data_A1LV1
# 
_chem_comp.id                                    A1LV1 
_chem_comp.name                                  tetraniliprole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 Cl F3 N10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-10 
_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                        544.876 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV1 
_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        8XKH 
_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 
A1LV1 C18 C1  C  0 1 Y N N N N N 386.065 345.396 437.850 1.732  -0.451 -1.739 C18 A1LV1 1  
A1LV1 C20 C2  C  0 1 Y N N N N N 387.383 345.525 438.167 0.430  0.045  -1.737 C20 A1LV1 2  
A1LV1 C17 C3  C  0 1 Y N N N N N 388.059 344.507 437.563 -0.329 -0.770 -0.920 C17 A1LV1 3  
A1LV1 C19 C4  C  0 1 Y N N N N N 391.706 344.479 438.891 -3.770 0.629  -0.738 C19 A1LV1 4  
A1LV1 C21 C5  C  0 1 N N N N N N 384.932 346.301 438.301 2.892  0.136  -2.500 C21 A1LV1 5  
A1LV1 C22 C6  C  0 1 N N N N N N 389.562 344.293 437.666 -1.761 -0.622 -0.625 C22 A1LV1 6  
A1LV1 C23 C7  C  0 1 Y N N N N N 392.252 343.262 439.620 -4.731 -0.262 -1.202 C23 A1LV1 7  
A1LV1 C24 C8  C  0 1 Y N N N N N 392.644 345.459 438.189 -4.149 1.707  0.080  C24 A1LV1 8  
A1LV1 C25 C9  C  0 1 Y N N N N N 387.382 342.601 436.079 0.153  -2.779 0.430  C25 A1LV1 9  
A1LV1 C26 C10 C  0 1 Y N N N N N 393.749 342.997 439.676 -6.054 -0.094 -0.863 C26 A1LV1 10 
A1LV1 C27 C11 C  0 1 Y N N N N N 394.148 345.180 438.253 -5.488 1.876  0.424  C27 A1LV1 11 
A1LV1 C28 C12 C  0 1 Y N N N N N 394.692 343.968 438.987 -6.442 0.976  -0.048 C28 A1LV1 12 
A1LV1 C29 C13 C  0 1 N N N N N N 391.294 342.300 440.300 -4.322 -1.417 -2.080 C29 A1LV1 13 
A1LV1 C30 C14 C  0 1 N N N N N N 392.025 346.667 437.471 -3.132 2.655  0.575  C30 A1LV1 14 
A1LV1 C31 C15 C  0 1 Y N N N N N 388.066 341.366 436.642 1.139  -3.609 0.951  C31 A1LV1 15 
A1LV1 C32 C16 C  0 1 Y N N N N N 388.252 340.164 435.789 0.773  -4.632 1.811  C32 A1LV1 16 
A1LV1 C33 C17 C  0 1 Y N N N N N 382.038 345.073 439.973 5.254  1.392  -0.207 C33 A1LV1 17 
A1LV1 C34 C18 C  0 1 Y N N N N N 387.056 341.397 433.835 -1.497 -3.926 1.563  C34 A1LV1 18 
A1LV1 C35 C19 C  0 1 Y N N N N N 387.751 340.159 434.390 -0.571 -4.788 2.118  C35 A1LV1 19 
A1LV1 C36 C20 C  0 1 N N N N N N 396.201 343.766 439.003 -7.821 1.146  0.302  C36 A1LV1 20 
A1LV1 C37 C21 C  0 1 N N N N N N 380.695 345.242 440.672 5.850  2.435  0.704  C37 A1LV1 21 
A1LV1 C38 C22 C  0 1 N N N N N N 394.163 347.812 436.590 -2.471 4.564  1.936  C38 A1LV1 22 
A1LV1 F02 F1  F  0 1 N N N N N N 380.360 344.081 441.301 5.578  2.102  2.035  F02 A1LV1 23 
A1LV1 F03 F2  F  0 1 N N N N N N 379.739 345.567 439.755 7.234  2.488  0.509  F03 A1LV1 24 
A1LV1 F04 F3  F  0 1 N N N N N N 380.802 346.247 441.588 5.290  3.684  0.412  F04 A1LV1 25 
A1LV1 N07 N1  N  0 1 Y N N N N N 387.176 343.780 436.884 0.507  -1.743 -0.439 N07 A1LV1 26 
A1LV1 N08 N2  N  0 1 N N N N N N 390.279 344.690 438.857 -2.436 0.452  -1.079 N08 A1LV1 27 
A1LV1 N09 N3  N  0 1 Y N N N N N 385.931 344.343 437.070 1.783  -1.508 -0.967 N09 A1LV1 28 
A1LV1 N10 N4  N  0 1 Y N N N N N 383.887 345.535 438.939 3.993  0.414  -1.574 N10 A1LV1 29 
A1LV1 N11 N5  N  0 1 Y N N N N N 386.879 342.594 434.688 -1.119 -2.964 0.744  N11 A1LV1 30 
A1LV1 N12 N6  N  0 1 Y N N N N N 382.774 346.071 439.475 4.174  1.520  -0.938 N12 A1LV1 31 
A1LV1 N13 N7  N  0 1 Y N N N N N 383.843 344.211 439.102 4.935  -0.409 -1.265 N13 A1LV1 32 
A1LV1 N14 N8  N  0 1 N N N N N N 392.728 347.722 436.753 -3.481 3.623  1.445  N14 A1LV1 33 
A1LV1 N15 N9  N  0 1 Y N N N N N 382.689 343.920 439.748 5.728  0.166  -0.426 N15 A1LV1 34 
A1LV1 N16 N10 N  0 1 N N N N N N 397.324 343.635 439.000 -8.914 1.280  0.579  N16 A1LV1 35 
A1LV1 O05 O1  O  0 1 N N N N N N 390.162 343.820 436.770 -2.338 -1.470 0.030  O05 A1LV1 36 
A1LV1 O06 O2  O  0 1 N N N N N N 390.853 346.788 437.485 -1.980 2.562  0.198  O06 A1LV1 37 
A1LV1 CL1 CL1 CL 0 0 N N N N N N 388.659 341.371 438.317 2.806  -3.366 0.531  CL1 A1LV1 38 
A1LV1 H1  H1  H  0 1 N N N N N N 387.816 346.297 438.787 0.077  0.912  -2.276 H1  A1LV1 39 
A1LV1 H2  H2  H  0 1 N N N N N N 385.324 347.041 439.014 3.225  -0.572 -3.258 H2  A1LV1 40 
A1LV1 H3  H3  H  0 1 N N N N N N 384.515 346.821 437.426 2.580  1.063  -2.981 H3  A1LV1 41 
A1LV1 H4  H4  H  0 1 N N N N N N 394.135 342.133 440.197 -6.796 -0.789 -1.227 H4  A1LV1 42 
A1LV1 H5  H5  H  0 1 N N N N N N 394.834 345.858 437.767 -5.786 2.701  1.053  H5  A1LV1 43 
A1LV1 H6  H6  H  0 1 N N N N N N 390.997 341.514 439.590 -4.188 -2.309 -1.469 H6  A1LV1 44 
A1LV1 H7  H7  H  0 1 N N N N N N 391.790 341.841 441.168 -5.097 -1.600 -2.825 H7  A1LV1 45 
A1LV1 H8  H8  H  0 1 N N N N N N 390.401 342.848 440.635 -3.385 -1.177 -2.583 H8  A1LV1 46 
A1LV1 H9  H9  H  0 1 N N N N N N 388.752 339.293 436.186 1.517  -5.293 2.231  H9  A1LV1 47 
A1LV1 H10 H10 H  0 1 N N N N N N 386.692 341.401 432.818 -2.544 -4.045 1.800  H10 A1LV1 48 
A1LV1 H11 H11 H  0 1 N N N N N N 387.878 339.284 433.770 -0.889 -5.574 2.788  H11 A1LV1 49 
A1LV1 H12 H12 H  0 1 N N N N N N 394.410 348.710 436.005 -2.937 5.269  2.625  H12 A1LV1 50 
A1LV1 H13 H13 H  0 1 N N N N N N 394.641 347.876 437.579 -1.685 4.016  2.454  H13 A1LV1 51 
A1LV1 H14 H14 H  0 1 N N N N N N 394.529 346.919 436.063 -2.042 5.108  1.095  H14 A1LV1 52 
A1LV1 H15 H15 H  0 1 N N N N N N 389.800 345.099 439.634 -1.989 1.102  -1.645 H15 A1LV1 53 
A1LV1 H16 H16 H  0 1 N N N N N N 392.173 348.443 436.339 -4.400 3.697  1.746  H16 A1LV1 54 
# 
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 
A1LV1 C34 C35 DOUB Y N 1  
A1LV1 C34 N11 SING Y N 2  
A1LV1 C35 C32 SING Y N 3  
A1LV1 N11 C25 DOUB Y N 4  
A1LV1 C32 C31 DOUB Y N 5  
A1LV1 C25 C31 SING Y N 6  
A1LV1 C25 N07 SING N N 7  
A1LV1 C38 N14 SING N N 8  
A1LV1 C31 CL1 SING N N 9  
A1LV1 N14 C30 SING N N 10 
A1LV1 O05 C22 DOUB N N 11 
A1LV1 N07 N09 SING Y N 12 
A1LV1 N07 C17 SING Y N 13 
A1LV1 N09 C18 DOUB Y N 14 
A1LV1 C30 O06 DOUB N N 15 
A1LV1 C30 C24 SING N N 16 
A1LV1 C17 C22 SING N N 17 
A1LV1 C17 C20 DOUB Y N 18 
A1LV1 C22 N08 SING N N 19 
A1LV1 C18 C20 SING Y N 20 
A1LV1 C18 C21 SING N N 21 
A1LV1 C24 C27 DOUB Y N 22 
A1LV1 C24 C19 SING Y N 23 
A1LV1 C27 C28 SING Y N 24 
A1LV1 C21 N10 SING N N 25 
A1LV1 N08 C19 SING N N 26 
A1LV1 C19 C23 DOUB Y N 27 
A1LV1 N10 N13 SING Y N 28 
A1LV1 N10 N12 SING Y N 29 
A1LV1 C28 C36 SING N N 30 
A1LV1 C28 C26 DOUB Y N 31 
A1LV1 N16 C36 TRIP N N 32 
A1LV1 N13 N15 DOUB Y N 33 
A1LV1 N12 C33 DOUB Y N 34 
A1LV1 C23 C26 SING Y N 35 
A1LV1 C23 C29 SING N N 36 
A1LV1 N15 C33 SING Y N 37 
A1LV1 F03 C37 SING N N 38 
A1LV1 C33 C37 SING N N 39 
A1LV1 C37 F02 SING N N 40 
A1LV1 C37 F04 SING N N 41 
A1LV1 C20 H1  SING N N 42 
A1LV1 C21 H2  SING N N 43 
A1LV1 C21 H3  SING N N 44 
A1LV1 C26 H4  SING N N 45 
A1LV1 C27 H5  SING N N 46 
A1LV1 C29 H6  SING N N 47 
A1LV1 C29 H7  SING N N 48 
A1LV1 C29 H8  SING N N 49 
A1LV1 C32 H9  SING N N 50 
A1LV1 C34 H10 SING N N 51 
A1LV1 C35 H11 SING N N 52 
A1LV1 C38 H12 SING N N 53 
A1LV1 C38 H13 SING N N 54 
A1LV1 C38 H14 SING N N 55 
A1LV1 N08 H15 SING N N 56 
A1LV1 N14 H16 SING N N 57 
# 
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 
A1LV1 InChI            InChI                1.06  "InChI=1S/C22H16ClF3N10O2/c1-11-6-12(9-27)7-14(19(37)28-2)17(11)30-20(38)16-8-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)4-3-5-29-18/h3-8H,10H2,1-2H3,(H,28,37)(H,30,38)" 
A1LV1 InChIKey         InChI                1.06  KNDVJPKNBVIKML-UHFFFAOYSA-N                                                                                                                                                          
A1LV1 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cc(cc(C)c1NC(=O)c2cc(Cn3nnc(n3)C(F)(F)F)nn2c4ncccc4Cl)C#N"                                                                                                                 
A1LV1 SMILES           CACTVS               3.385 "CNC(=O)c1cc(cc(C)c1NC(=O)c2cc(Cn3nnc(n3)C(F)(F)F)nn2c4ncccc4Cl)C#N"                                                                                                                 
A1LV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1NC(=O)c2cc(nn2c3c(cccn3)Cl)Cn4nc(nn4)C(F)(F)F)C(=O)NC)C#N"                                                                                                               
A1LV1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1NC(=O)c2cc(nn2c3c(cccn3)Cl)Cn4nc(nn4)C(F)(F)F)C(=O)NC)C#N"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LV1 
_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        "2-(3-chloranylpyridin-2-yl)-~{N}-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)-1,2,3,4-tetrazol-2-yl]methyl]pyrazole-3-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 
A1LV1 "Create component" 2024-01-10 PDBJ 
A1LV1 "Initial release"  2024-10-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LV1 
_pdbx_chem_comp_synonyms.name         "2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
