data_UTU
# 
_chem_comp.id                                    UTU 
_chem_comp.name                                  "[2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 F N3 O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-25 
_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                        577.686 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UTU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8E6C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
UTU N1  N1  N 0 1 N N N N N N -21.402 24.082 1.642  0.280  0.280  -0.163 N1  UTU 1  
UTU C2  C1  C 0 1 N N S N N N -21.126 25.501 1.804  -1.040 0.375  0.467  C2  UTU 2  
UTU O2  O1  O 0 1 N N N N N N -19.407 24.192 8.006  -6.903 -2.670 1.566  O2  UTU 3  
UTU N3  N2  N 0 1 N N N N N N -21.461 23.177 8.024  -6.126 -4.448 0.391  N3  UTU 4  
UTU C4  C2  C 0 1 N N N N N N -20.739 25.991 -0.700 -2.420 1.768  2.016  C4  UTU 5  
UTU C5  C3  C 0 1 N N N N N N -19.256 26.233 -0.466 -2.107 0.894  3.232  C5  UTU 6  
UTU C6  C4  C 0 1 N N N N N N -21.234 26.829 -1.869 -2.709 3.198  2.476  C6  UTU 7  
UTU N2  N3  N 0 1 N N N N N N -20.914 26.535 3.999  -3.401 0.045  -0.193 N2  UTU 8  
UTU O4  O2  O 0 1 N N N N N N -22.984 26.139 3.185  -1.807 0.017  -1.736 O4  UTU 9  
UTU C7  C5  C 0 1 N N N N N N -21.762 26.091 3.065  -2.109 0.133  -0.567 C7  UTU 10 
UTU C8  C6  C 0 1 N N S N N N -21.323 27.137 5.269  -4.425 -0.314 -1.177 C8  UTU 11 
UTU C1  C7  C 0 1 N N N N N N -21.056 23.220 2.615  1.369  0.025  0.589  C1  UTU 12 
UTU C10 C8  C 0 1 N N S N N N -21.237 24.920 6.528  -5.032 -2.402 0.054  C10 UTU 13 
UTU C11 C9  C 0 1 N N N N N N -20.576 24.075 7.601  -6.130 -3.158 0.769  C11 UTU 14 
UTU C12 C10 C 0 1 N N N N N N -22.766 23.310 7.386  -5.055 -4.716 -0.576 C12 UTU 15 
UTU C13 C11 C 0 1 N N N N N N -22.713 24.726 6.838  -4.631 -3.332 -1.116 C13 UTU 16 
UTU C14 C12 C 0 1 N N R N N N -20.894 28.591 5.319  -4.980 0.957  -1.823 C14 UTU 17 
UTU C15 C13 C 0 1 N N N N N N -21.943 21.739 0.968  3.720  -0.247 0.897  C15 UTU 18 
UTU C16 C14 C 0 1 N N N N N N -21.874 20.246 0.794  5.016  -0.190 0.086  C16 UTU 19 
UTU C17 C15 C 0 1 N N N N N N -22.420 19.574 2.045  4.963  -1.230 -1.035 C17 UTU 20 
UTU C18 C16 C 0 1 N N N N N N -20.411 19.886 0.584  5.178  1.206  -0.520 C18 UTU 21 
UTU C19 C17 C 0 1 Y N N N N N -23.002 17.878 -0.515 7.812  -0.303 0.115  C19 UTU 22 
UTU C20 C18 C 0 1 Y N N N N N -24.233 17.281 -0.768 7.620  -0.038 -1.236 C20 UTU 23 
UTU C21 C19 C 0 1 Y N N N N N -24.381 15.909 -0.654 8.709  0.155  -2.063 C21 UTU 24 
UTU C22 C20 C 0 1 Y N N N N N -23.320 15.104 -0.294 9.991  0.086  -1.549 C22 UTU 25 
UTU C23 C21 C 0 1 Y N N N N N -22.118 15.707 -0.052 10.188 -0.177 -0.203 C23 UTU 26 
UTU C24 C22 C 0 1 Y N N N N N -21.930 17.067 -0.160 9.101  -0.372 0.630  C24 UTU 27 
UTU C3  C23 C 0 1 N N N N N N -21.543 26.291 0.564  -1.218 1.771  1.068  C3  UTU 28 
UTU C9  C24 C 0 1 N N N N N N -20.729 26.358 6.441  -5.559 -1.068 -0.480 C9  UTU 29 
UTU F1  F1  F 0 1 N N N N N N -21.056 14.936 0.304  11.441 -0.244 0.296  F1  UTU 30 
UTU O1  O3  O 0 1 N N N N N N -20.597 23.541 3.687  1.246  -0.214 1.773  O1  UTU 31 
UTU O3  O4  O 0 1 N N N N N N -21.582 29.331 4.327  -3.947 1.601  -2.572 O3  UTU 32 
UTU O5  O5  O 0 1 N N N N N N -21.249 21.951 2.225  2.592  0.036  0.027  O5  UTU 33 
UTU S1  S1  S 0 1 N N N N N N -22.836 19.631 -0.672 6.424  -0.544 1.173  S1  UTU 34 
UTU H1  H1  H 0 1 N N N N N N -21.847 23.749 0.811  0.369  0.397  -1.122 H1  UTU 35 
UTU H2  H2  H 0 1 N N N N N N -20.038 25.622 1.909  -1.121 -0.373 1.255  H2  UTU 36 
UTU H3  H3  H 0 1 N N N N N N -21.253 22.480 8.711  -6.747 -5.116 0.719  H3  UTU 37 
UTU H4  H4  H 0 1 N N N N N N -20.880 24.930 -0.953 -3.291 1.370  1.496  H4  UTU 38 
UTU H5  H5  H 0 1 N N N N N N -18.913 25.621 0.381  -1.282 1.334  3.793  H5  UTU 39 
UTU H13 H13 H 0 1 N N N N N N -21.037 24.441 5.558  -4.185 -2.239 0.720  H13 UTU 40 
UTU H14 H14 H 0 1 N N N N N N -23.580 23.195 8.116  -4.213 -5.202 -0.082 H14 UTU 41 
UTU H15 H15 H 0 1 N N N N N N -22.892 22.574 6.578  -5.427 -5.341 -1.387 H15 UTU 42 
UTU H16 H16 H 0 1 N N N N N N -23.058 25.453 7.588  -5.183 -3.081 -2.022 H16 UTU 43 
UTU H17 H17 H 0 1 N N N N N N -23.324 24.820 5.928  -3.556 -3.295 -1.293 H17 UTU 44 
UTU H18 H18 H 0 1 N N N N N N -20.196 28.995 6.067  -5.803 0.697  -2.489 H18 UTU 45 
UTU H20 H20 H 0 1 N N N N N N -21.434 22.258 0.142  3.604  -1.241 1.328  H20 UTU 46 
UTU H21 H21 H 0 1 N N N N N N -22.986 22.083 1.029  3.757  0.494  1.695  H21 UTU 47 
UTU H22 H22 H 0 1 N N N N N N -21.862 19.927 2.925  4.285  -0.887 -1.816 H22 UTU 48 
UTU H23 H23 H 0 1 N N N N N N -23.484 19.826 2.161  5.961  -1.365 -1.453 H23 UTU 49 
UTU H24 H24 H 0 1 N N N N N N -22.309 18.483 1.953  4.606  -2.178 -0.634 H24 UTU 50 
UTU H25 H25 H 0 1 N N N N N N -19.819 20.240 1.441  5.010  1.958  0.251  H25 UTU 51 
UTU H26 H26 H 0 1 N N N N N N -20.311 18.794 0.496  6.186  1.314  -0.920 H26 UTU 52 
UTU H27 H27 H 0 1 N N N N N N -20.045 20.363 -0.337 4.452  1.340  -1.322 H27 UTU 53 
UTU H28 H28 H 0 1 N N N N N N -25.077 17.891 -1.055 6.620  0.015  -1.639 H28 UTU 54 
UTU H29 H29 H 0 1 N N N N N N -25.344 15.461 -0.850 8.559  0.361  -3.112 H29 UTU 55 
UTU H30 H30 H 0 1 N N N N N N -23.436 14.034 -0.206 10.841 0.238  -2.198 H30 UTU 56 
UTU H31 H31 H 0 1 N N N N N N -20.959 17.500 0.029  9.253  -0.577 1.679  H31 UTU 57 
UTU H32 H32 H 0 1 N N N N N N -21.434 27.362 0.790  -0.320 2.046  1.620  H32 UTU 58 
UTU H33 H33 H 0 1 N N N N N N -22.600 26.066 0.357  -1.388 2.492  0.268  H33 UTU 59 
UTU H34 H34 H 0 1 N N N N N N -19.635 26.336 6.327  -5.938 -0.470 0.349  H34 UTU 60 
UTU H35 H35 H 0 1 N N N N N N -20.990 26.878 7.374  -6.364 -1.254 -1.191 H35 UTU 61 
UTU H36 H36 H 0 1 N N N N N N -21.309 30.240 4.363  -3.181 1.861  -2.042 H36 UTU 62 
UTU S2  S2  S 0 1 N Y N N N N ?       ?      ?      -5.580 2.080  -0.531 S2  UTU 63 
UTU O6  O6  O 0 1 N Y N N N N ?       ?      ?      -6.733 1.542  0.101  O6  UTU 64 
UTU O7  O7  O 0 1 N Y N N N N ?       ?      ?      -4.494 2.586  0.234  O7  UTU 65 
UTU O8  O8  O 0 1 N Y N N N N ?       ?      ?      -6.100 3.291  -1.292 O8  UTU 66 
UTU H6  H6  H 0 1 N N N N N N -18.693 25.957 -1.369 -2.988 0.832  3.870  H6  UTU 67 
UTU H7  H7  H 0 1 N N N N N N -19.089 27.297 -0.241 -1.828 -0.106 2.899  H7  UTU 68 
UTU H8  H8  H 0 1 N N N N N N -22.307 26.643 -2.026 -1.838 3.596  2.995  H8  UTU 69 
UTU H9  H9  H 0 1 N N N N N N -21.075 27.895 -1.649 -2.932 3.821  1.609  H9  UTU 70 
UTU H10 H10 H 0 1 N N N N N N -20.678 26.555 -2.778 -3.565 3.196  3.151  H10 UTU 71 
UTU H11 H11 H 0 1 N N N N N N -19.934 26.450 3.817  -3.652 0.220  0.727  H11 UTU 72 
UTU H12 H12 H 0 1 N N N N N N -22.419 27.096 5.349  -3.985 -0.949 -1.945 H12 UTU 73 
UTU H19 H19 H 0 1 N Y N N N N ?       ?      ?      -6.458 3.988  -0.725 H19 UTU 74 
# 
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 
UTU C6  C4  SING N N 1  
UTU C20 C21 DOUB Y N 2  
UTU C20 C19 SING Y N 3  
UTU C4  C5  SING N N 4  
UTU C4  C3  SING N N 5  
UTU S1  C19 SING N N 6  
UTU S1  C16 SING N N 7  
UTU C21 C22 SING Y N 8  
UTU C19 C24 DOUB Y N 9  
UTU C22 C23 DOUB Y N 10 
UTU C24 C23 SING Y N 11 
UTU C23 F1  SING N N 12 
UTU C3  C2  SING N N 13 
UTU C18 C16 SING N N 14 
UTU C16 C15 SING N N 15 
UTU C16 C17 SING N N 16 
UTU C15 O5  SING N N 17 
UTU N1  C2  SING N N 18 
UTU N1  C1  SING N N 19 
UTU C2  C7  SING N N 20 
UTU O5  C1  SING N N 21 
UTU C1  O1  DOUB N N 22 
UTU C7  O4  DOUB N N 23 
UTU C7  N2  SING N N 24 
UTU N2  C8  SING N N 25 
UTU O3  C14 SING N N 26 
UTU C8  C14 SING N N 27 
UTU C8  C9  SING N N 28 
UTU C9  C10 SING N N 29 
UTU C10 C13 SING N N 30 
UTU C10 C11 SING N N 31 
UTU C13 C12 SING N N 32 
UTU C12 N3  SING N N 33 
UTU C11 O2  DOUB N N 34 
UTU C11 N3  SING N N 35 
UTU N1  H1  SING N N 36 
UTU C2  H2  SING N N 37 
UTU N3  H3  SING N N 38 
UTU C4  H4  SING N N 39 
UTU C5  H5  SING N N 40 
UTU C10 H13 SING N N 41 
UTU C12 H14 SING N N 42 
UTU C12 H15 SING N N 43 
UTU C13 H16 SING N N 44 
UTU C13 H17 SING N N 45 
UTU C14 H18 SING N N 46 
UTU C15 H20 SING N N 47 
UTU C15 H21 SING N N 48 
UTU C17 H22 SING N N 49 
UTU C17 H23 SING N N 50 
UTU C17 H24 SING N N 51 
UTU C18 H25 SING N N 52 
UTU C18 H26 SING N N 53 
UTU C18 H27 SING N N 54 
UTU C20 H28 SING N N 55 
UTU C21 H29 SING N N 56 
UTU C22 H30 SING N N 57 
UTU C24 H31 SING N N 58 
UTU C3  H32 SING N N 59 
UTU C3  H33 SING N N 60 
UTU C9  H34 SING N N 61 
UTU C9  H35 SING N N 62 
UTU O3  H36 SING N N 63 
UTU C14 S2  SING N N 64 
UTU S2  O6  DOUB N N 65 
UTU S2  O7  DOUB N N 66 
UTU S2  O8  SING N N 67 
UTU C5  H6  SING N N 68 
UTU C5  H7  SING N N 69 
UTU C6  H8  SING N N 70 
UTU C6  H9  SING N N 71 
UTU C6  H10 SING N N 72 
UTU N2  H11 SING N N 73 
UTU C8  H12 SING N N 74 
UTU O8  H19 SING N N 75 
# 
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 
UTU SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                                            
UTU InChI            InChI                1.06  "InChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1" 
UTU InChIKey         InChI                1.06  NFWHYSIWTLKADL-SXTKRDDTSA-N                                                                                                                                                                                                                        
UTU SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                                        
UTU SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                              
UTU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2)F"                                                                                                                                                             
UTU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2)F"                                                                                                                                                                            
# 
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 
UTU "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({2-[(3-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                     
UTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[2-(3-fluorophenyl)sulfanyl-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UTU "Create component" 2022-08-25 RCSB 
UTU "Initial release"  2022-09-07 RCSB 
UTU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UTU 
_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               C14 
_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      ? 
# 
