data_UO9
# 
_chem_comp.id                                    UO9 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H37 N3 O9 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                    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                        575.695 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UO9 
_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        8E5X 
_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 
UO9 C5  C1  C 0 1 N N N N N N 15.213 22.049 28.927 -2.993 3.250  2.775  C5  UO9 1  
UO9 C10 C2  C 0 1 N N S N N N 7.323  21.057 25.941 -5.354 1.547  -0.752 C10 UO9 2  
UO9 C1  C3  C 0 1 N N N N N N 10.961 24.004 25.792 1.328  0.247  0.828  C1  UO9 3  
UO9 C2  C4  C 0 1 N N S N N N 11.762 22.119 27.096 -1.097 0.473  0.906  C2  UO9 4  
UO9 C3  C5  C 0 1 N N N N N N 12.841 21.807 28.131 -1.378 1.872  1.458  C3  UO9 5  
UO9 C4  C6  C 0 1 N N N N N N 14.263 22.207 27.739 -2.617 1.828  2.355  C4  UO9 6  
UO9 C6  C7  C 0 1 N N N N N N 14.752 21.399 26.549 -2.315 0.991  3.600  C6  UO9 7  
UO9 C7  C8  C 0 1 N N N N N N 10.406 21.622 27.601 -2.210 0.067  -0.025 C7  UO9 8  
UO9 C8  C9  C 0 1 N N S N N N 8.766  19.791 27.628 -4.466 -0.764 -0.421 C8  UO9 9  
UO9 C14 C10 C 0 1 N N R N N N 8.987  18.432 28.254 -3.977 -2.028 -1.133 C14 UO9 10 
UO9 C13 C11 C 0 1 N N N N N N 6.509  21.860 26.952 -6.712 1.226  -0.085 C13 UO9 11 
UO9 C12 C12 C 0 1 N N N N N N 5.431  22.557 26.124 -7.489 2.543  -0.301 C12 UO9 12 
UO9 C11 C13 C 0 1 N N N N N N 6.404  20.948 24.737 -5.682 2.629  -1.757 C11 UO9 13 
UO9 C9  C14 C 0 1 N N N N N N 7.816  19.698 26.435 -4.798 0.310  -1.459 C9  UO9 14 
UO9 C15 C15 C 0 1 N N N N N N 9.810  25.883 24.981 3.706  0.086  0.944  C15 UO9 15 
UO9 C16 C16 C 0 1 N N N N N N 10.160 27.334 24.651 4.932  0.257  0.044  C16 UO9 16 
UO9 C17 C17 C 0 1 N N N N N N 9.383  27.764 23.403 4.844  -0.722 -1.128 C17 UO9 17 
UO9 C19 C18 C 0 1 Y N N N N N 10.567 29.847 25.885 7.720  0.165  -0.181 C19 UO9 18 
UO9 O3  O1  O 0 1 N N N N N N 9.722  18.537 29.458 -4.989 -2.491 -2.029 O3  UO9 19 
UO9 O1  O2  O 0 1 N N N N N N 10.428 23.310 24.956 1.310  -0.063 2.003  O1  UO9 20 
UO9 C20 C19 C 0 1 Y N N N N N 10.052 30.945 25.226 8.156  -0.895 -0.955 C20 UO9 21 
UO9 C22 C20 C 0 1 Y N N N N N 12.117 32.115 25.569 9.735  0.545  -2.036 C22 UO9 22 
UO9 C18 C21 C 0 1 N N N N N N 11.674 27.437 24.437 4.976  1.690  -0.490 C18 UO9 23 
UO9 C21 C22 C 0 1 Y N N N N N 10.832 32.081 25.074 9.164  -0.704 -1.882 C21 UO9 24 
UO9 C23 C23 C 0 1 Y N N N N N 12.631 31.015 26.220 9.294  1.606  -1.267 C23 UO9 25 
UO9 C24 C24 C 0 1 Y N N N N N 11.858 29.875 26.379 8.286  1.416  -0.339 C24 UO9 26 
UO9 N1  N1  N 0 1 N N N N N N 11.741 23.542 26.784 0.172  0.482  0.175  N1  UO9 27 
UO9 N2  N2  N 0 1 N N N N N N 10.050 20.382 27.250 -3.416 -0.271 0.474  N2  UO9 28 
UO9 N3  N3  N 0 1 N N N N N N 5.364  21.751 24.909 -6.884 3.165  -1.484 N3  UO9 29 
UO9 O2  O3  O 0 1 N N N N N N 6.612  20.243 23.735 -4.964 2.964  -2.676 O2  UO9 30 
UO9 O4  O4  O 0 1 N N N N N N 9.694  22.351 28.294 -2.021 0.045  -1.222 O4  UO9 31 
UO9 O5  O5  O 0 1 N N N N N N 10.815 25.336 25.875 2.502  0.354  0.178  O5  UO9 32 
UO9 O6  O6  O 0 1 N N N N N N 10.063 27.682 27.319 6.519  -1.468 1.282  O6  UO9 33 
UO9 S1  S1  S 0 1 N N S N N N 9.569  28.366 26.078 6.436  -0.078 1.001  S1  UO9 34 
UO9 H1  H1  H 0 1 N N N N N N 14.841 22.641 29.776 -3.208 3.846  1.888  H1  UO9 35 
UO9 H2  H2  H 0 1 N N N N N N 15.267 20.989 29.215 -3.876 3.218  3.414  H2  UO9 36 
UO9 H3  H3  H 0 1 N N N N N N 16.215 22.403 28.644 -2.164 3.699  3.322  H3  UO9 37 
UO9 H4  H4  H 0 1 N N N N N N 8.200  21.656 25.653 -4.643 1.914  -0.012 H4  UO9 38 
UO9 H5  H5  H 0 1 N N N N N N 12.004 21.561 26.180 -1.036 -0.237 1.731  H5  UO9 39 
UO9 H6  H6  H 0 1 N N N N N N 12.583 22.337 29.060 -0.521 2.213  2.039  H6  UO9 40 
UO9 H7  H7  H 0 1 N N N N N N 12.832 20.722 28.314 -1.553 2.560  0.631  H7  UO9 41 
UO9 H8  H8  H 0 1 N N N N N N 14.251 23.269 27.451 -3.446 1.379  1.808  H8  UO9 42 
UO9 H9  H9  H 0 1 N N N N N N 15.776 21.708 26.291 -3.218 0.898  4.203  H9  UO9 43 
UO9 H10 H10 H 0 1 N N N N N N 14.746 20.329 26.805 -1.976 0.000  3.298  H10 UO9 44 
UO9 H11 H11 H 0 1 N N N N N N 14.088 21.574 25.689 -1.536 1.479  4.185  H11 UO9 45 
UO9 H12 H12 H 0 1 N N N N N N 8.293  20.437 28.382 -5.359 -0.997 0.160  H12 UO9 46 
UO9 H13 H13 H 0 1 N N N N N N 7.983  18.285 28.678 -3.071 -1.801 -1.694 H13 UO9 47 
UO9 H15 H15 H 0 1 N N N N N N 6.053  21.193 27.699 -7.206 0.395  -0.588 H15 UO9 48 
UO9 H16 H16 H 0 1 N N N N N N 7.145  22.600 27.461 -6.585 1.016  0.977  H16 UO9 49 
UO9 H17 H17 H 0 1 N N N N N N 5.720  23.593 25.894 -8.543 2.335  -0.481 H17 UO9 50 
UO9 H18 H18 H 0 1 N N N N N N 4.466  22.554 26.652 -7.377 3.194  0.567  H18 UO9 51 
UO9 H19 H19 H 0 1 N N N N N N 6.943  19.098 26.731 -5.543 -0.076 -2.155 H19 UO9 52 
UO9 H20 H20 H 0 1 N N N N N N 8.342  19.197 25.609 -3.894 0.578  -2.006 H20 UO9 53 
UO9 H21 H21 H 0 1 N N N N N N 8.825  25.845 25.469 3.675  -0.935 1.325  H21 UO9 54 
UO9 H22 H22 H 0 1 N N N N N N 9.783  25.292 24.054 3.769  0.784  1.779  H22 UO9 55 
UO9 H23 H23 H 0 1 N N N N N N 8.303  27.677 23.594 3.940  -0.521 -1.703 H23 UO9 56 
UO9 H24 H24 H 0 1 N N N N N N 9.629  28.808 23.160 5.717  -0.600 -1.770 H24 UO9 57 
UO9 H25 H25 H 0 1 N N N N N N 9.659  27.116 22.558 4.813  -1.743 -0.748 H25 UO9 58 
UO9 H26 H26 H 0 1 N N N N N N 9.847  17.672 29.830 -5.230 -1.852 -2.714 H26 UO9 59 
UO9 H27 H27 H 0 1 N N N N N N 9.047  30.919 24.831 7.711  -1.871 -0.834 H27 UO9 60 
UO9 H28 H28 H 0 1 N N N N N N 12.720 33.002 25.447 10.522 0.694  -2.760 H28 UO9 61 
UO9 H29 H29 H 0 1 N N N N N N 12.197 27.121 25.352 5.038  2.388  0.345  H29 UO9 62 
UO9 H30 H30 H 0 1 N N N N N N 11.971 26.786 23.602 5.849  1.812  -1.132 H30 UO9 63 
UO9 H31 H31 H 0 1 N N N N N N 11.941 28.478 24.203 4.072  1.892  -1.065 H31 UO9 64 
UO9 H32 H32 H 0 1 N N N N N N 10.430 32.944 24.565 9.506  -1.532 -2.486 H32 UO9 65 
UO9 H33 H33 H 0 1 N N N N N N 13.639 31.041 26.608 9.736  2.583  -1.390 H33 UO9 66 
UO9 H34 H34 H 0 1 N N N N N N 12.263 29.012 26.887 7.942  2.244  0.262  H34 UO9 67 
UO9 H35 H35 H 0 1 N N N N N N 12.308 24.176 27.309 0.181  0.658  -0.779 H35 UO9 68 
UO9 H36 H36 H 0 1 N N N N N N 10.688 19.836 26.707 -3.589 -0.187 1.424  H36 UO9 69 
UO9 H37 H37 H 0 1 N N N N N N 4.601  21.800 24.264 -7.298 3.873  -2.003 H37 UO9 70 
UO9 S2  S2  S 0 1 N Y N N N N ?      ?      ?      -3.622 -3.315 0.095  S2  UO9 71 
UO9 O7  O7  O 0 1 N Y N N N N ?      ?      ?      -4.728 -3.486 0.972  O7  UO9 72 
UO9 O8  O8  O 0 1 N Y N N N N ?      ?      ?      -2.995 -4.431 -0.520 O8  UO9 73 
UO9 O9  O9  O 0 1 N Y N N N N ?      ?      ?      -2.536 -2.711 0.975  O9  UO9 74 
UO9 H14 H14 H 0 1 N Y N N N N ?      ?      ?      -2.239 -3.293 1.688  H14 UO9 75 
# 
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 
UO9 C17 C16 SING N N 1  
UO9 O2  C11 DOUB N N 2  
UO9 C18 C16 SING N N 3  
UO9 C16 C15 SING N N 4  
UO9 C16 S1  SING N N 5  
UO9 C11 N3  SING N N 6  
UO9 C11 C10 SING N N 7  
UO9 N3  C12 SING N N 8  
UO9 O1  C1  DOUB N N 9  
UO9 C15 O5  SING N N 10 
UO9 C21 C20 DOUB Y N 11 
UO9 C21 C22 SING Y N 12 
UO9 C20 C19 SING Y N 13 
UO9 C22 C23 DOUB Y N 14 
UO9 C1  O5  SING N N 15 
UO9 C1  N1  SING N N 16 
UO9 C19 S1  SING N N 17 
UO9 C19 C24 DOUB Y N 18 
UO9 C10 C9  SING N N 19 
UO9 C10 C13 SING N N 20 
UO9 S1  O6  DOUB N N 21 
UO9 C12 C13 SING N N 22 
UO9 C23 C24 SING Y N 23 
UO9 C9  C8  SING N N 24 
UO9 C6  C4  SING N N 25 
UO9 N1  C2  SING N N 26 
UO9 C2  C7  SING N N 27 
UO9 C2  C3  SING N N 28 
UO9 N2  C7  SING N N 29 
UO9 N2  C8  SING N N 30 
UO9 C7  O4  DOUB N N 31 
UO9 C8  C14 SING N N 32 
UO9 C4  C3  SING N N 33 
UO9 C4  C5  SING N N 34 
UO9 C14 O3  SING N N 35 
UO9 C5  H1  SING N N 36 
UO9 C5  H2  SING N N 37 
UO9 C5  H3  SING N N 38 
UO9 C10 H4  SING N N 39 
UO9 C2  H5  SING N N 40 
UO9 C3  H6  SING N N 41 
UO9 C3  H7  SING N N 42 
UO9 C4  H8  SING N N 43 
UO9 C6  H9  SING N N 44 
UO9 C6  H10 SING N N 45 
UO9 C6  H11 SING N N 46 
UO9 C8  H12 SING N N 47 
UO9 C14 H13 SING N N 48 
UO9 C13 H15 SING N N 49 
UO9 C13 H16 SING N N 50 
UO9 C12 H17 SING N N 51 
UO9 C12 H18 SING N N 52 
UO9 C9  H19 SING N N 53 
UO9 C9  H20 SING N N 54 
UO9 C15 H21 SING N N 55 
UO9 C15 H22 SING N N 56 
UO9 C17 H23 SING N N 57 
UO9 C17 H24 SING N N 58 
UO9 C17 H25 SING N N 59 
UO9 O3  H26 SING N N 60 
UO9 C20 H27 SING N N 61 
UO9 C22 H28 SING N N 62 
UO9 C18 H29 SING N N 63 
UO9 C18 H30 SING N N 64 
UO9 C18 H31 SING N N 65 
UO9 C21 H32 SING N N 66 
UO9 C23 H33 SING N N 67 
UO9 C24 H34 SING N N 68 
UO9 N1  H35 SING N N 69 
UO9 N2  H36 SING N N 70 
UO9 N3  H37 SING N N 71 
UO9 C14 S2  SING N N 72 
UO9 S2  O7  DOUB N N 73 
UO9 S2  O8  DOUB N N 74 
UO9 S2  O9  SING N N 75 
UO9 O9  H14 SING N N 76 
# 
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 
UO9 SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OCC(C)(C)S(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                                         
UO9 InChI            InChI                1.06  "InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22+,37-/m0/s1" 
UO9 InChIKey         InChI                1.06  SNFBJKJTJOFDKW-NRANLDPGSA-N                                                                                                                                                                                                                      
UO9 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC(C)(C)[S@@](=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                                 
UO9 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC(C)(C)[S](=O)c1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                         
UO9 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)c2ccccc2"                                                                                                                                                      
UO9 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)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 
UO9 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({2-[(S)-benzenesulfinyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                      
UO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-(phenylsulfinyl)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 
UO9 "Create component" 2022-08-23 RCSB 
UO9 "Initial release"  2022-09-07 RCSB 
UO9 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UO9 
_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      ? 
# 
