data_BOV
# 
_chem_comp.id                                    BOV 
_chem_comp.name                                  "4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 F2 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        463.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BOV 
_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        7XAR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
BOV C10 C1  C 0 1 Y N N N N N 33.137 -8.244  31.787 5.079  -0.130 -1.035 C10 BOV 1  
BOV C15 C2  C 0 1 Y N N N N N 33.002 -9.158  35.904 7.552  1.857  1.665  C15 BOV 2  
BOV C17 C3  C 0 1 Y N N N N N 32.148 -9.091  33.645 5.448  0.998  0.900  C17 BOV 3  
BOV C24 C4  C 0 1 N N S N N N 29.139 -12.388 28.068 -4.869 1.226  -1.430 C24 BOV 4  
BOV C26 C5  C 0 1 N N N N N N 30.172 -14.274 28.931 -6.472 3.006  -1.322 C26 BOV 5  
BOV C28 C6  C 0 1 N N N N N N 28.002 -13.260 28.748 -6.042 0.859  -0.548 C28 BOV 6  
BOV C01 C7  C 0 1 N N N N N N 33.207 -5.156  27.025 -1.061 -3.196 -2.026 C01 BOV 7  
BOV C02 C8  C 0 1 N N N N N N 31.912 -5.941  27.187 -1.071 -3.119 -0.498 C02 BOV 8  
BOV C03 C9  C 0 1 N N N N N N 30.707 -5.300  26.526 -1.164 -4.531 0.083  C03 BOV 9  
BOV C04 C10 C 0 1 N N N N N N 32.056 -7.418  26.848 0.218  -2.452 -0.012 C04 BOV 10 
BOV C05 C11 C 0 1 N N S N N N 31.225 -8.257  27.814 0.239  -0.992 -0.468 C05 BOV 11 
BOV N06 N1  N 0 1 N N N N N N 31.894 -8.280  29.099 1.505  -0.373 -0.067 N06 BOV 12 
BOV C07 C12 C 0 1 N N N N N N 31.181 -8.843  30.182 2.608  -0.544 -0.823 C07 BOV 13 
BOV O08 O1  O 0 1 N N N N N N 30.057 -9.307  30.067 2.532  -1.133 -1.885 O08 BOV 14 
BOV C09 C13 C 0 1 Y N N N N N 31.906 -8.784  31.499 3.902  -0.021 -0.364 C09 BOV 15 
BOV C11 C14 C 0 1 Y N N N N N 33.299 -8.452  33.184 6.078  0.502  -0.257 C11 BOV 16 
BOV C12 C15 C 0 1 Y N N N N N 34.323 -8.154  34.120 7.457  0.697  -0.434 C12 BOV 17 
BOV F13 F1  F 0 1 N N N N N N 35.437 -7.498  33.671 8.073  0.227  -1.541 F13 BOV 18 
BOV C14 C16 C 0 1 Y N N N N N 34.153 -8.500  35.456 8.179  1.370  0.526  C14 BOV 19 
BOV C16 C17 C 0 1 Y N N N N N 31.977 -9.444  35.015 6.200  1.675  1.856  C16 BOV 20 
BOV N18 N2  N 0 1 Y N N N N N 31.363 -9.294  32.595 4.117  0.662  0.818  N18 BOV 21 
BOV C19 C18 C 0 1 N N N N N N 31.036 -9.646  27.218 -0.907 -0.249 0.169  C19 BOV 22 
BOV O20 O2  O 0 1 N N N N N N 31.854 -10.534 27.273 -0.716 0.427  1.158  O20 BOV 23 
BOV N21 N3  N 0 1 N N N N N N 29.763 -9.810  26.604 -2.144 -0.336 -0.359 N21 BOV 24 
BOV N22 N4  N 0 1 N N N N N N 29.421 -11.032 26.012 -3.184 0.445  0.161  N22 BOV 25 
BOV C23 C19 C 0 1 N N N N N N 28.615 -12.004 26.724 -3.660 1.617  -0.578 C23 BOV 26 
BOV C25 C20 C 0 1 N N N N N N 30.300 -13.382 27.886 -5.373 2.438  -2.247 C25 BOV 27 
BOV N27 N5  N 0 1 N N N N N N 28.629 -14.363 29.235 -6.926 1.871  -0.510 N27 BOV 28 
BOV O29 O3  O 0 1 N N N N N N 26.835 -13.018 28.841 -6.167 -0.195 0.039  O29 BOV 29 
BOV C30 C21 C 0 1 N N N N N N 29.614 -11.181 24.609 -3.747 0.118  1.341  C30 BOV 30 
BOV O31 O4  O 0 1 N N N N N N 29.284 -12.212 24.063 -4.648 0.794  1.791  O31 BOV 31 
BOV C32 C22 C 0 1 N N N N N N 30.254 -9.981  23.909 -3.257 -1.088 2.101  C32 BOV 32 
BOV F33 F2  F 0 1 N N N N N N 30.691 -10.385 22.682 -3.990 -1.221 3.286  F33 BOV 33 
BOV H1  H1  H 0 1 N N N N N N 33.826 -7.768  31.105 5.227  -0.616 -1.987 H1  BOV 34 
BOV H2  H2  H 0 1 N N N N N N 32.912 -9.443  36.942 8.130  2.384  2.410  H2  BOV 35 
BOV H3  H3  H 0 1 N N N N N N 29.418 -11.524 28.689 -4.616 0.398  -2.093 H3  BOV 36 
BOV H4  H4  H 0 1 N N N N N N 30.563 -15.261 28.642 -6.060 3.787  -0.682 H4  BOV 37 
BOV H5  H5  H 0 1 N N N N N N 30.716 -13.909 29.815 -7.298 3.401  -1.914 H5  BOV 38 
BOV H6  H6  H 0 1 N N N N N N 34.025 -5.689  27.532 -0.150 -3.694 -2.359 H6  BOV 39 
BOV H7  H7  H 0 1 N N N N N N 33.443 -5.054  25.955 -1.929 -3.759 -2.367 H7  BOV 40 
BOV H8  H8  H 0 1 N N N N N N 33.089 -4.157  27.471 -1.096 -2.188 -2.440 H8  BOV 41 
BOV H9  H9  H 0 1 N N N N N N 31.695 -5.915  28.265 -1.929 -2.533 -0.169 H9  BOV 42 
BOV H10 H10 H 0 1 N N N N N N 30.656 -4.238  26.807 -0.305 -5.117 -0.246 H10 BOV 43 
BOV H11 H11 H 0 1 N N N N N N 30.799 -5.386  25.433 -1.171 -4.477 1.172  H11 BOV 44 
BOV H12 H12 H 0 1 N N N N N N 29.791 -5.811  26.858 -2.082 -5.007 -0.263 H12 BOV 45 
BOV H13 H13 H 0 1 N N N N N N 31.706 -7.592  25.820 0.260  -2.493 1.076  H13 BOV 46 
BOV H14 H14 H 0 1 N N N N N N 33.114 -7.709  26.929 1.078  -2.976 -0.429 H14 BOV 47 
BOV H15 H15 H 0 1 N N N N N N 30.237 -7.786  27.923 0.141  -0.948 -1.553 H15 BOV 48 
BOV H16 H16 H 0 1 N N N N N N 32.818 -7.914  29.214 1.550  0.159  0.742  H16 BOV 49 
BOV H17 H17 H 0 1 N N N N N N 34.929 -8.255  36.166 9.240  1.521  0.392  H17 BOV 50 
BOV H18 H18 H 0 1 N N N N N N 31.070 -9.923  35.353 5.724  2.059  2.746  H18 BOV 51 
BOV H19 H19 H 0 1 N N N N N N 30.482 -9.767  32.626 3.439  0.873  1.480  H19 BOV 52 
BOV H20 H20 H 0 1 N N N N N N 29.112 -9.051  26.595 -2.313 -0.940 -1.099 H20 BOV 53 
BOV H21 H21 H 0 1 N N N N N N 27.608 -11.582 26.857 -2.864 1.987  -1.224 H21 BOV 54 
BOV H22 H22 H 0 1 N N N N N N 28.553 -12.913 26.108 -3.948 2.397  0.126  H22 BOV 55 
BOV H23 H23 H 0 1 N N N N N N 30.216 -13.902 26.921 -4.576 3.166  -2.398 H23 BOV 56 
BOV H24 H24 H 0 1 N N N N N N 31.267 -12.861 27.939 -5.793 2.118  -3.201 H24 BOV 57 
BOV H25 H25 H 0 1 N N N N N N 28.179 -15.117 29.714 -7.757 1.853  -0.010 H25 BOV 58 
BOV H26 H26 H 0 1 N N N N N N 31.103 -9.613  24.504 -3.389 -1.981 1.490  H26 BOV 59 
BOV H27 H27 H 0 1 N N N N N N 29.511 -9.178  23.794 -2.201 -0.963 2.339  H27 BOV 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 
BOV F33 C32 SING N N 1  
BOV C32 C30 SING N N 2  
BOV O31 C30 DOUB N N 3  
BOV C30 N22 SING N N 4  
BOV N22 N21 SING N N 5  
BOV N22 C23 SING N N 6  
BOV C03 C02 SING N N 7  
BOV N21 C19 SING N N 8  
BOV C23 C24 SING N N 9  
BOV C04 C02 SING N N 10 
BOV C04 C05 SING N N 11 
BOV C01 C02 SING N N 12 
BOV C19 O20 DOUB N N 13 
BOV C19 C05 SING N N 14 
BOV C05 N06 SING N N 15 
BOV C25 C24 SING N N 16 
BOV C25 C26 SING N N 17 
BOV C24 C28 SING N N 18 
BOV C28 O29 DOUB N N 19 
BOV C28 N27 SING N N 20 
BOV C26 N27 SING N N 21 
BOV N06 C07 SING N N 22 
BOV O08 C07 DOUB N N 23 
BOV C07 C09 SING N N 24 
BOV C09 C10 DOUB Y N 25 
BOV C09 N18 SING Y N 26 
BOV C10 C11 SING Y N 27 
BOV N18 C17 SING Y N 28 
BOV C11 C17 DOUB Y N 29 
BOV C11 C12 SING Y N 30 
BOV C17 C16 SING Y N 31 
BOV F13 C12 SING N N 32 
BOV C12 C14 DOUB Y N 33 
BOV C16 C15 DOUB Y N 34 
BOV C14 C15 SING Y N 35 
BOV C10 H1  SING N N 36 
BOV C15 H2  SING N N 37 
BOV C24 H3  SING N N 38 
BOV C26 H4  SING N N 39 
BOV C26 H5  SING N N 40 
BOV C01 H6  SING N N 41 
BOV C01 H7  SING N N 42 
BOV C01 H8  SING N N 43 
BOV C02 H9  SING N N 44 
BOV C03 H10 SING N N 45 
BOV C03 H11 SING N N 46 
BOV C03 H12 SING N N 47 
BOV C04 H13 SING N N 48 
BOV C04 H14 SING N N 49 
BOV C05 H15 SING N N 50 
BOV N06 H16 SING N N 51 
BOV C14 H17 SING N N 52 
BOV C16 H18 SING N N 53 
BOV N18 H19 SING N N 54 
BOV N21 H20 SING N N 55 
BOV C23 H21 SING N N 56 
BOV C23 H22 SING N N 57 
BOV C25 H23 SING N N 58 
BOV C25 H24 SING N N 59 
BOV N27 H25 SING N N 60 
BOV C32 H26 SING N N 61 
BOV C32 H27 SING N N 62 
# 
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 
BOV InChI            InChI                1.03  "InChI=1S/C22H27F2N5O4/c1-12(2)8-17(27-21(32)18-9-14-15(24)4-3-5-16(14)26-18)22(33)28-29(19(30)10-23)11-13-6-7-25-20(13)31/h3-5,9,12-13,17,26H,6-8,10-11H2,1-2H3,(H,25,31)(H,27,32)(H,28,33)/t13-,17-/m0/s1" 
BOV InChIKey         InChI                1.03  MRCDFPNCOHGYQJ-GUYCJALGSA-N                                                                                                                                                                                  
BOV SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)CF"                                                                                                                                      
BOV SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[CH]3CCNC3=O)C(=O)CF"                                                                                                                                         
BOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([nH]2)cccc3F"                                                                                                                                     
BOV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NN(CC1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([nH]2)cccc3F"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           BOV 
_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        "4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-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 
BOV "Create component" 2022-03-29 PDBJ 
BOV "Initial release"  2022-11-09 RCSB 
BOV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            BOV 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C32 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
