data_S9U
# 
_chem_comp.id                                    S9U 
_chem_comp.name                                  "[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H44 N3 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-06-29 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        546.697 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S9U 
_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        8DGY 
_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 
S9U C14 C1  C 0 1 N N N -20.280 24.022 7.635  4.220   2.596  0.358  C14 S9U 1  
S9U C16 C2  C 0 1 N N N -22.577 23.496 7.717  6.214   3.343  1.285  C16 S9U 2  
S9U C17 C3  C 0 1 N N N -22.410 24.688 6.768  6.466   3.250  -0.236 C17 S9U 3  
S9U C19 C4  C 0 1 N N S -20.670 28.556 5.367  4.987   -1.376 -1.503 C19 S9U 4  
S9U C13 C5  C 0 1 N N S -20.891 24.833 6.514  5.278   2.377  -0.701 C13 S9U 5  
S9U C12 C6  C 0 1 N N N -20.369 26.268 6.458  5.686   0.903  -0.754 C12 S9U 6  
S9U C11 C7  C 0 1 N N S -21.051 27.073 5.336  4.536   0.077  -1.334 C11 S9U 7  
S9U C02 C8  C 0 1 N N N -21.499 23.149 2.546  -1.444  0.219  -0.256 C02 S9U 8  
S9U C04 C9  C 0 1 N N S -20.983 25.437 1.873  0.964   -0.013 0.038  C04 S9U 9  
S9U C05 C10 C 0 1 N N N -21.258 26.385 0.719  1.120   -1.085 1.119  C05 S9U 10 
S9U C06 C11 C 0 1 N N N -20.604 25.953 -0.592 -0.011  -0.949 2.140  C06 S9U 11 
S9U C07 C12 C 0 1 N N N -19.090 25.834 -0.460 0.073   -2.095 3.149  C07 S9U 12 
S9U C08 C13 C 0 1 N N N -20.896 26.927 -1.720 0.121   0.387  2.873  C08 S9U 13 
S9U C09 C14 C 0 1 N N N -21.532 26.022 3.164  2.143   -0.067 -0.898 C09 S9U 14 
S9U C23 C15 C 0 1 N N N -22.323 21.030 3.132  -3.806  0.536  -0.394 C23 S9U 15 
S9U C24 C16 C 0 1 N N R -22.971 19.827 2.529  -4.977  0.184  -1.313 C24 S9U 16 
S9U C25 C17 C 0 1 N N S -22.227 19.037 1.437  -6.383  0.565  -0.842 C25 S9U 17 
S9U C26 C18 C 0 1 N N N -22.976 18.593 0.206  -7.529  -0.382 -1.203 C26 S9U 18 
S9U C27 C19 C 0 1 N N N -23.183 17.088 0.073  -8.820  0.105  -0.542 C27 S9U 19 
S9U C28 C20 C 0 1 N N N -24.226 16.668 -0.962 -9.989  -0.768 -1.002 C28 S9U 20 
S9U C29 C21 C 0 1 N N N -24.410 15.175 -0.996 -11.280 -0.281 -0.340 C29 S9U 21 
S9U C30 C22 C 0 1 N N N -23.103 14.462 -1.308 -11.141 -0.375 1.180  C30 S9U 22 
S9U C31 C23 C 0 1 N N N -22.028 14.870 -0.320 -9.972  0.498  1.640  C31 S9U 23 
S9U C32 C24 C 0 1 N N N -21.872 16.380 -0.259 -8.681  0.011  0.979  C32 S9U 24 
S9U C33 C25 C 0 1 N N N -22.481 18.421 2.806  -5.722  1.340  -1.983 C33 S9U 25 
S9U N03 N1  N 0 1 N N N -21.684 24.167 1.645  -0.269  -0.256 -0.715 N03 S9U 26 
S9U N10 N2  N 0 1 N N N -20.661 26.518 4.079  3.389   0.129  -0.424 N10 S9U 27 
S9U N15 N3  N 0 1 N N N -21.250 23.294 8.284  4.770   3.145  1.454  N15 S9U 28 
S9U O01 O1  O 0 1 N N N -20.688 23.090 3.456  -1.481  0.848  0.783  O01 S9U 29 
S9U O18 O2  O 0 1 N N N -19.098 23.971 7.983  3.046   2.320  0.233  O18 S9U 30 
S9U O20 O3  O 0 1 N N N -21.085 29.086 6.592  6.175   -1.416 -2.296 O20 S9U 31 
S9U O21 O4  O 0 1 N N N -22.767 26.033 3.402  1.971   -0.287 -2.078 O21 S9U 32 
S9U O22 O5  O 0 1 N N N -22.370 22.177 2.300  -2.577  -0.004 -0.948 O22 S9U 33 
S9U S1  S1  S 1 1 N Y N -18.881 28.697 5.162  5.323   -2.098 0.127  S1  S9U 34 
S9U H1  H1  H 0 1 N N N -23.307 23.727 8.507  6.766   2.563  1.809  H1  S9U 35 
S9U H2  H2  H 0 1 N N N -22.904 22.602 7.165  6.506   4.326  1.655  H2  S9U 36 
S9U H3  H3  H 0 1 N N N -22.807 25.603 7.232  6.430   4.237  -0.698 H3  S9U 37 
S9U H4  H4  H 0 1 N N N -22.938 24.498 5.822  7.417   2.759  -0.444 H4  S9U 38 
S9U H5  H5  H 0 1 N N N -21.130 29.079 4.516  4.200   -1.945 -1.998 H5  S9U 39 
S9U H6  H6  H 0 1 N N N -20.656 24.342 5.558  4.918   2.709  -1.674 H6  S9U 40 
S9U H7  H7  H 0 1 N N N -19.285 26.247 6.275  6.568   0.792  -1.385 H7  S9U 41 
S9U H8  H8  H 0 1 N N N -20.568 26.759 7.422  5.913   0.553  0.253  H8  S9U 42 
S9U H9  H9  H 0 1 N N N -22.141 26.989 5.461  4.249   0.483  -2.303 H9  S9U 43 
S9U H10 H10 H 0 1 N N N -19.900 25.269 1.969  0.916   0.970  0.506  H10 S9U 44 
S9U H11 H11 H 0 1 N N N -20.876 27.381 0.988  1.079   -2.072 0.660  H11 S9U 45 
S9U H12 H12 H 0 1 N N N -22.346 26.439 0.564  2.080   -0.957 1.620  H12 S9U 46 
S9U H13 H13 H 0 1 N N N -21.006 24.968 -0.871 -0.971  -0.988 1.625  H13 S9U 47 
S9U H14 H14 H 0 1 N N N -18.846 25.133 0.352  1.033   -2.057 3.664  H14 S9U 48 
S9U H15 H15 H 0 1 N N N -18.668 25.462 -1.405 -0.733  -1.999 3.877  H15 S9U 49 
S9U H16 H16 H 0 1 N N N -18.663 26.822 -0.232 -0.021  -3.047 2.627  H16 S9U 50 
S9U H17 H17 H 0 1 N N N -21.984 27.034 -1.840 1.081   0.426  3.387  H17 S9U 51 
S9U H18 H18 H 0 1 N N N -20.455 27.906 -1.482 0.061   1.204  2.153  H18 S9U 52 
S9U H19 H19 H 0 1 N N N -20.460 26.546 -2.655 -0.685  0.484  3.600  H19 S9U 53 
S9U H20 H20 H 0 1 N N N -21.269 20.792 3.336  -3.721  1.620  -0.312 H20 S9U 54 
S9U H21 H21 H 0 1 N N N -22.836 21.264 4.077  -3.977  0.109  0.594  H21 S9U 55 
S9U H22 H22 H 0 1 N N N -24.056 19.913 2.366  -4.869  -0.741 -1.879 H22 S9U 56 
S9U H23 H23 H 0 1 N N N -21.191 19.363 1.261  -6.472  1.066  0.122  H23 S9U 57 
S9U H24 H24 H 0 1 N N N -22.415 18.937 -0.675 -7.659  -0.400 -2.285 H24 S9U 58 
S9U H25 H25 H 0 1 N N N -23.966 19.072 0.220  -7.296  -1.386 -0.849 H25 S9U 59 
S9U H26 H26 H 0 1 N N N -23.521 16.714 1.051  -9.006  1.140  -0.826 H26 S9U 60 
S9U H27 H27 H 0 1 N N N -23.899 17.009 -1.955 -10.089 -0.701 -2.085 H27 S9U 61 
S9U H28 H28 H 0 1 N N N -25.187 17.140 -0.710 -9.804  -1.804 -0.717 H28 S9U 62 
S9U H29 H29 H 0 1 N N N -25.149 14.923 -1.771 -11.466 0.754  -0.625 H29 S9U 63 
S9U H30 H30 H 0 1 N N N -24.777 14.837 -0.016 -12.113 -0.903 -0.668 H30 S9U 64 
S9U H31 H31 H 0 1 N N N -23.259 13.375 -1.245 -12.061 -0.028 1.651  H31 S9U 65 
S9U H32 H32 H 0 1 N N N -22.780 14.727 -2.325 -10.955 -1.410 1.465  H32 S9U 66 
S9U H33 H33 H 0 1 N N N -22.301 14.498 0.679  -10.158 1.534  1.355  H33 S9U 67 
S9U H34 H34 H 0 1 N N N -21.071 14.424 -0.629 -9.873  0.431  2.724  H34 S9U 68 
S9U H35 H35 H 0 1 N N N -21.131 16.627 0.515  -8.495  -1.024 1.264  H35 S9U 69 
S9U H36 H36 H 0 1 N N N -21.515 16.738 -1.236 -7.848  0.633  1.307  H36 S9U 70 
S9U H37 H37 H 0 1 N N N -23.205 17.600 2.911  -5.376  2.352  -1.770 H37 S9U 71 
S9U H38 H38 H 0 1 N N N -21.641 18.260 3.498  -6.103  1.176  -2.991 H38 S9U 72 
S9U H39 H39 H 0 1 N N N -22.282 24.047 0.852  -0.240  -0.758 -1.544 H39 S9U 73 
S9U H40 H40 H 0 1 N N N -19.686 26.493 3.860  3.527   0.305  0.520  H40 S9U 74 
S9U H41 H41 H 0 1 N N N -21.065 22.692 9.060  4.276   3.381  2.255  H41 S9U 75 
S9U H42 H42 H 0 1 N N N -22.028 28.999 6.672  6.919   -0.929 -1.916 H42 S9U 76 
S9U O1  O6  O 0 1 N Y N -18.639 30.457 5.496  6.320   -1.422 0.881  O1  S9U 77 
S9U O2  O7  O 0 1 N Y N ?       ?      ?      4.030   -2.092 0.929  O2  S9U 78 
S9U O3  O8  O 0 1 N Y N ?       ?      ?      5.769   -3.540 -0.072 O3  S9U 79 
S9U H43 H43 H 0 1 N Y N ?       ?      ?      3.292   -2.535 0.488  H43 S9U 80 
S9U H44 H44 H 0 1 N Y N ?       ?      ?      5.970   -4.006 0.751  H44 S9U 81 
# 
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 
S9U C08 C06 SING N N 1  
S9U C30 C29 SING N N 2  
S9U C30 C31 SING N N 3  
S9U C29 C28 SING N N 4  
S9U C28 C27 SING N N 5  
S9U C06 C07 SING N N 6  
S9U C06 C05 SING N N 7  
S9U C31 C32 SING N N 8  
S9U C32 C27 SING N N 9  
S9U C27 C26 SING N N 10 
S9U C26 C25 SING N N 11 
S9U C05 C04 SING N N 12 
S9U C25 C24 SING N N 13 
S9U C25 C33 SING N N 14 
S9U N03 C04 SING N N 15 
S9U N03 C02 SING N N 16 
S9U C04 C09 SING N N 17 
S9U O22 C02 SING N N 18 
S9U O22 C23 SING N N 19 
S9U C24 C33 SING N N 20 
S9U C24 C23 SING N N 21 
S9U C02 O01 DOUB N N 22 
S9U C09 O21 DOUB N N 23 
S9U C09 N10 SING N N 24 
S9U N10 C11 SING N N 25 
S9U S1  C19 SING N N 26 
S9U C11 C19 SING N N 27 
S9U C11 C12 SING N N 28 
S9U C19 O20 SING N N 29 
S9U C12 C13 SING N N 30 
S9U C13 C17 SING N N 31 
S9U C13 C14 SING N N 32 
S9U C17 C16 SING N N 33 
S9U C14 O18 DOUB N N 34 
S9U C14 N15 SING N N 35 
S9U C16 N15 SING N N 36 
S9U C16 H1  SING N N 37 
S9U C16 H2  SING N N 38 
S9U C17 H3  SING N N 39 
S9U C17 H4  SING N N 40 
S9U C19 H5  SING N N 41 
S9U C13 H6  SING N N 42 
S9U C12 H7  SING N N 43 
S9U C12 H8  SING N N 44 
S9U C11 H9  SING N N 45 
S9U C04 H10 SING N N 46 
S9U C05 H11 SING N N 47 
S9U C05 H12 SING N N 48 
S9U C06 H13 SING N N 49 
S9U C07 H14 SING N N 50 
S9U C07 H15 SING N N 51 
S9U C07 H16 SING N N 52 
S9U C08 H17 SING N N 53 
S9U C08 H18 SING N N 54 
S9U C08 H19 SING N N 55 
S9U C23 H20 SING N N 56 
S9U C23 H21 SING N N 57 
S9U C24 H22 SING N N 58 
S9U C25 H23 SING N N 59 
S9U C26 H24 SING N N 60 
S9U C26 H25 SING N N 61 
S9U C27 H26 SING N N 62 
S9U C28 H27 SING N N 63 
S9U C28 H28 SING N N 64 
S9U C29 H29 SING N N 65 
S9U C29 H30 SING N N 66 
S9U C30 H31 SING N N 67 
S9U C30 H32 SING N N 68 
S9U C31 H33 SING N N 69 
S9U C31 H34 SING N N 70 
S9U C32 H35 SING N N 71 
S9U C32 H36 SING N N 72 
S9U C33 H37 SING N N 73 
S9U C33 H38 SING N N 74 
S9U N03 H39 SING N N 75 
S9U N10 H40 SING N N 76 
S9U N15 H41 SING N N 77 
S9U O20 H42 SING N N 78 
S9U S1  O1  DOUB N N 79 
S9U S1  O2  SING N N 80 
S9U S1  O3  SING N N 81 
S9U O2  H43 SING N N 82 
S9U O3  H44 SING N N 83 
# 
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 
S9U InChI            InChI                1.06  "InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24-/m0/s1" 
S9U InChIKey         InChI                1.06  PBWNADCYPGWHEB-IKEPQGCXSA-O                                                                                                                                                                                                           
S9U SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O"                                                                                                                                      
S9U SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O"                                                                                                                                                
S9U 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)OC[C@@H]2C[C@H]2CC3CCCCC3"                                                                                                                                     
S9U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2CC3CCCCC3"                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           S9U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-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 
S9U "Create component" 2022-06-29 RCSB 
S9U "Initial release"  2022-07-06 RCSB 
# 
