data_A1LVO
# 
_chem_comp.id                                    A1LVO 
_chem_comp.name                                  "1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 F3 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-27 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        500.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVO 
_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        8XIN 
_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 
A1LVO C13 C1  C 0 1 N N N N N N 3.045  -3.415 81.786 3.329  -1.290 0.585  C13 A1LVO 1  
A1LVO C17 C2  C 0 1 N N N N N N 6.253  -5.709 82.030 7.137  -1.878 0.263  C17 A1LVO 2  
A1LVO C20 C3  C 0 1 N N N N N N 3.526  -5.532 83.264 4.791  -1.683 -1.459 C20 A1LVO 3  
A1LVO C24 C4  C 0 1 N N N N N N -4.297 -3.712 83.623 -3.026 2.161  1.006  C24 A1LVO 4  
A1LVO C26 C5  C 0 1 N N N N N N -0.693 0.028  86.179 1.608  4.813  -0.292 C26 A1LVO 5  
A1LVO C28 C6  C 0 1 Y N N N N N -4.604 -3.161 80.974 -3.750 -0.205 1.385  C28 A1LVO 6  
A1LVO C01 C7  C 0 1 Y N N N N N 1.905  -2.957 82.638 2.634  -0.013 0.327  C01 A1LVO 7  
A1LVO C02 C8  C 0 1 Y N N N N N 2.290  -1.828 83.596 3.278  1.007  -0.383 C02 A1LVO 8  
A1LVO C03 C9  C 0 1 Y N N N N N 1.173  -1.259 84.445 2.631  2.194  -0.619 C03 A1LVO 9  
A1LVO C04 C10 C 0 1 Y N N N N N -0.236 -1.810 84.294 1.326  2.405  -0.157 C04 A1LVO 10 
A1LVO C05 C11 C 0 1 Y N N N N N -0.688 -2.945 83.330 0.673  1.391  0.548  C05 A1LVO 11 
A1LVO C06 C12 C 0 1 Y N N N N N 0.491  -3.520 82.463 1.335  0.180  0.785  C06 A1LVO 12 
A1LVO C08 C13 C 0 1 N N N N N N -2.915 -1.266 85.529 -0.506 3.833  -0.804 C08 A1LVO 13 
A1LVO C09 C14 C 0 1 N N N N N N -3.474 -2.304 84.715 -1.491 2.702  -0.926 C09 A1LVO 14 
A1LVO C11 C15 C 0 1 N N N N N N -1.936 -3.383 83.269 -0.698 1.524  1.057  C11 A1LVO 15 
A1LVO C12 C16 C 0 1 N N N N N N 0.371  -4.632 81.415 0.638  -0.919 1.544  C12 A1LVO 16 
A1LVO C14 C17 C 0 1 N N N N N N 3.911  -4.591 82.137 4.653  -1.539 -0.005 C14 A1LVO 17 
A1LVO C16 C18 C 0 1 N N N N N N 5.215  -4.792 81.410 5.759  -1.637 0.805  C16 A1LVO 18 
A1LVO C18 C19 C 0 1 N N N N N N 6.023  -5.875 83.536 7.080  -2.518 -1.123 C18 A1LVO 19 
A1LVO C19 C20 C 0 1 N N N N N N 4.626  -6.417 83.848 6.191  -1.664 -2.037 C19 A1LVO 20 
A1LVO C27 C21 C 0 1 Y N N N N N -4.939 -3.904 82.266 -3.809 0.936  0.607  C27 A1LVO 21 
A1LVO C29 C22 C 0 1 Y N N N N N -5.391 -3.531 79.710 -4.468 -1.329 1.020  C29 A1LVO 22 
A1LVO C30 C23 C 0 1 Y N N N N N -6.464 -4.624 79.793 -5.245 -1.311 -0.124 C30 A1LVO 23 
A1LVO C31 C24 C 0 1 Y N N N N N -6.774 -5.351 81.078 -5.304 -0.169 -0.901 C31 A1LVO 24 
A1LVO C32 C25 C 0 1 Y N N N N N -6.002 -4.980 82.314 -4.586 0.954  -0.536 C32 A1LVO 25 
A1LVO C33 C26 C 0 1 N N N N N N -7.286 -5.058 78.601 -6.027 -2.535 -0.523 C33 A1LVO 26 
A1LVO F34 F1  F 0 1 N N N N N N -6.990 -4.237 77.543 -7.298 -2.487 0.060  F34 A1LVO 27 
A1LVO F35 F2  F 0 1 N N N N N N -8.597 -4.962 78.960 -6.154 -2.575 -1.916 F35 A1LVO 28 
A1LVO F36 F3  F 0 1 N N N N N N -7.013 -6.375 78.361 -5.356 -3.681 -0.083 F36 A1LVO 29 
A1LVO N07 N1  N 0 1 N N N N N N -1.285 -1.000 85.365 0.753  3.631  -0.429 N07 A1LVO 30 
A1LVO N10 N2  N 0 1 N N N N N N -3.081 -2.982 83.889 -1.696 2.109  0.396  N10 A1LVO 31 
A1LVO O15 O1  O 0 1 N N N N N N 3.218  -2.741 80.818 2.809  -2.134 1.290  O15 A1LVO 32 
A1LVO O21 O2  O 0 1 N N N N N N 5.478  -4.079 80.248 5.600  -1.513 2.131  O21 A1LVO 33 
A1LVO O22 O3  O 0 1 N N N N N N 2.399  -5.579 83.644 3.818  -1.813 -2.172 O22 A1LVO 34 
A1LVO O23 O4  O 0 1 N N N N N N -2.126 -4.263 82.515 -0.940 1.067  2.157  O23 A1LVO 35 
A1LVO O25 O5  O 0 1 N N N N N N -3.564 -0.655 86.300 -0.871 4.961  -1.055 O25 A1LVO 36 
A1LVO H1  H1  H 0 1 N N N N N N 6.193  -6.696 81.548 7.667  -0.928 0.197  H1  A1LVO 37 
A1LVO H2  H2  H 0 1 N N N N N N 7.253  -5.281 81.866 7.677  -2.541 0.941  H2  A1LVO 38 
A1LVO H3  H3  H 0 1 N N N N N N -5.067 -3.225 84.240 -3.549 3.054  0.663  H3  A1LVO 39 
A1LVO H4  H4  H 0 1 N N N N N N -4.112 -4.728 84.001 -2.928 2.192  2.091  H4  A1LVO 40 
A1LVO H5  H5  H 0 1 N N N N N N 0.384  0.091  85.965 1.033  5.707  -0.535 H5  A1LVO 41 
A1LVO H6  H6  H 0 1 N N N N N N -1.169 0.994  85.953 1.971  4.882  0.733  H6  A1LVO 42 
A1LVO H7  H7  H 0 1 N N N N N N -0.842 -0.215 87.242 2.455  4.730  -0.973 H7  A1LVO 43 
A1LVO H8  H8  H 0 1 N N N N N N -3.838 -2.400 80.951 -3.140 -0.221 2.276  H8  A1LVO 44 
A1LVO H9  H9  H 0 1 N N N N N N 3.302  -1.458 83.663 4.285  0.860  -0.746 H9  A1LVO 45 
A1LVO H10 H10 H 0 1 N N N N N N 1.375  -0.468 85.152 3.135  2.976  -1.167 H10 A1LVO 46 
A1LVO H12 H12 H 0 1 N N N N N N -3.848 -3.022 85.460 -2.439 3.084  -1.306 H12 A1LVO 47 
A1LVO H13 H13 H 0 1 N N N N N N -4.325 -1.801 84.232 -1.099 1.948  -1.609 H13 A1LVO 48 
A1LVO H14 H14 H 0 1 N N N N N N 0.534  -5.608 81.895 0.925  -0.873 2.594  H14 A1LVO 49 
A1LVO H15 H15 H 0 1 N N N N N N -0.634 -4.607 80.967 -0.442 -0.793 1.456  H15 A1LVO 50 
A1LVO H16 H16 H 0 1 N N N N N N 1.126  -4.479 80.630 0.925  -1.885 1.130  H16 A1LVO 51 
A1LVO H17 H17 H 0 1 N N N N N N 6.772  -6.575 83.934 8.085  -2.573 -1.540 H17 A1LVO 52 
A1LVO H18 H18 H 0 1 N N N N N N 6.141  -4.896 84.023 6.662  -3.522 -1.043 H18 A1LVO 53 
A1LVO H19 H19 H 0 1 N N N N N N 4.500  -6.467 84.940 6.182  -2.085 -3.042 H19 A1LVO 54 
A1LVO H20 H20 H 0 1 N N N N N N 4.533  -7.427 83.422 6.565  -0.641 -2.067 H20 A1LVO 55 
A1LVO H21 H21 H 0 1 N N N N N N -5.192 -3.029 78.775 -4.422 -2.220 1.627  H21 A1LVO 56 
A1LVO H22 H22 H 0 1 N N N N N N -7.532 -6.119 81.109 -5.911 -0.155 -1.795 H22 A1LVO 57 
A1LVO H23 H23 H 0 1 N N N N N N -6.208 -5.487 83.245 -4.633 1.846  -1.143 H23 A1LVO 58 
A1LVO H25 H25 H 0 1 N N N N N N 4.796  -3.431 80.112 4.705  -1.331 2.451  H25 A1LVO 59 
# 
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 
A1LVO C13 C01 SING N N 1  
A1LVO C13 C14 SING N N 2  
A1LVO C13 O15 DOUB N N 3  
A1LVO C17 C16 SING N N 4  
A1LVO C17 C18 SING N N 5  
A1LVO C20 C14 SING N N 6  
A1LVO C20 C19 SING N N 7  
A1LVO C20 O22 DOUB N N 8  
A1LVO C24 C27 SING N N 9  
A1LVO C24 N10 SING N N 10 
A1LVO C26 N07 SING N N 11 
A1LVO C28 C27 DOUB Y N 12 
A1LVO C28 C29 SING Y N 13 
A1LVO C01 C02 DOUB Y N 14 
A1LVO C01 C06 SING Y N 15 
A1LVO C02 C03 SING Y N 16 
A1LVO C03 C04 DOUB Y N 17 
A1LVO C04 C05 SING Y N 18 
A1LVO C05 C06 DOUB Y N 19 
A1LVO C05 C11 SING N N 20 
A1LVO C06 C12 SING N N 21 
A1LVO C08 C09 SING N N 22 
A1LVO C08 N07 SING N N 23 
A1LVO C08 O25 DOUB N N 24 
A1LVO C09 N10 SING N N 25 
A1LVO C11 N10 SING N N 26 
A1LVO C11 O23 DOUB N N 27 
A1LVO C14 C16 DOUB N N 28 
A1LVO C16 O21 SING N N 29 
A1LVO C18 C19 SING N N 30 
A1LVO C27 C32 SING Y N 31 
A1LVO C29 C30 DOUB Y N 32 
A1LVO C30 C31 SING Y N 33 
A1LVO C30 C33 SING N N 34 
A1LVO C31 C32 DOUB Y N 35 
A1LVO C33 F34 SING N N 36 
A1LVO C33 F35 SING N N 37 
A1LVO C33 F36 SING N N 38 
A1LVO C17 H1  SING N N 39 
A1LVO C17 H2  SING N N 40 
A1LVO C24 H3  SING N N 41 
A1LVO C24 H4  SING N N 42 
A1LVO C26 H5  SING N N 43 
A1LVO C26 H6  SING N N 44 
A1LVO C26 H7  SING N N 45 
A1LVO C28 H8  SING N N 46 
A1LVO C02 H9  SING N N 47 
A1LVO C03 H10 SING N N 48 
A1LVO C09 H12 SING N N 49 
A1LVO C09 H13 SING N N 50 
A1LVO C12 H14 SING N N 51 
A1LVO C12 H15 SING N N 52 
A1LVO C12 H16 SING N N 53 
A1LVO C18 H17 SING N N 54 
A1LVO C18 H18 SING N N 55 
A1LVO C19 H19 SING N N 56 
A1LVO C19 H20 SING N N 57 
A1LVO C29 H21 SING N N 58 
A1LVO C31 H22 SING N N 59 
A1LVO C32 H23 SING N N 60 
A1LVO O21 H25 SING N N 61 
A1LVO N07 C04 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 
A1LVO InChI            InChI                1.06  "InChI=1S/C26H23F3N2O5/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)26(27,28)29/h6-11,32H,3-5,12-13H2,1-2H3" 
A1LVO InChIKey         InChI                1.06  PJRNCTHLDJFKRG-UHFFFAOYSA-N                                                                                                                                         
A1LVO SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)CN(Cc2ccc(cc2)C(F)(F)F)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"                                                                                             
A1LVO SMILES           CACTVS               3.385 "CN1C(=O)CN(Cc2ccc(cc2)C(F)(F)F)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"                                                                                             
A1LVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C(F)(F)F)C(=O)C4=C(CCCC4=O)O"                                                                                               
A1LVO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C(F)(F)F)C(=O)C4=C(CCCC4=O)O"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LVO 
_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        "1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVO "Create component"    2023-12-27 PDBJ 
A1LVO "Modify formula"      2024-04-23 PDBJ 
A1LVO "Modify linking type" 2024-04-23 PDBJ 
A1LVO "Modify name"         2024-04-23 PDBJ 
A1LVO "Initial release"     2024-12-25 RCSB 
# 
