2025-05-15 PDBC 
A1EQH "Initial release"  2025-06-25 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EQH 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
