data_A1LVX
# 
_chem_comp.id                                    A1LVX 
_chem_comp.name                                  Flubendiamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 F7 I N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N1-[4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2-methyl-phenyl]-3-iodanyl-N2-(2-methyl-1-methylsulfonyl-propan-2-yl)benzene-1,2-dicarboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        682.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVX 
_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        8XJI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LVX C1  C1  C 0 1 N N N N N N 388.692 345.103 303.820 -2.494 2.389  -0.949 C1  A1LVX 1  
A1LVX O1  O1  O 0 1 N N N N N N 385.453 342.714 304.026 0.052  3.689  0.401  O1  A1LVX 2  
A1LVX C2  C2  C 0 1 N N N N N N 387.213 344.725 303.717 -2.543 3.637  -0.064 C2  A1LVX 3  
A1LVX C3  C3  C 0 1 N N N N N N 389.174 345.165 305.270 -3.575 2.486  -2.028 C3  A1LVX 4  
A1LVX O2  O2  O 0 1 N N N N N N 387.563 342.036 303.631 -1.370 2.498  2.004  O2  A1LVX 5  
A1LVX C4  C4  C 0 1 N N N N N N 388.795 346.529 303.290 -1.119 2.287  -1.612 C4  A1LVX 6  
A1LVX C5  C5  C 0 1 N N N N N N 387.093 342.952 306.153 -1.421 5.134  2.043  C5  A1LVX 7  
A1LVX C6  C6  C 0 1 N N N N N N 390.181 343.044 303.313 -2.732 -0.023 -0.696 C6  A1LVX 8  
A1LVX O3  O3  O 0 1 N N N N N N 390.028 342.543 304.373 -2.539 -0.137 -1.891 O3  A1LVX 9  
A1LVX C7  C7  C 0 1 Y N N N N N 391.080 342.373 302.274 -2.970 -1.224 0.133  C7  A1LVX 10 
A1LVX C8  C8  C 0 1 N N N N N N 393.859 350.955 302.479 5.853  -0.412 0.060  C8  A1LVX 11 
A1LVX C9  C9  C 0 1 Y N N N N N 393.694 349.477 302.133 4.436  -0.848 0.335  C9  A1LVX 12 
A1LVX C10 C10 C 0 1 Y N N N N N 392.063 343.120 301.610 -1.889 -1.896 0.732  C10 A1LVX 13 
A1LVX C11 C11 C 0 1 Y N N N N N 394.570 347.223 302.097 2.858  -2.589 0.792  C11 A1LVX 14 
A1LVX C12 C12 C 0 1 Y N N N N N 393.412 346.777 301.510 1.838  -1.648 0.849  C12 A1LVX 15 
A1LVX C13 C13 C 0 1 Y N N N N N 394.722 348.569 302.411 4.154  -2.186 0.541  C13 A1LVX 16 
A1LVX C14 C14 C 0 1 Y N N N N N 392.533 348.987 301.544 3.423  0.091  0.385  C14 A1LVX 17 
A1LVX C15 C15 C 0 1 N N N N N N 393.403 351.845 301.331 6.229  -0.775 -1.378 C15 A1LVX 18 
A1LVX C16 C16 C 0 1 N N N N N N 393.025 351.284 303.712 5.966  1.102  0.250  C16 A1LVX 19 
A1LVX C17 C17 C 0 1 Y N N N N N 390.960 341.016 301.967 -4.266 -1.694 0.330  C17 A1LVX 20 
A1LVX C18 C18 C 0 1 Y N N N N N 392.397 347.655 301.238 2.125  -0.305 0.642  C18 A1LVX 21 
A1LVX C19 C19 C 0 1 N N N N N N 392.260 344.611 301.893 -0.507 -1.405 0.537  C19 A1LVX 22 
A1LVX C20 C20 C 0 1 Y N N N N N 392.877 342.508 300.671 -2.127 -3.026 1.510  C20 A1LVX 23 
A1LVX O4  O4  O 0 1 N N N N N N 391.589 345.177 302.685 -0.304 -0.418 -0.142 O4  A1LVX 24 
A1LVX C21 C21 C 0 1 N N N N N N 395.685 346.227 302.393 2.551  -4.047 1.017  C21 A1LVX 25 
A1LVX C22 C22 C 0 1 Y N N N N N 391.786 340.431 301.027 -4.483 -2.818 1.106  C22 A1LVX 26 
A1LVX C23 C23 C 0 1 Y N N N N N 392.738 341.175 300.384 -3.419 -3.481 1.690  C23 A1LVX 27 
A1LVX F1  F1  F 0 1 N N N N N N 395.173 351.213 302.742 6.720  -1.059 0.947  F1  A1LVX 28 
A1LVX F2  F2  F 0 1 N N N N N N 393.820 351.315 300.145 7.543  -0.370 -1.632 F2  A1LVX 29 
A1LVX F3  F3  F 0 1 N N N N N N 392.042 351.947 301.343 6.126  -2.159 -1.551 F3  A1LVX 30 
A1LVX F4  F4  F 0 1 N N N N N N 393.949 353.085 301.488 5.362  -0.128 -2.264 F4  A1LVX 31 
A1LVX F5  F5  F 0 1 N N N N N N 391.699 351.235 303.393 5.209  1.753  -0.730 F5  A1LVX 32 
A1LVX F6  F6  F 0 1 N N N N N N 393.297 350.376 304.696 5.486  1.451  1.517  F6  A1LVX 33 
A1LVX F7  F7  F 0 1 N N N N N N 393.346 352.537 304.145 7.306  1.488  0.137  F7  A1LVX 34 
A1LVX I1  I1  I 0 1 N N N N N N 389.514 339.807 302.918 -5.887 -0.698 -0.548 I1  A1LVX 35 
A1LVX N1  N1  N 0 1 N N N N N N 389.554 344.310 302.953 -2.730 1.199  -0.127 N1  A1LVX 36 
A1LVX N2  N2  N 0 1 N N N N N N 393.273 345.372 301.197 0.525  -2.051 1.113  N2  A1LVX 37 
A1LVX S1  S1  S 0 1 N N N N N N 386.833 343.071 304.360 -1.170 3.592  1.120  S1  A1LVX 38 
A1LVX H2  H1  H 0 1 N N N N N N 386.626 345.461 304.286 -2.456 4.527  -0.687 H2  A1LVX 39 
A1LVX H1  H2  H 0 1 N N N N N N 386.919 344.761 302.658 -3.489 3.662  0.476  H1  A1LVX 40 
A1LVX H5  H3  H 0 1 N N N N N N 388.478 345.777 305.862 -3.399 3.372  -2.639 H5  A1LVX 41 
A1LVX H3  H4  H 0 1 N N N N N N 389.214 344.148 305.687 -3.540 1.597  -2.657 H3  A1LVX 42 
A1LVX H4  H5  H 0 1 N N N N N N 390.177 345.614 305.304 -4.554 2.559  -1.555 H4  A1LVX 43 
A1LVX H8  H6  H 0 1 N N N N N N 388.165 347.194 303.900 -0.944 3.173  -2.223 H8  A1LVX 44 
A1LVX H7  H7  H 0 1 N N N N N N 389.841 346.865 303.343 -0.349 2.218  -0.843 H7  A1LVX 45 
A1LVX H6  H8  H 0 1 N N N N N N 388.453 346.557 302.245 -1.084 1.398  -2.242 H6  A1LVX 46 
A1LVX H12 H9  H 0 1 N N N N N N 386.527 343.747 306.660 -1.367 5.980  1.358  H12 A1LVX 47 
A1LVX H10 H10 H 0 1 N N N N N N 386.746 341.971 306.509 -2.400 5.115  2.522  H10 A1LVX 48 
A1LVX H11 H11 H 0 1 N N N N N N 388.164 343.065 306.376 -0.646 5.232  2.804  H11 A1LVX 49 
A1LVX H13 H12 H 0 1 N N N N N N 395.636 348.915 302.871 4.949  -2.917 0.504  H13 A1LVX 50 
A1LVX H14 H13 H 0 1 N N N N N N 391.723 349.667 301.323 3.647  1.136  0.224  H14 A1LVX 51 
A1LVX H15 H14 H 0 1 N N N N N N 391.486 347.299 300.781 1.334  0.430  0.684  H15 A1LVX 52 
A1LVX H17 H15 H 0 1 N N N N N N 393.630 343.088 300.159 -1.301 -3.546 1.973  H17 A1LVX 53 
A1LVX H18 H16 H 0 1 N N N N N N 396.359 346.162 301.526 2.635  -4.277 2.079  H18 A1LVX 54 
A1LVX H19 H17 H 0 1 N N N N N N 396.252 346.562 303.274 1.538  -4.262 0.677  H19 A1LVX 55 
A1LVX H20 H18 H 0 1 N N N N N N 395.249 345.237 302.593 3.259  -4.658 0.456  H20 A1LVX 56 
A1LVX H21 H19 H 0 1 N N N N N N 391.680 339.381 300.798 -5.490 -3.179 1.258  H21 A1LVX 57 
A1LVX H22 H20 H 0 1 N N N N N N 393.380 340.711 299.650 -3.600 -4.358 2.294  H22 A1LVX 58 
A1LVX H9  H21 H 0 1 N N N N N N 389.730 344.664 302.034 -2.884 1.291  0.826  H9  A1LVX 59 
A1LVX H16 H22 H 0 1 N N N N N N 393.863 344.938 300.516 0.359  -2.796 1.711  H16 A1LVX 60 
# 
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 
A1LVX F2  C15 SING N N 1  
A1LVX C23 C20 DOUB Y N 2  
A1LVX C23 C22 SING Y N 3  
A1LVX C20 C10 SING Y N 4  
A1LVX C22 C17 DOUB Y N 5  
A1LVX N2  C12 SING N N 6  
A1LVX N2  C19 SING N N 7  
A1LVX C18 C12 DOUB Y N 8  
A1LVX C18 C14 SING Y N 9  
A1LVX C15 F3  SING N N 10 
A1LVX C15 F4  SING N N 11 
A1LVX C15 C8  SING N N 12 
A1LVX C12 C11 SING Y N 13 
A1LVX C14 C9  DOUB Y N 14 
A1LVX C10 C19 SING N N 15 
A1LVX C10 C7  DOUB Y N 16 
A1LVX C19 O4  DOUB N N 17 
A1LVX C17 C7  SING Y N 18 
A1LVX C17 I1  SING N N 19 
A1LVX C11 C21 SING N N 20 
A1LVX C11 C13 DOUB Y N 21 
A1LVX C9  C13 SING Y N 22 
A1LVX C9  C8  SING N N 23 
A1LVX C7  C6  SING N N 24 
A1LVX C8  F1  SING N N 25 
A1LVX C8  C16 SING N N 26 
A1LVX N1  C6  SING N N 27 
A1LVX N1  C1  SING N N 28 
A1LVX C4  C1  SING N N 29 
A1LVX C6  O3  DOUB N N 30 
A1LVX F5  C16 SING N N 31 
A1LVX O2  S1  DOUB N N 32 
A1LVX C16 F7  SING N N 33 
A1LVX C16 F6  SING N N 34 
A1LVX C2  C1  SING N N 35 
A1LVX C2  S1  SING N N 36 
A1LVX C1  C3  SING N N 37 
A1LVX O1  S1  DOUB N N 38 
A1LVX S1  C5  SING N N 39 
A1LVX C2  H2  SING N N 40 
A1LVX C2  H1  SING N N 41 
A1LVX C3  H5  SING N N 42 
A1LVX C3  H3  SING N N 43 
A1LVX C3  H4  SING N N 44 
A1LVX C4  H8  SING N N 45 
A1LVX C4  H7  SING N N 46 
A1LVX C4  H6  SING N N 47 
A1LVX C5  H12 SING N N 48 
A1LVX C5  H10 SING N N 49 
A1LVX C5  H11 SING N N 50 
A1LVX C13 H13 SING N N 51 
A1LVX C14 H14 SING N N 52 
A1LVX C18 H15 SING N N 53 
A1LVX C20 H17 SING N N 54 
A1LVX C21 H18 SING N N 55 
A1LVX C21 H19 SING N N 56 
A1LVX C21 H20 SING N N 57 
A1LVX C22 H21 SING N N 58 
A1LVX C23 H22 SING N N 59 
A1LVX N1  H9  SING N N 60 
A1LVX N2  H16 SING N N 61 
# 
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 
A1LVX InChI            InChI                1.06  "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)" 
A1LVX InChIKey         InChI                1.06  ZGNITFSDLCMLGI-UHFFFAOYSA-N                                                                                                                                                    
A1LVX SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C[S](C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F"                                                                                                 
A1LVX SMILES           CACTVS               3.385 "Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C[S](C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F"                                                                                                 
A1LVX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1NC(=O)c2cccc(c2C(=O)NC(C)(C)CS(=O)(=O)C)I)C(C(F)(F)F)(C(F)(F)F)F"                                                                                                   
A1LVX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1NC(=O)c2cccc(c2C(=O)NC(C)(C)CS(=O)(=O)C)I)C(C(F)(F)F)(C(F)(F)F)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1LVX 
_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}1-[4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2-methyl-phenyl]-3-iodanyl-~{N}2-(2-methyl-1-methylsulfonyl-propan-2-yl)benzene-1,2-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVX "Create component" 2024-01-09 PDBJ 
A1LVX "Initial release"  2024-10-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LVX 
_pdbx_chem_comp_synonyms.name         "N1-[4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2-methyl-phenyl]-3-iodanyl-N2-(2-methyl-1-methylsulfonyl-propan-2-yl)benzene-1,2-dicarboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
