data_UQO
# 
_chem_comp.id                                    UQO 
_chem_comp.name                                  "(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H37 N3 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-23 
_chem_comp.pdbx_modified_date                    2022-09-16 
_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                        591.695 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQO 
_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        8E5Z 
_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 
UQO C02 C1  C 0 1 N N N -23.670 -2.262 -0.385 4.908  -0.144 0.124  C02 UQO 1  
UQO C05 C2  C 0 1 N N N -21.072 -3.989 1.705  1.273  -0.334 -0.470 C05 UQO 2  
UQO C07 C3  C 0 1 N N S -20.702 -5.642 3.543  -1.154 -0.530 -0.372 C07 UQO 3  
UQO C08 C4  C 0 1 N N N -21.503 -6.919 4.032  -1.500 -1.760 -1.214 C08 UQO 4  
UQO C09 C5  C 0 1 N N N -23.047 -6.784 4.073  -2.769 -1.484 -2.023 C09 UQO 5  
UQO C10 C6  C 0 1 N N N -23.761 -7.988 4.689  -2.489 -0.386 -3.051 C10 UQO 6  
UQO C12 C7  C 0 1 N N N -19.164 -5.908 3.640  -2.175 -0.369 0.725  C12 UQO 7  
UQO C14 C8  C 0 1 N N S -16.977 -5.658 4.906  -4.349 0.392  1.519  C14 UQO 8  
UQO C15 C9  C 0 1 N N N -16.200 -4.312 5.028  -5.352 1.451  1.055  C15 UQO 9  
UQO C16 C10 C 0 1 N N S -16.277 -3.534 3.726  -4.620 2.770  0.804  C16 UQO 10 
UQO C17 C11 C 0 1 N N N -15.673 -2.148 3.833  -3.674 2.636  -0.369 C17 UQO 11 
UQO C19 C12 C 0 1 N N N -14.780 -3.076 1.821  -5.535 3.767  -1.176 C19 UQO 12 
UQO C20 C13 C 0 1 N N N -15.529 -4.212 2.557  -5.617 3.867  0.363  C20 UQO 13 
UQO C22 C14 C 0 1 N N S -16.825 -6.513 6.208  -5.097 -0.891 1.889  C22 UQO 14 
UQO C26 C15 C 0 1 N N N -24.675 -2.478 0.751  4.821  0.734  1.375  C26 UQO 15 
UQO C28 C16 C 0 1 Y N N -22.767 -0.449 -2.300 7.719  0.148  0.181  C28 UQO 16 
UQO C30 C17 C 0 1 Y N N -20.484 0.159  -3.011 9.479  -1.238 1.027  C30 UQO 17 
UQO C01 C18 C 0 1 N N N -23.894 -3.309 -1.452 5.080  -1.606 0.539  C01 UQO 18 
UQO C03 C19 C 0 1 N N N -22.200 -2.446 0.187  3.624  0.007  -0.695 C03 UQO 19 
UQO C11 C20 C 0 1 N N N -23.518 -5.559 4.849  -3.201 -2.761 -2.746 C11 UQO 20 
UQO C29 C21 C 0 1 Y N N -21.480 0.038  -2.044 8.388  -1.062 0.196  C29 UQO 21 
UQO C31 C22 C 0 1 Y N N -20.717 -0.220 -4.323 9.900  -0.204 1.843  C31 UQO 22 
UQO C32 C23 C 0 1 Y N N -21.978 -0.719 -4.625 9.237  1.009  1.820  C32 UQO 23 
UQO C33 C24 C 0 1 Y N N -22.956 -0.829 -3.640 8.143  1.183  0.993  C33 UQO 24 
UQO N06 N1  N 0 1 N N N -21.090 -5.295 2.191  0.175  -0.702 0.220  N06 UQO 25 
UQO N13 N2  N 0 1 N N N -18.409 -5.444 4.733  -3.402 0.110  0.438  N13 UQO 26 
UQO N18 N3  N 0 1 N N N -14.835 -1.941 2.745  -4.209 3.207  -1.462 N18 UQO 27 
UQO O04 O1  O 0 1 N N N -21.721 -3.755 0.512  2.487  -0.406 0.108  O04 UQO 28 
UQO O21 O2  O 0 1 N N N -15.856 -1.338 4.706  -2.590 2.093  -0.329 O21 UQO 29 
UQO O23 O3  O 0 1 N N N -17.647 -7.622 5.986  -6.101 -0.593 2.861  O23 UQO 30 
UQO O24 O4  O 0 1 N N N -18.610 -6.533 2.733  -1.893 -0.669 1.865  O24 UQO 31 
UQO O25 O5  O 0 1 N N N -20.518 -3.069 2.307  1.167  0.063  -1.614 O25 UQO 32 
UQO O34 O6  O 0 1 N N N -23.733 0.299  -0.030 6.548  -0.545 -1.942 O34 UQO 33 
UQO O35 O7  O 0 1 N N N -25.258 -0.591 -1.706 6.291  1.773  -1.115 O35 UQO 34 
UQO S27 S1  S 0 1 N N N -23.976 -0.609 -1.096 6.329  0.372  -0.878 S27 UQO 35 
UQO H1  H1  H 0 1 N N N -20.948 -4.811 4.221  -1.158 0.357  -1.006 H1  UQO 36 
UQO H2  H2  H 0 1 N N N -21.257 -7.750 3.354  -0.676 -1.979 -1.894 H2  UQO 37 
UQO H3  H3  H 0 1 N N N -21.160 -7.161 5.049  -1.666 -2.615 -0.558 H3  UQO 38 
UQO H4  H4  H 0 1 N N N -23.398 -6.681 3.036  -3.564 -1.159 -1.352 H4  UQO 39 
UQO H5  H5  H 0 1 N N N -24.847 -7.814 4.681  -2.157 0.517  -2.538 H5  UQO 40 
UQO H6  H6  H 0 1 N N N -23.530 -8.890 4.104  -1.712 -0.720 -3.738 H6  UQO 41 
UQO H7  H7  H 0 1 N N N -23.420 -8.126 5.726  -3.400 -0.171 -3.610 H7  UQO 42 
UQO H8  H8  H 0 1 N N N -16.571 -6.228 4.057  -3.807 0.761  2.389  H8  UQO 43 
UQO H9  H9  H 0 1 N N N -15.146 -4.522 5.262  -5.830 1.119  0.133  H9  UQO 44 
UQO H10 H10 H 0 1 N N N -16.642 -3.711 5.836  -6.109 1.596  1.826  H10 UQO 45 
UQO H11 H11 H 0 1 N N N -17.335 -3.433 3.443  -4.078 3.081  1.697  H11 UQO 46 
UQO H12 H12 H 0 1 N N N -13.737 -3.364 1.621  -6.314 3.104  -1.554 H12 UQO 47 
UQO H13 H13 H 0 1 N N N -15.281 -2.830 0.873  -5.631 4.756  -1.624 H13 UQO 48 
UQO H14 H14 H 0 1 N N N -16.243 -4.703 1.879  -6.624 3.643  0.715  H14 UQO 49 
UQO H15 H15 H 0 1 N N N -14.815 -4.957 2.939  -5.295 4.849  0.708  H15 UQO 50 
UQO H17 H17 H 0 1 N N N -16.709 -6.017 7.183  -4.394 -1.614 2.303  H17 UQO 51 
UQO H18 H18 H 0 1 N N N -24.517 -1.718 1.531  3.967  0.424  1.977  H18 UQO 52 
UQO H19 H19 H 0 1 N N N -25.698 -2.391 0.357  5.735  0.627  1.958  H19 UQO 53 
UQO H20 H20 H 0 1 N N N -24.532 -3.480 1.181  4.698  1.776  1.079  H20 UQO 54 
UQO H21 H21 H 0 1 N N N -19.518 0.553  -2.734 10.002 -2.182 1.039  H21 UQO 55 
UQO H22 H22 H 0 1 N N N -23.711 -4.308 -1.030 5.142  -2.231 -0.352 H22 UQO 56 
UQO H23 H23 H 0 1 N N N -24.931 -3.248 -1.813 5.994  -1.713 1.122  H23 UQO 57 
UQO H24 H24 H 0 1 N N N -23.203 -3.133 -2.289 4.226  -1.916 1.141  H24 UQO 58 
UQO H25 H25 H 0 1 N N N -21.512 -2.033 -0.565 3.502  1.049  -0.990 H25 UQO 59 
UQO H26 H26 H 0 1 N N N -22.139 -1.847 1.108  3.687  -0.618 -1.586 H26 UQO 60 
UQO H27 H27 H 0 1 N N N -24.617 -5.520 4.841  -3.400 -3.543 -2.013 H27 UQO 61 
UQO H28 H28 H 0 1 N N N -23.161 -5.623 5.887  -4.105 -2.564 -3.322 H28 UQO 62 
UQO H29 H29 H 0 1 N N N -23.116 -4.650 4.378  -2.406 -3.086 -3.417 H29 UQO 63 
UQO H30 H30 H 0 1 N N N -21.244 0.339  -1.034 8.059  -1.869 -0.441 H30 UQO 64 
UQO H31 H31 H 0 1 N N N -19.951 -0.131 -5.079 10.752 -0.342 2.493  H31 UQO 65 
UQO H32 H32 H 0 1 N N N -22.202 -1.025 -5.636 9.566  1.816  2.457  H32 UQO 66 
UQO H33 H33 H 0 1 N N N -23.918 -1.231 -3.923 7.621  2.128  0.981  H33 UQO 67 
UQO H34 H34 H 0 1 N N N -21.385 -6.027 1.577  0.265  -1.081 1.108  H34 UQO 68 
UQO H35 H35 H 0 1 N N N -18.890 -4.930 5.443  -3.657 0.268  -0.485 H35 UQO 69 
UQO H36 H36 H 0 1 N N N -14.318 -1.097 2.606  -3.774 3.244  -2.329 H36 UQO 70 
UQO H37 H37 H 0 1 N N N -17.611 -8.199 6.740  -6.762 0.046  2.561  H37 UQO 71 
UQO S1  S2  S 0 1 N Y N ?       ?      ?      -5.877 -1.586 0.407  S1  UQO 72 
UQO O1  O8  O 0 1 N Y N ?       ?      ?      -6.855 -0.692 -0.108 O1  UQO 73 
UQO O2  O9  O 0 1 N Y N ?       ?      ?      -4.900 -2.171 -0.444 O2  UQO 74 
UQO O3  O10 O 0 1 N Y N ?       ?      ?      -6.684 -2.769 0.921  O3  UQO 75 
UQO H16 H16 H 0 1 N Y N ?       ?      ?      -7.164 -3.247 0.232  H16 UQO 76 
# 
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 
UQO C32 C31 DOUB Y N 1  
UQO C32 C33 SING Y N 2  
UQO C31 C30 SING Y N 3  
UQO C33 C28 DOUB Y N 4  
UQO C30 C29 DOUB Y N 5  
UQO C28 C29 SING Y N 6  
UQO C28 S27 SING N N 7  
UQO O35 S27 DOUB N N 8  
UQO C01 C02 SING N N 9  
UQO S27 C02 SING N N 10 
UQO S27 O34 DOUB N N 11 
UQO C02 C03 SING N N 12 
UQO C02 C26 SING N N 13 
UQO C03 O04 SING N N 14 
UQO O04 C05 SING N N 15 
UQO C05 N06 SING N N 16 
UQO C05 O25 DOUB N N 17 
UQO C19 C20 SING N N 18 
UQO C19 N18 SING N N 19 
UQO N06 C07 SING N N 20 
UQO C20 C16 SING N N 21 
UQO O24 C12 DOUB N N 22 
UQO N18 C17 SING N N 23 
UQO C07 C12 SING N N 24 
UQO C07 C08 SING N N 25 
UQO C12 N13 SING N N 26 
UQO C16 C17 SING N N 27 
UQO C16 C15 SING N N 28 
UQO C17 O21 DOUB N N 29 
UQO C08 C09 SING N N 30 
UQO C09 C10 SING N N 31 
UQO C09 C11 SING N N 32 
UQO N13 C14 SING N N 33 
UQO C14 C15 SING N N 34 
UQO C14 C22 SING N N 35 
UQO O23 C22 SING N N 36 
UQO C07 H1  SING N N 37 
UQO C08 H2  SING N N 38 
UQO C08 H3  SING N N 39 
UQO C09 H4  SING N N 40 
UQO C10 H5  SING N N 41 
UQO C10 H6  SING N N 42 
UQO C10 H7  SING N N 43 
UQO C14 H8  SING N N 44 
UQO C15 H9  SING N N 45 
UQO C15 H10 SING N N 46 
UQO C16 H11 SING N N 47 
UQO C19 H12 SING N N 48 
UQO C19 H13 SING N N 49 
UQO C20 H14 SING N N 50 
UQO C20 H15 SING N N 51 
UQO C22 H17 SING N N 52 
UQO C26 H18 SING N N 53 
UQO C26 H19 SING N N 54 
UQO C26 H20 SING N N 55 
UQO C30 H21 SING N N 56 
UQO C01 H22 SING N N 57 
UQO C01 H23 SING N N 58 
UQO C01 H24 SING N N 59 
UQO C03 H25 SING N N 60 
UQO C03 H26 SING N N 61 
UQO C11 H27 SING N N 62 
UQO C11 H28 SING N N 63 
UQO C11 H29 SING N N 64 
UQO C29 H30 SING N N 65 
UQO C31 H31 SING N N 66 
UQO C32 H32 SING N N 67 
UQO C33 H33 SING N N 68 
UQO N06 H34 SING N N 69 
UQO N13 H35 SING N N 70 
UQO N18 H36 SING N N 71 
UQO O23 H37 SING N N 72 
UQO C22 S1  SING N N 73 
UQO S1  O1  DOUB N N 74 
UQO S1  O2  DOUB N N 75 
UQO S1  O3  SING N N 76 
UQO O3  H16 SING N N 77 
# 
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 
UQO SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                                     
UQO InChI            InChI                1.06  "InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22-/m0/s1" 
UQO InChIKey         InChI                1.06  ATVOVJHWVGHVRU-FUOQNJDISA-N                                                                                                                                                                                                                      
UQO SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                              
UQO SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                     
UQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2"                                                                                                                                                 
UQO 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)S(=O)(=O)c2ccccc2"                                                                                                                                                                     
# 
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 
UQO "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                          
UQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-(phenylsulfonyl)propoxy]carbonylamino]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 
UQO "Create component" 2022-08-23 RCSB 
UQO "Initial release"  2022-09-21 RCSB 
# 
