data_UWO
# 
_chem_comp.id                                    UWO 
_chem_comp.name                                  "methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 F3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-23 
_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                        458.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UWO 
_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        8JOP 
_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 
UWO C13 C1  C 0 1 Y N N N N N -15.118 -2.985 -2.752 -2.922 0.286  0.725  C13 UWO 1  
UWO C17 C2  C 0 1 N N N N N N -10.687 -4.502 -1.845 0.731  2.460  0.495  C17 UWO 2  
UWO C20 C3  C 0 1 N N N N N N -10.756 -7.198 -2.963 0.686  4.450  2.505  C20 UWO 3  
UWO C21 C4  C 0 1 N N N N N N -11.897 -6.808 -2.010 -0.458 3.438  2.447  C21 UWO 4  
UWO C24 C5  C 0 1 Y N N N N N -10.791 -1.826 -2.614 1.530  0.390  -0.539 C24 UWO 5  
UWO C26 C6  C 0 1 Y N N N N N -11.086 -1.369 -5.015 3.364  -1.129 -0.785 C26 UWO 6  
UWO C28 C7  C 0 1 N N N N N N -11.148 0.923  -6.054 3.325  -3.403 0.261  C28 UWO 7  
UWO C02 C8  C 0 1 N N N N N N -11.733 -2.592 0.576  -0.505 2.114  -2.742 C02 UWO 8  
UWO C03 C9  C 0 1 N N N N N N -12.890 -2.191 1.535  -1.781 1.900  -3.513 C03 UWO 9  
UWO C05 C10 C 0 1 Y N N N N N -13.168 -2.247 -1.497 -1.339 0.703  -1.037 C05 UWO 10 
UWO C06 C11 C 0 1 Y N N N N N -13.726 -0.930 -1.404 -1.687 -0.490 -1.656 C06 UWO 11 
UWO C07 C12 C 0 1 Y N N N N N -14.970 -0.670 -1.984 -2.651 -1.296 -1.089 C07 UWO 12 
UWO C08 C13 C 0 1 Y N N N N N -15.665 -1.699 -2.652 -3.268 -0.921 0.108  C08 UWO 13 
UWO C09 C14 C 0 1 N N N N N N -17.020 -1.416 -3.313 -4.284 -1.798 0.721  C09 UWO 14 
UWO C11 C15 C 0 1 N N N N N N -17.792 -2.107 -5.373 -5.624 -3.773 0.787  C11 UWO 15 
UWO C14 C16 C 0 1 Y N N N N N -13.850 -3.258 -2.154 -1.973 1.097  0.135  C14 UWO 16 
UWO C16 C17 C 0 1 N N N N N N -12.005 -5.277 -1.820 -0.435 2.709  1.114  C16 UWO 17 
UWO C18 C18 C 0 1 N N N N N N -9.380  -5.186 -2.249 1.948  2.903  1.064  C18 UWO 18 
UWO C19 C19 C 0 1 N N N N N N -9.382  -6.695 -2.494 2.001  3.678  2.345  C19 UWO 19 
UWO C23 C20 C 0 1 N N R N N N -10.660 -3.005 -1.598 0.899  1.731  -0.816 C23 UWO 20 
UWO C25 C21 C 0 1 Y N N N N N -10.971 -2.258 -3.945 2.783  0.098  -1.044 C25 UWO 21 
UWO C27 C22 C 0 1 Y N N N N N -10.986 0.007  -4.795 2.692  -2.065 -0.021 C27 UWO 22 
UWO C32 C23 C 0 1 Y N N N N N -10.775 0.447  -3.460 1.436  -1.775 0.479  C32 UWO 23 
UWO C33 C24 C 0 1 Y N N N N N -10.658 -0.456 -2.361 0.858  -0.545 0.225  C33 UWO 24 
UWO F29 F1  F 0 1 N N N N N N -10.633 2.199  -5.955 4.076  -3.324 1.439  F29 UWO 25 
UWO F30 F2  F 0 1 N N N N N N -10.579 0.283  -7.137 2.325  -4.370 0.408  F30 UWO 26 
UWO F31 F3  F 0 1 N N N N N N -12.490 1.062  -6.280 4.162  -3.756 -0.803 F31 UWO 27 
UWO N04 N1  N 0 1 N N N N N N -11.864 -2.571 -0.917 -0.331 1.516  -1.546 N04 UWO 28 
UWO N15 N2  N 0 1 N N N N N N -13.288 -4.650 -2.270 -1.656 2.352  0.641  N15 UWO 29 
UWO O01 O1  O 0 1 N N N N N N -10.676 -2.904 1.039  0.367  2.826  -3.196 O01 UWO 30 
UWO O10 O2  O 0 1 N N N N N N -17.624 -2.457 -4.019 -4.617 -2.961 0.127  O10 UWO 31 
UWO O12 O3  O 0 1 N N N N N N -17.520 -0.337 -3.280 -4.819 -1.472 1.762  O12 UWO 32 
UWO O22 O4  O 0 1 N N N N N N -8.394  -4.520 -2.340 2.990  2.645  0.492  O22 UWO 33 
UWO H1  H1  H 0 1 N N N N N N -15.651 -3.764 -3.277 -3.395 0.583  1.650  H1  UWO 34 
UWO H3  H3  H 0 1 N N N N N N -10.966 -6.770 -3.954 0.581  5.173  1.696  H3  UWO 35 
UWO H4  H4  H 0 1 N N N N N N -10.721 -8.295 -3.037 0.674  4.966  3.465  H4  UWO 36 
UWO H5  H5  H 0 1 N N N N N N -12.846 -7.181 -2.423 -0.344 2.717  3.256  H5  UWO 37 
UWO H6  H6  H 0 1 N N N N N N -11.715 -7.274 -1.030 -1.408 3.960  2.559  H6  UWO 38 
UWO H7  H7  H 0 1 N N N N N N -11.252 -1.745 -6.014 4.345  -1.355 -1.176 H7  UWO 39 
UWO H8  H8  H 0 1 N N N N N N -12.543 -2.257 2.577  -1.551 1.450  -4.479 H8  UWO 40 
UWO H9  H9  H 0 1 N N N N N N -13.205 -1.159 1.318  -2.439 1.237  -2.951 H9  UWO 41 
UWO H10 H10 H 0 1 N N N N N N -13.741 -2.873 1.388  -2.277 2.858  -3.668 H10 UWO 42 
UWO H11 H11 H 0 1 N N N N N N -13.190 -0.146 -0.890 -1.207 -0.784 -2.577 H11 UWO 43 
UWO H12 H12 H 0 1 N N N N N N -15.399 0.319  -1.921 -2.931 -2.221 -1.572 H12 UWO 44 
UWO H13 H13 H 0 1 N N N N N N -18.269 -2.940 -5.911 -5.798 -4.679 0.206  H13 UWO 45 
UWO H14 H14 H 0 1 N N N N N N -18.428 -1.212 -5.444 -5.276 -4.043 1.784  H14 UWO 46 
UWO H15 H15 H 0 1 N N N N N N -16.810 -1.895 -5.821 -6.552 -3.208 0.866  H15 UWO 47 
UWO H17 H17 H 0 1 N N N N N N -9.116  -7.208 -1.558 2.835  4.379  2.315  H17 UWO 48 
UWO H18 H18 H 0 1 N N N N N N -8.635  -6.931 -3.266 2.126  2.992  3.183  H18 UWO 49 
UWO H19 H19 H 0 1 N N N N N N -9.795  -2.787 -0.955 1.577  2.306  -1.446 H19 UWO 50 
UWO H20 H20 H 0 1 N N N N N N -11.022 -3.318 -4.144 3.309  0.829  -1.641 H20 UWO 51 
UWO H21 H21 H 0 1 N N N N N N -10.700 1.507  -3.270 0.911  -2.506 1.076  H21 UWO 52 
UWO H22 H22 H 0 1 N N N N N N -10.472 -0.092 -1.361 -0.120 -0.316 0.623  H22 UWO 53 
UWO H23 H23 H 0 1 N N N N N N -13.896 -5.286 -2.745 -2.358 3.021  0.656  H23 UWO 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 
UWO F30 C28 SING N N 1  
UWO F31 C28 SING N N 2  
UWO C28 F29 SING N N 3  
UWO C28 C27 SING N N 4  
UWO C11 O10 SING N N 5  
UWO C26 C27 DOUB Y N 6  
UWO C26 C25 SING Y N 7  
UWO C27 C32 SING Y N 8  
UWO O10 C09 SING N N 9  
UWO C25 C24 DOUB Y N 10 
UWO C32 C33 DOUB Y N 11 
UWO C09 O12 DOUB N N 12 
UWO C09 C08 SING N N 13 
UWO C20 C19 SING N N 14 
UWO C20 C21 SING N N 15 
UWO C13 C08 DOUB Y N 16 
UWO C13 C14 SING Y N 17 
UWO C08 C07 SING Y N 18 
UWO C24 C33 SING Y N 19 
UWO C24 C23 SING N N 20 
UWO C19 C18 SING N N 21 
UWO O22 C18 DOUB N N 22 
UWO N15 C14 SING N N 23 
UWO N15 C16 SING N N 24 
UWO C18 C17 SING N N 25 
UWO C14 C05 DOUB Y N 26 
UWO C21 C16 SING N N 27 
UWO C07 C06 DOUB Y N 28 
UWO C17 C16 DOUB N N 29 
UWO C17 C23 SING N N 30 
UWO C23 N04 SING N N 31 
UWO C05 C06 SING Y N 32 
UWO C05 N04 SING N N 33 
UWO N04 C02 SING N N 34 
UWO C02 O01 DOUB N N 35 
UWO C02 C03 SING N N 36 
UWO C13 H1  SING N N 37 
UWO C20 H3  SING N N 38 
UWO C20 H4  SING N N 39 
UWO C21 H5  SING N N 40 
UWO C21 H6  SING N N 41 
UWO C26 H7  SING N N 42 
UWO C03 H8  SING N N 43 
UWO C03 H9  SING N N 44 
UWO C03 H10 SING N N 45 
UWO C06 H11 SING N N 46 
UWO C07 H12 SING N N 47 
UWO C11 H13 SING N N 48 
UWO C11 H14 SING N N 49 
UWO C11 H15 SING N N 50 
UWO C19 H17 SING N N 51 
UWO C19 H18 SING N N 52 
UWO C23 H19 SING N N 53 
UWO C25 H20 SING N N 54 
UWO C32 H21 SING N N 55 
UWO C33 H22 SING N N 56 
UWO N15 H23 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 
UWO InChI            InChI                1.06  "InChI=1S/C24H21F3N2O4/c1-13(30)29-19-11-8-15(23(32)33-2)12-18(19)28-17-4-3-5-20(31)21(17)22(29)14-6-9-16(10-7-14)24(25,26)27/h6-12,22,28H,3-5H2,1-2H3/t22-/m1/s1" 
UWO InChIKey         InChI                1.06  JYNGJASZTLERPY-JOCHJYFZSA-N                                                                                                                                        
UWO SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc2N([C@H](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O"                                                                                                
UWO SMILES           CACTVS               3.385 "COC(=O)c1ccc2N([CH](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O"                                                                                                 
UWO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1c2ccc(cc2NC3=C([C@H]1c4ccc(cc4)C(F)(F)F)C(=O)CCC3)C(=O)OC"                                                                                                
UWO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1c2ccc(cc2NC3=C(C1c4ccc(cc4)C(F)(F)F)C(=O)CCC3)C(=O)OC"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           UWO 
_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        "methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UWO "Create component" 2023-06-23 PDBJ 
UWO "Initial release"  2023-08-16 RCSB 
UWO "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UWO 
_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               C03 
_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      ? 
# 
