data_A1EE4
# 
_chem_comp.id                                    A1EE4 
_chem_comp.name                                  Pydiflumetofen 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 Cl3 F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         WHG7I49FAK 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-06 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        426.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EE4 
_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        ? 
_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 
A1EE4 C11  C1  C  0 1 N N S N N N ? ? ? 0.661  2.257  -0.615 C11  A1EE4 1  
A1EE4 C12  C2  C  0 1 N N N N N N ? ? ? 1.309  1.881  0.718  C12  A1EE4 2  
A1EE4 C13  C3  C  0 1 N N N N N N ? ? ? -0.004 3.630  -0.490 C13  A1EE4 3  
A1EE4 C14  C4  C  0 1 Y N N N N N ? ? ? 2.068  0.588  0.561  C14  A1EE4 4  
A1EE4 C15  C5  C  0 1 N N N N N N ? ? ? -1.395 1.037  -0.147 C15  A1EE4 5  
A1EE4 C16  C6  C  0 1 Y N N N N N ? ? ? -2.411 0.029  -0.500 C16  A1EE4 6  
A1EE4 C17  C7  C  0 1 Y N N N N N ? ? ? 3.399  0.609  0.184  C17  A1EE4 7  
A1EE4 C18  C8  C  0 1 Y N N N N N ? ? ? 1.435  -0.618 0.799  C18  A1EE4 8  
A1EE4 C19  C9  C  0 1 Y N N N N N ? ? ? -3.559 -0.304 0.252  C19  A1EE4 9  
A1EE4 C20  C10 C  0 1 Y N N N N N ? ? ? -2.423 -0.761 -1.632 C20  A1EE4 10 
A1EE4 C21  C11 C  0 1 Y N N N N N ? ? ? 4.095  -0.578 0.040  C21  A1EE4 11 
A1EE4 C22  C12 C  0 1 Y N N N N N ? ? ? 2.131  -1.805 0.655  C22  A1EE4 12 
A1EE4 C23  C13 C  0 1 N N N N N N ? ? ? -3.966 0.310  1.567  C23  A1EE4 13 
A1EE4 C24  C14 C  0 1 Y N N N N N ? ? ? 3.460  -1.785 0.272  C24  A1EE4 14 
A1EE4 C25  C15 C  0 1 N N N N N N ? ? ? -0.861 1.128  -3.294 C25  A1EE4 15 
A1EE4 C26  C16 C  0 1 N N N N N N ? ? ? -3.918 -2.531 -2.568 C26  A1EE4 16 
A1EE4 F04  F1  F  0 1 N N N N N N ? ? ? -4.670 -0.632 2.325  F04  A1EE4 17 
A1EE4 F05  F2  F  0 1 N N N N N N ? ? ? -2.823 0.711  2.267  F05  A1EE4 18 
A1EE4 N08  N1  N  0 1 N N N N N N ? ? ? -0.349 1.256  -0.967 N08  A1EE4 19 
A1EE4 N09  N2  N  0 1 Y N N N N N ? ? ? -3.515 -1.538 -1.569 N09  A1EE4 20 
A1EE4 N10  N3  N  0 1 Y N N N N N ? ? ? -4.206 -1.237 -0.390 N10  A1EE4 21 
A1EE4 O06  O1  O  0 1 N N N N N N ? ? ? -0.225 0.518  -2.169 O06  A1EE4 22 
A1EE4 O07  O2  O  0 1 N N N N N N ? ? ? -1.501 1.671  0.886  O07  A1EE4 23 
A1EE4 CL01 CL1 CL 0 0 N N N N N N ? ? ? 4.195  2.123  -0.108 CL01 A1EE4 24 
A1EE4 CL02 CL2 CL 0 0 N N N N N N ? ? ? -0.233 -0.643 1.280  CL02 A1EE4 25 
A1EE4 CL03 CL3 CL 0 0 N N N N N N ? ? ? 4.334  -3.274 0.091  CL03 A1EE4 26 
A1EE4 H1   H1  H  0 1 N N N N N N ? ? ? 1.424  2.293  -1.393 H1   A1EE4 27 
A1EE4 H2   H2  H  0 1 N N N N N N ? ? ? 1.996  2.671  1.024  H2   A1EE4 28 
A1EE4 H3   H3  H  0 1 N N N N N N ? ? ? 0.536  1.759  1.477  H3   A1EE4 29 
A1EE4 H4   H4  H  0 1 N N N N N N ? ? ? -0.466 3.898  -1.441 H4   A1EE4 30 
A1EE4 H5   H5  H  0 1 N N N N N N ? ? ? -0.767 3.594  0.287  H5   A1EE4 31 
A1EE4 H6   H6  H  0 1 N N N N N N ? ? ? 0.748  4.375  -0.229 H6   A1EE4 32 
A1EE4 H7   H7  H  0 1 N N N N N N ? ? ? -1.688 -0.754 -2.424 H7   A1EE4 33 
A1EE4 H8   H8  H  0 1 N N N N N N ? ? ? 5.134  -0.562 -0.255 H8   A1EE4 34 
A1EE4 H9   H9  H  0 1 N N N N N N ? ? ? 1.637  -2.747 0.841  H9   A1EE4 35 
A1EE4 H10  H10 H  0 1 N N N N N N ? ? ? -4.601 1.176  1.383  H10  A1EE4 36 
A1EE4 H11  H11 H  0 1 N N N N N N ? ? ? -0.721 0.502  -4.175 H11  A1EE4 37 
A1EE4 H12  H12 H  0 1 N N N N N N ? ? ? -1.926 1.240  -3.093 H12  A1EE4 38 
A1EE4 H13  H13 H  0 1 N N N N N N ? ? ? -0.420 2.109  -3.472 H13  A1EE4 39 
A1EE4 H14  H14 H  0 1 N N N N N N ? ? ? -3.478 -3.497 -2.319 H14  A1EE4 40 
A1EE4 H15  H15 H  0 1 N N N N N N ? ? ? -5.005 -2.619 -2.576 H15  A1EE4 41 
A1EE4 H16  H16 H  0 1 N N N N N N ? ? ? -3.572 -2.217 -3.553 H16  A1EE4 42 
# 
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 
A1EE4 C25  O06  SING N N 1  
A1EE4 F05  C23  SING N N 2  
A1EE4 O07  C15  DOUB N N 3  
A1EE4 C23  F04  SING N N 4  
A1EE4 C23  C19  SING N N 5  
A1EE4 O06  N08  SING N N 6  
A1EE4 C15  N08  SING N N 7  
A1EE4 C15  C16  SING N N 8  
A1EE4 C13  C11  SING N N 9  
A1EE4 N08  C11  SING N N 10 
A1EE4 C19  C16  SING Y N 11 
A1EE4 C19  N10  DOUB Y N 12 
A1EE4 C16  C20  DOUB Y N 13 
A1EE4 CL02 C18  SING N N 14 
A1EE4 C11  C12  SING N N 15 
A1EE4 N10  N09  SING Y N 16 
A1EE4 C20  N09  SING Y N 17 
A1EE4 C12  C14  SING N N 18 
A1EE4 N09  C26  SING N N 19 
A1EE4 C18  C14  DOUB Y N 20 
A1EE4 C18  C22  SING Y N 21 
A1EE4 C14  C17  SING Y N 22 
A1EE4 C22  C24  DOUB Y N 23 
A1EE4 C17  CL01 SING N N 24 
A1EE4 C17  C21  DOUB Y N 25 
A1EE4 C24  C21  SING Y N 26 
A1EE4 C24  CL03 SING N N 27 
A1EE4 C11  H1   SING N N 28 
A1EE4 C12  H2   SING N N 29 
A1EE4 C12  H3   SING N N 30 
A1EE4 C13  H4   SING N N 31 
A1EE4 C13  H5   SING N N 32 
A1EE4 C13  H6   SING N N 33 
A1EE4 C20  H7   SING N N 34 
A1EE4 C21  H8   SING N N 35 
A1EE4 C22  H9   SING N N 36 
A1EE4 C23  H10  SING N N 37 
A1EE4 C25  H11  SING N N 38 
A1EE4 C25  H12  SING N N 39 
A1EE4 C25  H13  SING N N 40 
A1EE4 C26  H14  SING N N 41 
A1EE4 C26  H15  SING N N 42 
A1EE4 C26  H16  SING N N 43 
# 
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 
A1EE4 InChI            InChI                1.06  "InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3/t8-/m0/s1" 
A1EE4 InChIKey         InChI                1.06  DGOAXBPOVUPPEB-QMMMGPOBSA-N                                                                                                         
A1EE4 SMILES_CANONICAL CACTVS               3.385 "CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c2cn(C)nc2C(F)F"                                                                             
A1EE4 SMILES           CACTVS               3.385 "CON([CH](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c2cn(C)nc2C(F)F"                                                                               
A1EE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](Cc1c(cc(cc1Cl)Cl)Cl)N(C(=O)c2cn(nc2C(F)F)C)OC"                                                                             
A1EE4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1c(cc(cc1Cl)Cl)Cl)N(C(=O)c2cn(nc2C(F)F)C)OC"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EE4 
_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-[bis(fluoranyl)methyl]-~{N}-methoxy-1-methyl-~{N}-[(2~{S})-1-[2,4,6-tris(chloranyl)phenyl]propan-2-yl]pyrazole-4-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 
A1EE4 "Create component"   2024-11-06 PDBC 
A1EE4 "Modify coordinates" 2025-08-25 RCSB 
A1EE4 "Initial release"    2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EE4 
_pdbx_chem_comp_synonyms.name         WHG7I49FAK 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
