data_A1IV8
# 
_chem_comp.id                                    A1IV8 
_chem_comp.name                                  "~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 Cl F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-06 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        402.847 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IV8 
_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        9HLY 
_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 
A1IV8 C1  C1  C  0 1 N N N N N N 34.752 36.323 14.306 -4.203 0.532  -2.112 C1  A1IV8 1  
A1IV8 C3  C2  C  0 1 N N N N N N 32.614 34.113 13.734 -2.387 -0.429 -0.170 C3  A1IV8 2  
A1IV8 C6  C3  C  0 1 N N N N N N 29.096 35.252 13.752 0.389  -2.893 0.185  C6  A1IV8 3  
A1IV8 C10 C4  C  0 1 Y N N N N N 28.631 34.607 17.452 3.063  -0.268 -0.151 C10 A1IV8 4  
A1IV8 C12 C5  C  0 1 Y N N N N N 28.987 34.240 19.786 5.411  -0.257 0.341  C12 A1IV8 5  
A1IV8 C13 C6  C  0 1 Y N N N N N 27.719 33.728 19.918 5.445  1.111  0.145  C13 A1IV8 6  
A1IV8 C14 C7  C  0 1 Y N N N N N 26.919 33.666 18.804 4.291  1.793  -0.199 C14 A1IV8 7  
A1IV8 C15 C8  C  0 1 Y N N N N N 27.351 34.094 17.569 3.100  1.106  -0.347 C15 A1IV8 8  
A1IV8 C18 C9  C  0 1 Y N N N N N 35.179 31.508 12.906 -5.302 1.373  1.374  C18 A1IV8 9  
A1IV8 C19 C10 C  0 1 Y N N N N N 35.413 30.960 14.148 -4.859 2.683  1.344  C19 A1IV8 10 
A1IV8 O1  O1  O  0 1 N N N N N N 33.907 36.079 13.172 -3.344 -0.607 -2.382 O1  A1IV8 11 
A1IV8 C2  C11 C  0 1 N N N N N N 32.788 35.406 13.405 -2.475 -0.961 -1.415 C2  A1IV8 12 
A1IV8 C4  C12 C  0 1 N N N N N N 31.163 33.930 13.959 -1.307 -1.089 0.565  C4  A1IV8 13 
A1IV8 O2  O2  O  0 1 N N N N N N 30.597 32.910 14.345 -0.981 -0.826 1.707  O2  A1IV8 14 
A1IV8 N1  N1  N  0 1 N N N N N N 30.558 35.093 13.672 -0.726 -2.027 -0.205 N1  A1IV8 15 
A1IV8 C5  C13 C  0 1 N N N N N N 31.491 36.137 13.310 -1.407 -2.026 -1.506 C5  A1IV8 16 
A1IV8 C7  C14 C  0 1 N N N N N N 28.428 34.617 12.532 0.015  -3.669 1.449  C7  A1IV8 17 
A1IV8 C8  C15 C  0 1 N N N N N N 28.712 36.730 13.802 0.690  -3.878 -0.947 C8  A1IV8 18 
A1IV8 C9  C16 C  0 1 N N N N N N 28.567 34.560 15.019 1.609  -2.050 0.455  C9  A1IV8 19 
A1IV8 O3  O3  O  0 1 N N N N N N 27.768 33.636 14.939 2.364  -2.348 1.356  O3  A1IV8 20 
A1IV8 N2  N2  N  0 1 N N N N N N 29.059 35.032 16.177 1.861  -0.966 -0.305 N2  A1IV8 21 
A1IV8 C11 C17 C  0 1 Y N N N N N 29.453 34.678 18.563 4.224  -0.948 0.194  C11 A1IV8 22 
A1IV8 CL1 CL1 CL 0 0 N N N N N N 25.303 33.041 18.940 4.338  3.511  -0.444 CL1 A1IV8 23 
A1IV8 C16 C18 C  0 1 Y N N N N N 33.601 33.024 13.874 -3.247 0.656  0.361  C16 A1IV8 24 
A1IV8 C17 C19 C  0 1 Y N N N N N 34.272 32.540 12.759 -4.504 0.359  0.886  C17 A1IV8 25 
A1IV8 C20 C20 C  0 1 Y N N N N N 34.755 31.425 15.258 -3.615 2.987  0.820  C20 A1IV8 26 
A1IV8 C21 C21 C  0 1 Y N N N N N 33.859 32.443 15.101 -2.808 1.980  0.323  C21 A1IV8 27 
A1IV8 F1  F1  F  0 1 N N N N N N 33.216 32.896 16.194 -1.592 2.276  -0.184 F1  A1IV8 28 
A1IV8 H1  H1  H  0 1 N N N N N N 35.642 36.885 13.987 -4.889 0.286  -1.302 H1  A1IV8 29 
A1IV8 H2  H2  H  0 1 N N N N N N 34.199 36.907 15.056 -3.592 1.387  -1.824 H2  A1IV8 30 
A1IV8 H3  H3  H  0 1 N N N N N N 35.063 35.363 14.745 -4.773 0.778  -3.008 H3  A1IV8 31 
A1IV8 H4  H4  H  0 1 N N N N N N 29.629 34.301 20.652 6.313  -0.786 0.610  H4  A1IV8 32 
A1IV8 H5  H5  H  0 1 N N N N N N 27.360 33.382 20.876 6.374  1.649  0.261  H5  A1IV8 33 
A1IV8 H6  H6  H  0 1 N N N N N N 26.703 34.031 16.707 2.199  1.638  -0.616 H6  A1IV8 34 
A1IV8 H7  H7  H  0 1 N N N N N N 35.707 31.129 12.043 -6.274 1.143  1.785  H7  A1IV8 35 
A1IV8 H8  H8  H  0 1 N N N N N N 36.124 30.153 14.249 -5.486 3.473  1.732  H8  A1IV8 36 
A1IV8 H9  H9  H  0 1 N N N N N N 31.449 36.979 14.017 -1.862 -2.999 -1.695 H9  A1IV8 37 
A1IV8 H10 H10 H  0 1 N N N N N N 31.309 36.505 12.290 -0.698 -1.781 -2.297 H10 A1IV8 38 
A1IV8 H11 H11 H  0 1 N N N N N N 27.338 34.742 12.604 0.845  -4.313 1.739  H11 A1IV8 39 
A1IV8 H12 H12 H  0 1 N N N N N N 28.794 35.107 11.617 -0.199 -2.967 2.256  H12 A1IV8 40 
A1IV8 H13 H13 H  0 1 N N N N N N 28.672 33.545 12.497 -0.867 -4.278 1.254  H13 A1IV8 41 
A1IV8 H14 H14 H  0 1 N N N N N N 29.185 37.203 14.675 1.520  -4.522 -0.657 H14 A1IV8 42 
A1IV8 H15 H15 H  0 1 N N N N N N 29.055 37.229 12.884 -0.192 -4.487 -1.143 H15 A1IV8 43 
A1IV8 H16 H16 H  0 1 N N N N N N 27.619 36.822 13.882 0.957  -3.325 -1.848 H16 A1IV8 44 
A1IV8 H17 H17 H  0 1 N N N N N N 29.774 35.729 16.132 1.209  -0.670 -0.959 H17 A1IV8 45 
A1IV8 H18 H18 H  0 1 N N N N N N 30.454 35.074 18.473 4.199  -2.017 0.348  H18 A1IV8 46 
A1IV8 H19 H19 H  0 1 N N N N N N 34.086 32.967 11.784 -4.852 -0.663 0.910  H19 A1IV8 47 
A1IV8 H20 H20 H  0 1 N N N N N N 34.941 30.997 16.232 -3.274 4.011  0.800  H20 A1IV8 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 
A1IV8 C7  C6  SING N N 1  
A1IV8 C17 C18 DOUB Y N 2  
A1IV8 C17 C16 SING Y N 3  
A1IV8 C18 C19 SING Y N 4  
A1IV8 O1  C2  SING N N 5  
A1IV8 O1  C1  SING N N 6  
A1IV8 C5  C2  SING N N 7  
A1IV8 C5  N1  SING N N 8  
A1IV8 C2  C3  DOUB N N 9  
A1IV8 N1  C6  SING N N 10 
A1IV8 N1  C4  SING N N 11 
A1IV8 C3  C16 SING N N 12 
A1IV8 C3  C4  SING N N 13 
A1IV8 C6  C8  SING N N 14 
A1IV8 C6  C9  SING N N 15 
A1IV8 C16 C21 DOUB Y N 16 
A1IV8 C4  O2  DOUB N N 17 
A1IV8 C19 C20 DOUB Y N 18 
A1IV8 O3  C9  DOUB N N 19 
A1IV8 C9  N2  SING N N 20 
A1IV8 C21 C20 SING Y N 21 
A1IV8 C21 F1  SING N N 22 
A1IV8 N2  C10 SING N N 23 
A1IV8 C10 C15 DOUB Y N 24 
A1IV8 C10 C11 SING Y N 25 
A1IV8 C15 C14 SING Y N 26 
A1IV8 C11 C12 DOUB Y N 27 
A1IV8 C14 CL1 SING N N 28 
A1IV8 C14 C13 DOUB Y N 29 
A1IV8 C12 C13 SING Y N 30 
A1IV8 C1  H1  SING N N 31 
A1IV8 C1  H2  SING N N 32 
A1IV8 C1  H3  SING N N 33 
A1IV8 C12 H4  SING N N 34 
A1IV8 C13 H5  SING N N 35 
A1IV8 C15 H6  SING N N 36 
A1IV8 C18 H7  SING N N 37 
A1IV8 C19 H8  SING N N 38 
A1IV8 C5  H9  SING N N 39 
A1IV8 C5  H10 SING N N 40 
A1IV8 C7  H11 SING N N 41 
A1IV8 C7  H12 SING N N 42 
A1IV8 C7  H13 SING N N 43 
A1IV8 C8  H14 SING N N 44 
A1IV8 C8  H15 SING N N 45 
A1IV8 C8  H16 SING N N 46 
A1IV8 N2  H17 SING N N 47 
A1IV8 C11 H18 SING N N 48 
A1IV8 C17 H19 SING N N 49 
A1IV8 C20 H20 SING N N 50 
# 
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 
A1IV8 InChI            InChI                1.06  "InChI=1S/C21H20ClFN2O3/c1-21(2,20(27)24-14-8-6-7-13(22)11-14)25-12-17(28-3)18(19(25)26)15-9-4-5-10-16(15)23/h4-11H,12H2,1-3H3,(H,24,27)" 
A1IV8 InChIKey         InChI                1.06  NSSJIPGWTMBBIM-UHFFFAOYSA-N                                                                                                               
A1IV8 SMILES_CANONICAL CACTVS               3.385 "COC1=C(C(=O)N(C1)C(C)(C)C(=O)Nc2cccc(Cl)c2)c3ccccc3F"                                                                                    
A1IV8 SMILES           CACTVS               3.385 "COC1=C(C(=O)N(C1)C(C)(C)C(=O)Nc2cccc(Cl)c2)c3ccccc3F"                                                                                    
A1IV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)Nc1cccc(c1)Cl)N2CC(=C(C2=O)c3ccccc3F)OC"                                                                                      
A1IV8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)Nc1cccc(c1)Cl)N2CC(=C(C2=O)c3ccccc3F)OC"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IV8 
_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        "~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IV8 "Create component" 2024-12-06 PDBE 
A1IV8 "Initial release"  2025-05-14 RCSB 
# 
