data_A1EKV
# 
_chem_comp.id                                    A1EKV 
_chem_comp.name                                  "3-[bis(fluoranyl)methyl]-~{N}-cyclopropyl-~{N}-[2-(2,4-dichlorophenyl)prop-2-enyl]-5-fluoranyl-1-methyl-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 Cl2 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-26 
_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                        418.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKV 
_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        9LIG 
_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 
A1EKV N1  N1  N  0 1 N N N N N N 135.274 144.050 153.719 0.622  -1.447 -0.326 N1  A1EKV 1  
A1EKV N3  N2  N  0 1 Y N N N N N 139.279 146.240 154.460 3.916  1.574  0.010  N3  A1EKV 2  
A1EKV C4  C1  C  0 1 Y N N N N N 133.794 143.307 156.778 -2.709 0.735  -1.975 C4  A1EKV 3  
A1EKV C5  C2  C  0 1 Y N N N N N 133.893 143.857 158.039 -4.082 0.675  -1.858 C5  A1EKV 4  
A1EKV C6  C3  C  0 1 Y N N N N N 133.281 145.061 158.291 -4.666 0.465  -0.620 C6  A1EKV 5  
A1EKV C7  C4  C  0 1 Y N N N N N 132.573 145.734 157.317 -3.877 0.315  0.507  C7  A1EKV 6  
A1EKV C8  C5  C  0 1 Y N N N N N 132.487 145.166 156.060 -2.501 0.373  0.403  C8  A1EKV 7  
A1EKV C10 C6  C  0 1 Y N N N N N 137.200 145.396 154.426 2.756  -0.295 -0.041 C10 A1EKV 8  
A1EKV C13 C7  C  0 1 N N N N N N 137.825 147.420 152.887 2.300  1.362  1.913  C13 A1EKV 9  
A1EKV C15 C8  C  0 1 N N N N N N 136.045 142.833 153.732 -0.366 -2.446 0.089  C15 A1EKV 10 
A1EKV C17 C9  C  0 1 N N N N N N 135.707 141.803 152.700 0.112  -3.892 0.240  C17 A1EKV 11 
A1EKV C1  C10 C  0 1 N N N N N N 133.864 143.975 153.337 0.334  -0.557 -1.454 C1  A1EKV 12 
A1EKV C2  C11 C  0 1 N N N N N N 132.999 143.368 154.412 -0.435 0.643  -0.963 C2  A1EKV 13 
A1EKV C3  C12 C  0 1 Y N N N N N 133.092 143.958 155.769 -1.907 0.579  -0.844 C3  A1EKV 14 
A1EKV CL1 CL1 CL 0 0 N N N N N N 131.590 146.017 154.849 -1.512 0.185  1.817  CL1 A1EKV 15 
A1EKV CL2 CL2 CL 0 0 N N N N N N 133.393 145.758 159.875 -6.395 0.392  -0.481 CL2 A1EKV 16 
A1EKV C9  C13 C  0 1 N N N N N N 135.790 145.260 154.031 1.793  -1.343 0.333  C9  A1EKV 17 
A1EKV O1  O1  O  0 1 N N N N N N 135.095 146.271 153.992 2.053  -2.115 1.236  O1  A1EKV 18 
A1EKV C11 C14 C  0 1 Y N N N N N 137.964 144.681 155.341 3.602  -0.308 -1.138 C11 A1EKV 19 
A1EKV N2  N3  N  0 1 Y N N N N N 139.192 145.207 155.334 4.312  0.833  -1.109 N2  A1EKV 20 
A1EKV C12 C15 C  0 1 Y N N N N N 138.080 146.365 153.905 2.993  0.914  0.652  C12 A1EKV 21 
A1EKV F1  F1  F  0 1 N N N N N N 136.538 147.841 152.981 2.095  2.746  1.866  F1  A1EKV 22 
A1EKV F2  F2  F  0 1 N N N N N N 138.580 148.512 153.166 1.066  0.712  2.023  F2  A1EKV 23 
A1EKV C14 C16 C  0 1 N N N N N N 140.342 144.793 156.120 5.328  1.233  -2.085 C14 A1EKV 24 
A1EKV F3  F3  F  0 1 N N N N N N 137.630 143.650 156.122 3.696  -1.287 -2.065 F3  A1EKV 25 
A1EKV C16 C17 C  0 1 N N N N N N 136.974 142.567 152.590 -0.209 -3.058 1.482  C16 A1EKV 26 
A1EKV C18 C18 C  0 1 N N N N N N 132.208 142.338 154.197 0.209  1.755  -0.639 C18 A1EKV 27 
A1EKV H1  H1  H  0 1 N N N N N N 134.268 142.359 156.571 -2.255 0.899  -2.942 H1  A1EKV 28 
A1EKV H2  H2  H  0 1 N N N N N N 134.443 143.349 158.817 -4.703 0.792  -2.734 H2  A1EKV 29 
A1EKV H3  H3  H  0 1 N N N N N N 132.098 146.680 157.531 -4.338 0.152  1.470  H3  A1EKV 30 
A1EKV H4  H4  H  0 1 N N N N N N 138.046 147.024 151.885 2.919  1.116  2.775  H4  A1EKV 31 
A1EKV H5  H5  H  0 1 N N N N N N 136.362 142.449 154.713 -1.380 -2.287 -0.280 H5  A1EKV 32 
A1EKV H6  H6  H  0 1 N N N N N N 134.890 141.988 151.986 -0.588 -4.684 -0.030 H6  A1EKV 33 
A1EKV H7  H7  H  0 1 N N N N N N 135.731 140.735 152.962 1.161  -4.100 0.029  H7  A1EKV 34 
A1EKV H8  H8  H  0 1 N N N N N N 133.502 144.992 153.127 1.270  -0.229 -1.906 H8  A1EKV 35 
A1EKV H9  H9  H  0 1 N N N N N N 133.778 143.361 152.428 -0.260 -1.091 -2.196 H9  A1EKV 36 
A1EKV H10 H10 H  0 1 N N N N N N 141.203 145.432 155.876 6.304  0.868  -1.764 H10 A1EKV 37 
A1EKV H11 H11 H  0 1 N N N N N N 140.107 144.887 157.191 5.084  0.809  -3.059 H11 A1EKV 38 
A1EKV H12 H12 H  0 1 N N N N N N 140.586 143.746 155.889 5.353  2.321  -2.158 H12 A1EKV 39 
A1EKV H13 H13 H  0 1 N N N N N N 137.936 142.064 152.770 0.629  -2.717 2.090  H13 A1EKV 40 
A1EKV H14 H14 H  0 1 N N N N N N 137.096 143.317 151.795 -1.120 -3.302 2.031  H14 A1EKV 41 
A1EKV H15 H15 H  0 1 N N N N N N 131.628 141.924 155.008 -0.342 2.615  -0.287 H15 A1EKV 42 
A1EKV H16 H16 H  0 1 N N N N N N 132.139 141.907 153.209 1.284  1.802  -0.726 H16 A1EKV 43 
# 
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 
A1EKV C16 C17 SING N N 1  
A1EKV C16 C15 SING N N 2  
A1EKV C17 C15 SING N N 3  
A1EKV C13 F1  SING N N 4  
A1EKV C13 F2  SING N N 5  
A1EKV C13 C12 SING N N 6  
A1EKV C1  N1  SING N N 7  
A1EKV C1  C2  SING N N 8  
A1EKV N1  C15 SING N N 9  
A1EKV N1  C9  SING N N 10 
A1EKV C12 C10 SING Y N 11 
A1EKV C12 N3  DOUB Y N 12 
A1EKV O1  C9  DOUB N N 13 
A1EKV C9  C10 SING N N 14 
A1EKV C18 C2  DOUB N N 15 
A1EKV C2  C3  SING N N 16 
A1EKV C10 C11 DOUB Y N 17 
A1EKV N3  N2  SING Y N 18 
A1EKV CL1 C8  SING N N 19 
A1EKV N2  C11 SING Y N 20 
A1EKV N2  C14 SING N N 21 
A1EKV C11 F3  SING N N 22 
A1EKV C3  C8  DOUB Y N 23 
A1EKV C3  C4  SING Y N 24 
A1EKV C8  C7  SING Y N 25 
A1EKV C4  C5  DOUB Y N 26 
A1EKV C7  C6  DOUB Y N 27 
A1EKV C5  C6  SING Y N 28 
A1EKV C6  CL2 SING N N 29 
A1EKV C4  H1  SING N N 30 
A1EKV C5  H2  SING N N 31 
A1EKV C7  H3  SING N N 32 
A1EKV C13 H4  SING N N 33 
A1EKV C15 H5  SING N N 34 
A1EKV C17 H6  SING N N 35 
A1EKV C17 H7  SING N N 36 
A1EKV C1  H8  SING N N 37 
A1EKV C1  H9  SING N N 38 
A1EKV C14 H10 SING N N 39 
A1EKV C14 H11 SING N N 40 
A1EKV C14 H12 SING N N 41 
A1EKV C16 H13 SING N N 42 
A1EKV C16 H14 SING N N 43 
A1EKV C18 H15 SING N N 44 
A1EKV C18 H16 SING N N 45 
# 
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 
A1EKV InChI            InChI                1.06  "InChI=1S/C18H16Cl2F3N3O/c1-9(12-6-3-10(19)7-13(12)20)8-26(11-4-5-11)18(27)14-15(16(21)22)24-25(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3" 
A1EKV InChIKey         InChI                1.06  RLCQQUQJUHSLLN-UHFFFAOYSA-N                                                                                                             
A1EKV SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C(F)F)c(c1F)C(=O)N(CC(=C)c2ccc(Cl)cc2Cl)C3CC3"                                                                                   
A1EKV SMILES           CACTVS               3.385 "Cn1nc(C(F)F)c(c1F)C(=O)N(CC(=C)c2ccc(Cl)cc2Cl)C3CC3"                                                                                   
A1EKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(c(n1)C(F)F)C(=O)N(CC(=C)c2ccc(cc2Cl)Cl)C3CC3)F"                                                                                 
A1EKV SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(c(n1)C(F)F)C(=O)N(CC(=C)c2ccc(cc2Cl)Cl)C3CC3)F"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EKV 
_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}-cyclopropyl-~{N}-[2-(2,4-dichlorophenyl)prop-2-enyl]-5-fluoranyl-1-methyl-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 
A1EKV "Create component" 2025-01-26 PDBC 
A1EKV "Initial release"  2025-09-03 RCSB 
# 
