data_T43
# 
_chem_comp.id                                    T43 
_chem_comp.name                                  "2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 F4 N5 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-18 
_chem_comp.pdbx_modified_date                    2022-08-19 
_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                        669.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T43 
_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        8DPR 
_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 
T43 NAI N1  N 0 1 Y N N 7.823  -4.238 22.171 -4.982 0.096  -0.329 NAI T43 1  
T43 CAD C1  C 0 1 Y N N 8.426  -4.891 23.197 -6.202 -0.106 -0.823 CAD T43 2  
T43 CAE C2  C 0 1 Y N N 7.899  -5.208 24.410 -6.664 -1.165 -1.646 CAE T43 3  
T43 FAJ F1  F 0 1 N N N 6.649  -4.861 24.677 -5.811 -2.143 -2.024 FAJ T43 4  
T43 CAF C3  C 0 1 Y N N 8.639  -5.876 25.408 -7.961 -1.203 -2.058 CAF T43 5  
T43 CAA C4  C 0 1 Y N N 9.958  -6.205 25.118 -8.857 -0.210 -1.683 CAA T43 6  
T43 CAB C5  C 0 1 Y N N 10.477 -5.851 23.874 -8.441 0.831  -0.886 CAB T43 7  
T43 CAC C6  C 0 1 Y N N 9.733  -5.223 22.953 -7.116 0.892  -0.451 CAC T43 8  
T43 SAG S1  S 0 1 Y N N 10.150 -4.662 21.298 -6.274 2.064  0.559  SAG T43 9  
T43 CAH C7  C 0 1 Y N N 8.531  -4.020 21.038 -4.786 1.140  0.405  CAH T43 10 
T43 C   C8  C 0 1 N N N 7.969  -3.360 19.970 -3.502 1.504  1.023  C   T43 11 
T43 O   O1  O 0 1 N N N 6.982  -3.892 19.420 -3.394 2.552  1.623  O   T43 12 
T43 CA  C9  C 0 1 N N S 7.967  -1.763 20.189 -2.321 0.575  0.909  CA  T43 13 
T43 CB  C10 C 0 1 N N N 7.449  -0.987 18.964 -2.386 -0.471 2.023  CB  T43 14 
T43 CG  C11 C 0 1 N N S 7.143  0.490  19.301 -3.599 -1.377 1.802  CG  T43 15 
T43 CD1 C12 C 0 1 N N N 5.947  0.579  20.263 -3.776 -2.346 2.994  CD1 T43 16 
T43 CAQ C13 C 0 1 N N N 5.536  2.081  20.034 -4.263 -3.630 2.287  CAQ T43 17 
T43 NAR N2  N 0 1 N N N 5.871  2.254  18.485 -3.746 -3.543 0.916  NAR T43 18 
T43 CD2 C14 C 0 1 N N N 6.750  1.269  18.162 -3.371 -2.287 0.615  CD2 T43 19 
T43 OAT O2  O 0 1 N N N 7.258  1.164  17.043 -2.916 -1.935 -0.453 OAT T43 20 
T43 N   N3  N 0 1 N N N 9.295  -1.209 20.553 -1.081 1.345  1.034  N   T43 21 
T43 CAV C15 C 0 1 N N N 9.714  -0.780 21.764 0.044  0.913  0.431  CAV T43 22 
T43 SAX S2  S 0 1 N N N 8.747  -0.985 23.103 -0.002 -0.373 -0.520 SAX T43 23 
T43 CAW C16 C 0 1 N N S 11.093 -0.340 21.927 1.345  1.641  0.651  CAW T43 24 
T43 CBB C17 C 0 1 N N R 11.861 -1.330 22.804 1.265  3.071  0.075  CBB T43 25 
T43 CBC C18 C 0 1 N N N 13.348 -1.137 23.121 2.575  3.786  -0.264 CBC T43 26 
T43 CBD C19 C 0 1 N N N 14.155 -0.125 22.295 3.865  3.211  0.324  CBD T43 27 
T43 CBE C20 C 0 1 N N N 14.163 -2.377 23.509 2.533  5.310  -0.398 CBE T43 28 
T43 CBA C21 C 0 1 N N S 12.249 -0.657 24.125 1.865  2.964  -1.342 CBA T43 29 
T43 CAZ C22 C 0 1 N N N 11.764 0.745  24.103 2.255  1.478  -1.499 CAZ T43 30 
T43 NAY N4  N 0 1 N N N 11.225 0.896  22.634 2.436  0.991  -0.112 NAY T43 31 
T43 CBF C23 C 0 1 N N N 10.743 1.964  22.030 3.381  0.148  0.352  CBF T43 32 
T43 OBH O3  O 0 1 N N N 10.347 1.906  20.867 3.349  -0.222 1.506  OBH T43 33 
T43 CBG C24 C 0 1 N N S 10.801 3.293  22.850 4.476  -0.333 -0.565 CBG T43 34 
T43 CBP C25 C 0 1 N N N 9.409  3.941  23.148 4.021  -1.607 -1.278 CBP T43 35 
T43 CBR C26 C 0 1 N N N 9.571  5.055  24.171 3.591  -2.647 -0.241 CBR T43 36 
T43 CBS C27 C 0 1 N N N 8.475  2.927  23.836 2.840  -1.284 -2.196 CBS T43 37 
T43 CBQ C28 C 0 1 N N N 8.725  4.574  21.898 5.176  -2.166 -2.111 CBQ T43 38 
T43 NBI N5  N 0 1 N N N 11.766 4.184  22.134 5.680  -0.616 0.221  NBI T43 39 
T43 CBJ C29 C 0 1 N N N 12.894 4.608  22.753 6.893  -0.567 -0.365 CBJ T43 40 
T43 OBO O4  O 0 1 N N N 13.062 4.467  23.976 6.988  -0.289 -1.541 OBO T43 41 
T43 CBK C30 C 0 1 N N N 13.855 5.442  21.863 8.132  -0.859 0.443  CBK T43 42 
T43 FBM F2  F 0 1 N N N 13.560 5.155  20.454 8.057  -2.157 0.959  FBM T43 43 
T43 FBN F3  F 0 1 N N N 15.204 5.174  22.099 9.260  -0.746 -0.376 FBN T43 44 
T43 FBL F4  F 0 1 N N N 13.672 6.778  22.147 8.227  0.057  1.497  FBL T43 45 
T43 H1  H1  H 0 1 N N N 8.197  -6.123 26.362 -8.298 -2.016 -2.684 H1  T43 46 
T43 H2  H2  H 0 1 N N N 10.568 -6.724 25.842 -9.883 -0.255 -2.018 H2  T43 47 
T43 H3  H3  H 0 1 N N N 11.506 -6.089 23.646 -9.140 1.601  -0.596 H3  T43 48 
T43 H4  H4  H 0 1 N N N 7.275  -1.562 21.020 -2.343 0.076  -0.060 H4  T43 49 
T43 H5  H5  H 0 1 N N N 6.527  -1.467 18.603 -1.477 -1.072 2.011  H5  T43 50 
T43 H6  H6  H 0 1 N N N 8.213  -1.020 18.174 -2.478 0.029  2.987  H6  T43 51 
T43 H7  H7  H 0 1 N N N 8.025  0.935  19.784 -4.499 -0.780 1.659  H7  T43 52 
T43 H8  H8  H 0 1 N N N 5.141  -0.114 19.980 -2.827 -2.516 3.503  H8  T43 53 
T43 H9  H9  H 0 1 N N N 6.244  0.390  21.305 -4.528 -1.974 3.690  H9  T43 54 
T43 H10 H10 H 0 1 N N N 6.135  2.763  20.656 -3.861 -4.511 2.786  H10 T43 55 
T43 H11 H11 H 0 1 N N N 4.467  2.243  20.237 -5.352 -3.666 2.279  H11 T43 56 
T43 H12 H12 H 0 1 N N N 5.505  2.952  17.870 -3.682 -4.294 0.306  H12 T43 57 
T43 H13 H13 H 0 1 N N N 9.962  -1.145 19.811 -1.069 2.165  1.551  H13 T43 58 
T43 H14 H14 H 0 1 N N N 11.585 -0.274 20.945 1.588  1.670  1.713  H14 T43 59 
T43 H15 H15 H 0 1 N N N 11.467 -2.355 22.863 0.376  3.659  0.303  H15 T43 60 
T43 H16 H16 H 0 1 N N N 15.196 -0.110 22.649 3.997  2.186  -0.023 H16 T43 61 
T43 H17 H17 H 0 1 N N N 14.132 -0.416 21.235 4.713  3.816  0.001  H17 T43 62 
T43 H18 H18 H 0 1 N N N 13.714 0.876  22.410 3.804  3.222  1.412  H18 T43 63 
T43 H19 H19 H 0 1 N N N 13.533 -3.061 24.097 2.201  5.747  0.544  H19 T43 64 
T43 H20 H20 H 0 1 N N N 14.509 -2.888 22.598 3.529  5.681  -0.640 H20 T43 65 
T43 H21 H21 H 0 1 N N N 15.032 -2.071 24.110 1.839  5.586  -1.192 H21 T43 66 
T43 H22 H22 H 0 1 N N N 12.128 -1.241 25.049 1.416  3.471  -2.196 H22 T43 67 
T43 H23 H23 H 0 1 N N N 12.583 1.452  24.300 1.456  0.926  -1.994 H23 T43 68 
T43 H24 H24 H 0 1 N N N 10.961 0.899  24.839 3.184  1.386  -2.061 H24 T43 69 
T43 H25 H25 H 0 1 N N N 11.246 3.042  23.824 4.697  0.438  -1.303 H25 T43 70 
T43 H26 H26 H 0 1 N N N 10.052 4.655  25.076 2.768  -2.249 0.352  H26 T43 71 
T43 H27 H27 H 0 1 N N N 10.196 5.854  23.746 3.266  -3.555 -0.749 H27 T43 72 
T43 H28 H28 H 0 1 N N N 8.582  5.461  24.430 4.432  -2.877 0.413  H28 T43 73 
T43 H29 H29 H 0 1 N N N 8.982  2.497  24.712 3.156  -0.569 -2.956 H29 T43 74 
T43 H30 H30 H 0 1 N N N 7.555  3.436  24.158 2.494  -2.198 -2.678 H30 T43 75 
T43 H31 H31 H 0 1 N N N 8.221  2.124  23.129 2.030  -0.854 -1.608 H31 T43 76 
T43 H32 H32 H 0 1 N N N 7.756  5.006  22.189 6.018  -2.396 -1.457 H32 T43 77 
T43 H33 H33 H 0 1 N N N 9.371  5.365  21.488 4.852  -3.074 -2.619 H33 T43 78 
T43 H34 H34 H 0 1 N N N 8.566  3.798  21.135 5.483  -1.426 -2.850 H34 T43 79 
T43 H35 H35 H 0 1 N N N 11.578 4.468  21.194 5.604  -0.839 1.162  H35 T43 80 
# 
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 
T43 OAT CD2 DOUB N N 1  
T43 CD2 NAR SING N N 2  
T43 CD2 CG  SING N N 3  
T43 NAR CAQ SING N N 4  
T43 CB  CG  SING N N 5  
T43 CB  CA  SING N N 6  
T43 CG  CD1 SING N N 7  
T43 O   C   DOUB N N 8  
T43 C   CA  SING N N 9  
T43 C   CAH SING N N 10 
T43 CAQ CD1 SING N N 11 
T43 CA  N   SING N N 12 
T43 FBM CBK SING N N 13 
T43 N   CAV SING N N 14 
T43 OBH CBF DOUB N N 15 
T43 CAH SAG SING Y N 16 
T43 CAH NAI DOUB Y N 17 
T43 SAG CAC SING Y N 18 
T43 CAV CAW SING N N 19 
T43 CAV SAX DOUB N N 20 
T43 CBK FBN SING N N 21 
T43 CBK FBL SING N N 22 
T43 CBK CBJ SING N N 23 
T43 CBQ CBP SING N N 24 
T43 CAW NAY SING N N 25 
T43 CAW CBB SING N N 26 
T43 CBF NAY SING N N 27 
T43 CBF CBG SING N N 28 
T43 NBI CBJ SING N N 29 
T43 NBI CBG SING N N 30 
T43 NAI CAD SING Y N 31 
T43 CBD CBC SING N N 32 
T43 NAY CAZ SING N N 33 
T43 CBJ OBO DOUB N N 34 
T43 CBB CBC SING N N 35 
T43 CBB CBA SING N N 36 
T43 CBG CBP SING N N 37 
T43 CAC CAD DOUB Y N 38 
T43 CAC CAB SING Y N 39 
T43 CBC CBE SING N N 40 
T43 CBC CBA SING N N 41 
T43 CBP CBS SING N N 42 
T43 CBP CBR SING N N 43 
T43 CAD CAE SING Y N 44 
T43 CAB CAA DOUB Y N 45 
T43 CAZ CBA SING N N 46 
T43 CAE FAJ SING N N 47 
T43 CAE CAF DOUB Y N 48 
T43 CAA CAF SING Y N 49 
T43 CAF H1  SING N N 50 
T43 CAA H2  SING N N 51 
T43 CAB H3  SING N N 52 
T43 CA  H4  SING N N 53 
T43 CB  H5  SING N N 54 
T43 CB  H6  SING N N 55 
T43 CG  H7  SING N N 56 
T43 CD1 H8  SING N N 57 
T43 CD1 H9  SING N N 58 
T43 CAQ H10 SING N N 59 
T43 CAQ H11 SING N N 60 
T43 NAR H12 SING N N 61 
T43 N   H13 SING N N 62 
T43 CAW H14 SING N N 63 
T43 CBB H15 SING N N 64 
T43 CBD H16 SING N N 65 
T43 CBD H17 SING N N 66 
T43 CBD H18 SING N N 67 
T43 CBE H19 SING N N 68 
T43 CBE H20 SING N N 69 
T43 CBE H21 SING N N 70 
T43 CBA H22 SING N N 71 
T43 CAZ H23 SING N N 72 
T43 CAZ H24 SING N N 73 
T43 CBG H25 SING N N 74 
T43 CBR H26 SING N N 75 
T43 CBR H27 SING N N 76 
T43 CBR H28 SING N N 77 
T43 CBS H29 SING N N 78 
T43 CBS H30 SING N N 79 
T43 CBS H31 SING N N 80 
T43 CBQ H32 SING N N 81 
T43 CBQ H33 SING N N 82 
T43 CBQ H34 SING N N 83 
T43 NBI H35 SING N N 84 
# 
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 
T43 SMILES           ACDLabs              12.01 "FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C"                                                                                                                                                                                
T43 InChI            InChI                1.06  "InChI=1S/C30H35F4N5O4S2/c1-28(2,3)22(38-27(43)30(32,33)34)26(42)39-12-14-18(29(14,4)5)20(39)24(44)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,44)(H,38,43)/t13-,14-,16-,18-,20-,22+/m0/s1" 
T43 InChIKey         InChI                1.06  GDKLDALGJZVEKT-MCUUEWDYSA-N                                                                                                                                                                                                                                             
T43 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=S)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5cccc(F)c5n4)C2(C)C"                                                                                                                                                     
T43 SMILES           CACTVS               3.385 "CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=S)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5cccc(F)c5n4)C2(C)C"                                                                                                                                                              
T43 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=S)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4nc5c(cccc5s4)F)C"                                                                                                                                                   
T43 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=S)NC(CC3CCNC3=O)C(=O)c4nc5c(cccc5s4)F)C"                                                                                                                                                                              
# 
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 
T43 "SYSTEMATIC NAME" ACDLabs              12.01 "2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide"                                                               
T43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,2,2-tris(fluoranyl)-~{N}-[(2~{S})-1-[(1~{R},2~{S},5~{S})-2-[[(2~{S})-1-(4-fluoranyl-1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamothioyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T43 "Create component" 2022-07-18 RCSB 
T43 "Initial release"  2022-08-24 RCSB 
# 
