data_WF5
# 
_chem_comp.id                                    WF5 
_chem_comp.name                                  "(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-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 H36 Cl N3 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-06 
_chem_comp.pdbx_modified_date                    2022-09-09 
_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                        578.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WF5 
_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        8E65 
_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 
WF5 C02  C1  C  0 1 Y N N 4.764  6.675  25.001 9.688  0.038  0.527  C02  WF5 1  
WF5 C04  C2  C  0 1 Y N N 5.286  8.347  23.262 8.238  0.691  -1.264 C04  WF5 2  
WF5 C05  C3  C  0 1 Y N N 6.116  6.291  25.055 8.590  -0.317 1.291  C05  WF5 3  
WF5 C06  C4  C  0 1 Y N N 7.060  6.932  24.220 7.315  -0.169 0.780  C06  WF5 4  
WF5 C07  C5  C  0 1 Y N N 6.640  7.974  23.337 7.136  0.336  -0.500 C07  WF5 5  
WF5 C10  C6  C  0 1 N N N 8.436  9.890  24.471 4.744  0.779  1.104  C10  WF5 6  
WF5 C11  C7  C  0 1 N N N 7.628  11.121 22.424 5.018  -1.491 0.097  C11  WF5 7  
WF5 C12  C8  C  0 1 N N N 9.758  9.705  22.291 3.486  0.171  -0.967 C12  WF5 8  
WF5 C14  C9  C  0 1 N N N 10.322 7.322  22.081 1.151  -0.237 -0.683 C14  WF5 9  
WF5 C16  C10 C  0 1 N N S 10.811 4.882  22.051 -1.266 -0.486 -0.508 C16  WF5 10 
WF5 C18  C11 C  0 1 N N N 12.918 4.269  23.330 -2.947 -1.372 -2.130 C18  WF5 11 
WF5 C19  C12 C  0 1 N N N 13.569 3.171  24.201 -2.714 -0.238 -3.131 C19  WF5 12 
WF5 C20  C13 C  0 1 N N N 13.781 4.576  22.106 -3.415 -2.623 -2.877 C20  WF5 13 
WF5 C23  C14 C  0 1 N N S 7.825  3.489  19.976 -4.384 0.320  1.558  C23  WF5 14 
WF5 C24  C15 C  0 1 N N N 7.386  4.440  18.788 -5.411 1.392  1.189  C24  WF5 15 
WF5 C26  C16 C  0 1 N N N 6.793  6.626  18.003 -3.801 2.659  -0.244 C26  WF5 16 
WF5 C29  C17 C  0 1 N N N 5.930  6.109  20.190 -5.718 3.837  0.628  C29  WF5 17 
WF5 C31  C18 C  0 1 N N S 7.952  1.974  19.638 -5.108 -0.985 1.896  C31  WF5 18 
WF5 O33  O1  O  0 1 N N N 8.481  4.537  22.487 -1.908 -0.737 1.749  O33  WF5 19 
WF5 O34  O2  O  0 1 N N N 10.085 7.353  20.908 0.995  0.235  -1.791 O34  WF5 20 
WF5 C03  C19 C  0 1 Y N N 4.345  7.702  24.097 9.511  0.547  -0.748 C03  WF5 21 
WF5 C09  C20 C  0 1 N N N 8.297  9.845  22.920 4.802  -0.007 -0.207 C09  WF5 22 
WF5 C17  C21 C  0 1 N N N 11.486 3.822  22.840 -1.641 -1.676 -1.393 C17  WF5 23 
WF5 C21  C22 C  0 1 N N N 9.386  4.447  21.703 -2.240 -0.384 0.637  C21  WF5 24 
WF5 C25  C23 C  0 1 N N S 7.169  5.950  19.098 -4.697 2.728  0.973  C25  WF5 25 
WF5 C28  C24 C  0 1 N N N 5.407  7.315  19.980 -5.701 3.813  -0.916 C28  WF5 26 
WF5 N15  N1  N  0 1 N N N 10.676 6.101  22.808 0.088  -0.677 0.019  N15  WF5 27 
WF5 N22  N2  N  0 1 N N N 9.147  3.903  20.353 -3.481 0.098  0.426  N22  WF5 28 
WF5 N27  N3  N  0 1 N N N 5.605  7.584  18.441 -4.385 3.278  -1.284 N27  WF5 29 
WF5 O08  O3  O  0 1 N N N 7.599  8.634  22.455 5.883  0.477  -1.006 O08  WF5 30 
WF5 O13  O4  O  0 1 N N N 10.266 8.533  22.889 2.387  -0.322 -0.155 O13  WF5 31 
WF5 O30  O5  O  0 1 N N N 7.233  6.547  16.866 -2.712 2.126  -0.274 O30  WF5 32 
WF5 O32  O6  O  0 1 N N N 6.694  1.338  19.320 -6.072 -0.743 2.923  O32  WF5 33 
WF5 CL01 CL1 CL 0 0 N N N 3.575  5.863  26.057 11.289 -0.148 1.172  CL01 WF5 34 
WF5 S2   S1  S  0 1 N Y N 9.122  1.796  18.271 -5.946 -1.612 0.415  S2   WF5 35 
WF5 H1   H1  H  0 1 N N N 4.969  9.117  22.575 8.101  1.084  -2.261 H1   WF5 36 
WF5 H2   H2  H  0 1 N N N 6.432  5.510  25.731 8.730  -0.710 2.287  H2   WF5 37 
WF5 H3   H3  H  0 1 N N N 8.098  6.634  24.250 6.458  -0.447 1.376  H3   WF5 38 
WF5 H4   H4  H  0 1 N N N 7.439  9.986  24.926 5.750  0.883  1.510  H4   WF5 39 
WF5 H5   H5  H  0 1 N N N 8.912  8.963  24.823 4.324  1.768  0.916  H5   WF5 40 
WF5 H6   H6  H  0 1 N N N 9.055  10.752 24.759 4.116  0.248  1.819  H6   WF5 41 
WF5 H7   H7  H  0 1 N N N 6.624  11.204 22.865 5.091  -2.047 -0.837 H7   WF5 42 
WF5 H8   H8  H  0 1 N N N 8.232  11.991 22.721 5.939  -1.615 0.666  H8   WF5 43 
WF5 H9   H9  H  0 1 N N N 7.546  11.089 21.328 4.177  -1.869 0.680  H9   WF5 44 
WF5 H10  H10 H  0 1 N N N 10.380 10.576 22.544 3.332  1.228  -1.184 H10  WF5 45 
WF5 H11  H11 H  0 1 N N N 9.706  9.597  21.198 3.527  -0.390 -1.901 H11  WF5 46 
WF5 H12  H12 H  0 1 N N N 11.369 5.067  21.122 -1.301 0.430  -1.097 H12  WF5 47 
WF5 H13  H13 H  0 1 N N N 12.810 5.183  23.932 -3.709 -1.071 -1.411 H13  WF5 48 
WF5 H14  H14 H  0 1 N N N 12.931 2.968  25.074 -3.659 0.026  -3.607 H14  WF5 49 
WF5 H15  H15 H  0 1 N N N 13.682 2.252  23.608 -2.315 0.631  -2.609 H15  WF5 50 
WF5 H16  H16 H  0 1 N N N 14.558 3.512  24.541 -2.004 -0.564 -3.891 H16  WF5 51 
WF5 H17  H17 H  0 1 N N N 14.784 4.889  22.433 -2.652 -2.924 -3.596 H17  WF5 52 
WF5 H18  H18 H  0 1 N N N 13.864 3.675  21.481 -3.580 -3.431 -2.164 H18  WF5 53 
WF5 H19  H19 H  0 1 N N N 13.316 5.385  21.523 -4.345 -2.406 -3.402 H19  WF5 54 
WF5 H20  H20 H  0 1 N N N 7.121  3.615  20.812 -3.808 0.650  2.423  H20  WF5 55 
WF5 H21  H21 H  0 1 N N N 6.438  4.049  18.390 -5.925 1.103  0.273  H21  WF5 56 
WF5 H22  H22 H  0 1 N N N 8.164  4.374  18.013 -6.136 1.494  1.997  H22  WF5 57 
WF5 H23  H23 H  0 1 N N N 5.172  5.330  20.024 -6.708 3.589  1.011  H23  WF5 58 
WF5 H24  H24 H  0 1 N N N 6.315  6.033  21.218 -5.387 4.804  1.008  H24  WF5 59 
WF5 H25  H25 H  0 1 N N N 8.418  1.467  20.496 -4.384 -1.722 2.244  H25  WF5 60 
WF5 H26  H26 H  0 1 N N N 3.304  7.986  24.052 10.369 0.824  -1.342 H26  WF5 61 
WF5 H27  H27 H  0 1 N N N 10.868 3.586  23.719 -0.847 -1.855 -2.118 H27  WF5 62 
WF5 H28  H28 H  0 1 N N N 11.590 2.924  22.213 -1.773 -2.563 -0.772 H28  WF5 63 
WF5 H29  H29 H  0 1 N N N 8.081  6.362  19.555 -4.120 3.000  1.857  H29  WF5 64 
WF5 H30  H30 H  0 1 N N N 5.935  8.074  20.576 -6.491 3.164  -1.292 H30  WF5 65 
WF5 H31  H31 H  0 1 N N N 4.338  7.323  20.239 -5.823 4.822  -1.310 H31  WF5 66 
WF5 H32  H32 H  0 1 N N N 10.819 6.113  23.798 0.219  -1.119 0.872  H32  WF5 67 
WF5 H33  H33 H  0 1 N N N 9.903  3.823  19.703 -3.776 0.299  -0.476 H33  WF5 68 
WF5 H34  H34 H  0 1 N N N 5.093  8.221  17.864 -3.987 3.362  -2.165 H34  WF5 69 
WF5 H35  H35 H  0 1 N N N 6.840  0.643  18.689 -6.748 -0.095 2.682  H35  WF5 70 
WF5 O1   O7  O  0 1 N Y N 8.913  0.061  17.795 -5.003 -2.148 -0.503 O1   WF5 71 
WF5 O2   O8  O  0 1 N Y N ?      ?      ?      -6.724 -2.826 0.904  O2   WF5 72 
WF5 O3   O9  O  0 1 N Y N ?      ?      ?      -6.950 -0.702 -0.013 O3   WF5 73 
WF5 H36  H36 H  0 1 N Y N ?      ?      ?      -7.230 -3.273 0.213  H36  WF5 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 
WF5 O30 C26  DOUB N N 1  
WF5 C26 N27  SING N N 2  
WF5 C26 C25  SING N N 3  
WF5 S2  C31  SING N N 4  
WF5 N27 C28  SING N N 5  
WF5 C24 C25  SING N N 6  
WF5 C24 C23  SING N N 7  
WF5 C25 C29  SING N N 8  
WF5 O32 C31  SING N N 9  
WF5 C31 C23  SING N N 10 
WF5 C23 N22  SING N N 11 
WF5 C28 C29  SING N N 12 
WF5 N22 C21  SING N N 13 
WF5 O34 C14  DOUB N N 14 
WF5 C21 C16  SING N N 15 
WF5 C21 O33  DOUB N N 16 
WF5 C16 N15  SING N N 17 
WF5 C16 C17  SING N N 18 
WF5 C14 N15  SING N N 19 
WF5 C14 O13  SING N N 20 
WF5 C20 C18  SING N N 21 
WF5 C12 O13  SING N N 22 
WF5 C12 C09  SING N N 23 
WF5 C11 C09  SING N N 24 
WF5 O08 C09  SING N N 25 
WF5 O08 C07  SING N N 26 
WF5 C17 C18  SING N N 27 
WF5 C09 C10  SING N N 28 
WF5 C04 C07  DOUB Y N 29 
WF5 C04 C03  SING Y N 30 
WF5 C18 C19  SING N N 31 
WF5 C07 C06  SING Y N 32 
WF5 C03 C02  DOUB Y N 33 
WF5 C06 C05  DOUB Y N 34 
WF5 C02 C05  SING Y N 35 
WF5 C02 CL01 SING N N 36 
WF5 C04 H1   SING N N 37 
WF5 C05 H2   SING N N 38 
WF5 C06 H3   SING N N 39 
WF5 C10 H4   SING N N 40 
WF5 C10 H5   SING N N 41 
WF5 C10 H6   SING N N 42 
WF5 C11 H7   SING N N 43 
WF5 C11 H8   SING N N 44 
WF5 C11 H9   SING N N 45 
WF5 C12 H10  SING N N 46 
WF5 C12 H11  SING N N 47 
WF5 C16 H12  SING N N 48 
WF5 C18 H13  SING N N 49 
WF5 C19 H14  SING N N 50 
WF5 C19 H15  SING N N 51 
WF5 C19 H16  SING N N 52 
WF5 C20 H17  SING N N 53 
WF5 C20 H18  SING N N 54 
WF5 C20 H19  SING N N 55 
WF5 C23 H20  SING N N 56 
WF5 C24 H21  SING N N 57 
WF5 C24 H22  SING N N 58 
WF5 C29 H23  SING N N 59 
WF5 C29 H24  SING N N 60 
WF5 C31 H25  SING N N 61 
WF5 C03 H26  SING N N 62 
WF5 C17 H27  SING N N 63 
WF5 C17 H28  SING N N 64 
WF5 C25 H29  SING N N 65 
WF5 C28 H30  SING N N 66 
WF5 C28 H31  SING N N 67 
WF5 N15 H32  SING N N 68 
WF5 N22 H33  SING N N 69 
WF5 N27 H34  SING N N 70 
WF5 O32 H35  SING N N 71 
WF5 S2  O1   DOUB N N 72 
WF5 S2  O2   SING N N 73 
WF5 S2  O3   DOUB N N 74 
WF5 O2  H36  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 
WF5 SMILES           ACDLabs              12.01 "CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"                                                                                                                                                                     
WF5 InChI            InChI                1.06  "InChI=1S/C24H36ClN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1" 
WF5 InChIKey         InChI                1.06  JMICFZXJVQQEHE-BCSOYYNPSA-N                                                                                                                                                                                                                  
WF5 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                                
WF5 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                       
WF5 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)Oc2ccc(cc2)Cl"                                                                                                                                                 
WF5 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)Oc2ccc(cc2)Cl"                                                                                                                                                                     
# 
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 
WF5 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                
WF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-2-[[(2~{S})-2-[[2-(4-chloranylphenoxy)-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 
WF5 "Create component" 2022-09-06 RCSB 
WF5 "Initial release"  2022-09-14 RCSB 
# 
