data_M53
# 
_chem_comp.id                                    M53 
_chem_comp.name                                  "tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 F3 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-14 
_chem_comp.pdbx_modified_date                    2023-03-10 
_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                        517.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M53 
_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        7UA7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
M53 C11 C1  C 0 1 N N N 22.845 18.499 6.098  2.014  1.729  -1.071 C11 M53 1  
M53 C13 C2  C 0 1 N N N 21.483 19.441 4.269  2.611  4.023  -1.351 C13 M53 2  
M53 C15 C3  C 0 1 N N N 22.226 18.539 3.321  1.189  4.510  -1.063 C15 M53 3  
M53 C18 C4  C 0 1 Y N N 22.536 15.006 7.363  1.349  -1.916 -1.303 C18 M53 4  
M53 C19 C5  C 0 1 Y N N 23.363 14.444 8.323  2.324  -2.688 -1.904 C19 M53 5  
M53 O01 O1  O 0 1 N N N 21.212 18.286 8.243  1.846  -0.897 1.720  O01 M53 6  
M53 C02 C6  C 0 1 N N N 21.389 17.105 8.340  2.330  -0.704 0.625  C02 M53 7  
M53 C04 C7  C 0 1 Y N N 19.757 16.804 9.951  4.495  -0.804 1.584  C04 M53 8  
M53 C09 C8  C 0 1 N N R 22.106 16.442 7.201  1.438  -0.588 -0.584 C09 M53 9  
M53 C14 C9  C 0 1 N N N 20.042 19.612 3.836  3.263  4.939  -2.388 C14 M53 10 
M53 C16 C10 C 0 1 N N N 22.039 20.844 4.370  3.431  4.049  -0.060 C16 M53 11 
M53 C20 C11 C 0 1 Y N N 23.607 13.071 8.275  1.987  -3.885 -2.507 C20 M53 12 
M53 C21 C12 C 0 1 Y N N 23.039 12.300 7.250  0.671  -4.309 -2.508 C21 M53 13 
M53 C22 C13 C 0 1 Y N N 22.259 12.862 6.313  -0.306 -3.542 -1.909 C22 M53 14 
M53 C23 C14 C 0 1 Y N N 22.024 14.221 6.394  0.026  -2.329 -1.302 C23 M53 15 
M53 C25 C15 C 0 1 N N N 20.790 14.566 4.390  -2.132 -1.547 -0.488 C25 M53 16 
M53 C26 C16 C 0 1 Y N N 19.858 15.328 3.479  -2.919 -0.451 0.116  C26 M53 17 
M53 C27 C17 C 0 1 Y N N 19.255 16.511 3.826  -2.272 0.656  0.668  C27 M53 18 
M53 C28 C18 C 0 1 Y N N 18.426 17.160 2.946  -3.013 1.674  1.230  C28 M53 19 
M53 C29 C19 C 0 1 Y N N 18.160 16.640 1.706  -4.394 1.600  1.249  C29 M53 20 
M53 C30 C20 C 0 1 Y N N 18.749 15.499 1.303  -5.042 0.506  0.704  C30 M53 21 
M53 C31 C21 C 0 1 N N N 18.423 14.946 -0.057 -6.547 0.434  0.729  C31 M53 22 
M53 C35 C22 C 0 1 Y N N 19.581 14.846 2.198  -4.313 -0.517 0.133  C35 M53 23 
M53 C37 C23 C 0 1 N N N 21.015 16.244 6.186  -0.006 -0.281 -0.157 C37 M53 24 
M53 F32 F1  F 0 1 N N N 17.164 14.598 -0.001 -7.059 1.579  1.348  F32 M53 25 
M53 F33 F2  F 0 1 N N N 18.582 15.770 -1.101 -7.032 0.356  -0.581 F33 M53 26 
M53 F34 F3  F 0 1 N N N 19.153 13.886 -0.280 -6.948 -0.701 1.443  F34 M53 27 
M53 N03 N1  N 0 1 N N N 20.931 16.423 9.392  3.667  -0.592 0.490  N03 M53 28 
M53 N05 N2  N 0 1 Y N N 18.877 17.448 9.267  4.104  -1.130 2.836  N05 M53 29 
M53 N06 N3  N 0 1 Y N N 17.856 17.586 10.103 5.293  -1.240 3.578  N06 M53 30 
M53 N07 N4  N 0 1 Y N N 18.270 17.114 11.278 6.263  -0.987 2.767  N07 M53 31 
M53 N08 N5  N 0 1 Y N N 19.471 16.611 11.164 5.807  -0.729 1.595  N08 M53 32 
M53 N10 N6  N 0 1 N N N 23.131 17.302 6.639  1.938  0.450  -1.489 N10 M53 33 
M53 N24 N7  N 0 1 N N N 21.231 14.973 5.563  -0.800 -1.411 -0.648 N24 M53 34 
M53 O12 O2  O 0 1 N N N 21.583 18.797 5.501  2.562  2.666  -1.867 O12 M53 35 
M53 O17 O3  O 0 1 N N N 23.576 19.426 6.079  1.582  2.037  0.023  O17 M53 36 
M53 O36 O4  O 0 1 N N N 21.182 13.533 3.951  -2.685 -2.570 -0.841 O36 M53 37 
M53 H1  H1  H 0 1 N N N 23.268 18.431 3.657  1.225  5.528  -0.676 H1  M53 38 
M53 H2  H2  H 0 1 N N N 21.743 17.551 3.301  0.605  4.491  -1.983 H2  M53 39 
M53 H3  H3  H 0 1 N N N 22.210 18.975 2.311  0.724  3.857  -0.324 H3  M53 40 
M53 H4  H4  H 0 1 N N N 23.809 15.056 9.092  3.351  -2.355 -1.903 H4  M53 41 
M53 H5  H5  H 0 1 N N N 19.522 20.274 4.544  4.276  4.593  -2.594 H5  M53 42 
M53 H6  H6  H 0 1 N N N 20.012 20.055 2.830  2.679  4.921  -3.308 H6  M53 43 
M53 H7  H7  H 0 1 N N N 19.545 18.631 3.820  3.299  5.958  -2.001 H7  M53 44 
M53 H8  H8  H 0 1 N N N 21.436 21.428 5.081  4.443  3.702  -0.266 H8  M53 45 
M53 H9  H9  H 0 1 N N N 23.081 20.801 4.721  3.467  5.067  0.327  H9  M53 46 
M53 H10 H10 H 0 1 N N N 22.005 21.324 3.381  2.966  3.396  0.679  H10 M53 47 
M53 H11 H11 H 0 1 N N N 24.230 12.604 9.023  2.750  -4.488 -2.977 H11 M53 48 
M53 H12 H12 H 0 1 N N N 23.232 11.238 7.214  0.407  -5.245 -2.979 H12 M53 49 
M53 H13 H13 H 0 1 N N N 21.828 12.269 5.520  -1.332 -3.877 -1.916 H13 M53 50 
M53 H14 H14 H 0 1 N N N 19.435 16.936 4.802  -1.194 0.714  0.654  H14 M53 51 
M53 H15 H15 H 0 1 N N N 17.975 18.098 3.236  -2.513 2.531  1.657  H15 M53 52 
M53 H16 H16 H 0 1 N N N 17.472 17.150 1.047  -4.970 2.400  1.691  H16 M53 53 
M53 H17 H17 H 0 1 N N N 20.038 13.918 1.889  -4.820 -1.371 -0.292 H17 M53 54 
M53 H18 H18 H 0 1 N N N 21.055 17.043 5.431  -0.073 -0.211 0.928  H18 M53 55 
M53 H19 H19 H 0 1 N N N 20.034 16.257 6.683  -0.348 0.646  -0.617 H19 M53 56 
M53 H20 H20 H 0 1 N N N 21.444 15.647 9.760  4.050  -0.365 -0.372 H20 M53 57 
M53 H21 H21 H 0 1 N N N 18.947 17.770 8.323  3.197  -1.261 3.155  H21 M53 58 
M53 H22 H22 H 0 1 N N N 24.082 16.994 6.655  2.214  0.217  -2.389 H22 M53 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 
M53 F33 C31 SING N N 1  
M53 F34 C31 SING N N 2  
M53 C31 F32 SING N N 3  
M53 C31 C30 SING N N 4  
M53 C30 C29 DOUB Y N 5  
M53 C30 C35 SING Y N 6  
M53 C29 C28 SING Y N 7  
M53 C35 C26 DOUB Y N 8  
M53 C28 C27 DOUB Y N 9  
M53 C15 C13 SING N N 10 
M53 C26 C27 SING Y N 11 
M53 C26 C25 SING N N 12 
M53 C14 C13 SING N N 13 
M53 O36 C25 DOUB N N 14 
M53 C13 C16 SING N N 15 
M53 C13 O12 SING N N 16 
M53 C25 N24 SING N N 17 
M53 O12 C11 SING N N 18 
M53 N24 C37 SING N N 19 
M53 N24 C23 SING N N 20 
M53 O17 C11 DOUB N N 21 
M53 C11 N10 SING N N 22 
M53 C37 C09 SING N N 23 
M53 C22 C23 DOUB Y N 24 
M53 C22 C21 SING Y N 25 
M53 C23 C18 SING Y N 26 
M53 N10 C09 SING N N 27 
M53 C09 C18 SING N N 28 
M53 C09 C02 SING N N 29 
M53 C21 C20 DOUB Y N 30 
M53 C18 C19 DOUB Y N 31 
M53 O01 C02 DOUB N N 32 
M53 C20 C19 SING Y N 33 
M53 C02 N03 SING N N 34 
M53 N05 C04 SING Y N 35 
M53 N05 N06 SING Y N 36 
M53 N03 C04 SING N N 37 
M53 C04 N08 DOUB Y N 38 
M53 N06 N07 DOUB Y N 39 
M53 N08 N07 SING Y N 40 
M53 C15 H1  SING N N 41 
M53 C15 H2  SING N N 42 
M53 C15 H3  SING N N 43 
M53 C19 H4  SING N N 44 
M53 C14 H5  SING N N 45 
M53 C14 H6  SING N N 46 
M53 C14 H7  SING N N 47 
M53 C16 H8  SING N N 48 
M53 C16 H9  SING N N 49 
M53 C16 H10 SING N N 50 
M53 C20 H11 SING N N 51 
M53 C21 H12 SING N N 52 
M53 C22 H13 SING N N 53 
M53 C27 H14 SING N N 54 
M53 C28 H15 SING N N 55 
M53 C29 H16 SING N N 56 
M53 C35 H17 SING N N 57 
M53 C37 H18 SING N N 58 
M53 C37 H19 SING N N 59 
M53 N03 H20 SING N N 60 
M53 N05 H21 SING N N 61 
M53 N10 H22 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 
M53 SMILES           ACDLabs              12.01 "O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21"                                                                                                                               
M53 InChI            InChI                1.03  "InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1" 
M53 InChIKey         InChI                1.03  RFHIEPXMXRQDKW-QFIPXVFZSA-N                                                                                                                                                                             
M53 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4"                                                                                                                            
M53 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[C]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4"                                                                                                                             
M53 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@]1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)Nc4[nH]nnn4"                                                                                                                            
M53 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)Nc4[nH]nnn4"                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
M53 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate"                   
M53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(3~{R})-3-(1~{H}-1,2,3,4-tetrazol-5-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]carbonyl-2~{H}-indol-3-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M53 "Create component" 2022-03-14 RCSB 
M53 "Initial release"  2023-03-15 RCSB 
# 
