data_FWI
# 
_chem_comp.id                                    FWI 
_chem_comp.name                                  "(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H38 N4 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-15 
_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                        562.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FWI 
_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        7T41 
_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 
FWI C01 C1  C 0 1 N N R N N N -20.701 28.706 5.607  -5.916 0.085  0.801  C01 FWI 1  
FWI C03 C2  C 0 1 N N S N N N -21.073 27.220 5.471  -4.621 0.895  0.707  C03 FWI 2  
FWI C04 C3  C 0 1 N N N N N N -20.532 26.376 6.636  -4.937 2.306  0.207  C04 FWI 3  
FWI C05 C4  C 0 1 N N R N N N -20.924 24.890 6.541  -3.676 3.170  0.288  C05 FWI 4  
FWI C06 C5  C 0 1 N N N N N N -20.243 24.028 7.681  -2.787 2.929  -0.916 C06 FWI 5  
FWI C08 C6  C 0 1 N N N N N N -22.504 23.618 7.917  -3.427 5.094  -0.896 C08 FWI 6  
FWI C09 C7  C 0 1 N N N N N N -22.177 24.722 6.674  -4.030 4.639  0.182  C09 FWI 7  
FWI C12 C8  C 0 1 N N N N N N -21.428 26.183 3.209  -2.569 -0.330 0.230  C12 FWI 8  
FWI C13 C9  C 0 1 N N S N N N -20.845 25.600 1.905  -1.566 -0.897 -0.741 C13 FWI 9  
FWI C14 C10 C 0 1 N N N N N N -21.017 26.568 0.726  -2.031 -2.279 -1.205 C14 FWI 10 
FWI C15 C11 C 0 1 N N N N N N -20.391 26.060 -0.591 -3.330 -2.139 -2.002 C15 FWI 11 
FWI C16 C12 C 0 1 N N N N N N -18.864 26.015 -0.522 -3.055 -1.361 -3.291 C16 FWI 12 
FWI C17 C13 C 0 1 N N N N N N -20.821 26.896 -1.802 -3.867 -3.529 -2.350 C17 FWI 13 
FWI C19 C14 C 0 1 N N N N N N -21.387 23.374 2.786  0.869  -0.938 -0.811 C19 FWI 14 
FWI C21 C15 C 0 1 N N N N N N -22.729 21.579 2.114  3.243  -0.858 -1.043 C21 FWI 15 
FWI C22 C16 C 0 1 N N N N N N -22.166 20.259 2.624  4.501  -0.881 -0.172 C22 FWI 16 
FWI C23 C17 C 0 1 N N N N N N -21.664 19.410 1.516  5.000  0.508  0.250  C23 FWI 17 
FWI C25 C18 C 0 1 N N N N N N -22.878 16.990 1.420  7.597  0.327  0.489  C25 FWI 18 
FWI C27 C19 C 0 1 N N N N N N -23.333 16.443 -0.897 9.963  0.034  0.588  C27 FWI 19 
FWI C28 C20 C 0 1 N N N N N N -24.726 16.034 -0.420 9.951  -0.193 2.101  C28 FWI 20 
FWI C29 C21 C 0 1 N N N N N N -23.426 17.729 -1.715 10.237 1.511  0.297  C29 FWI 21 
FWI C30 C22 C 0 1 N N N N N N -22.799 15.320 -1.775 11.060 -0.823 -0.048 C30 FWI 22 
FWI C32 C23 C 0 1 N N N N N N -23.204 19.240 2.944  5.815  -0.916 -0.965 C32 FWI 23 
FWI N07 N1  N 0 1 N N N N N N -21.397 23.277 8.462  -2.700 4.116  -1.548 N07 FWI 24 
FWI N11 N2  N 0 1 N N N N N N -20.539 26.678 4.238  -3.702 0.240  -0.227 N11 FWI 25 
FWI N18 N3  N 0 1 N N N N N N -21.493 24.323 1.677  -0.263 -1.016 -0.083 N18 FWI 26 
FWI N24 N4  N 0 1 N N N N N N -22.635 18.342 1.894  6.371  0.030  0.015  N24 FWI 27 
FWI O02 O1  O 0 1 N N N N N N -21.473 29.485 4.726  -6.869 0.801  1.589  O02 FWI 28 
FWI O10 O2  O 0 1 N N N N N N -19.090 23.941 7.914  -2.262 1.885  -1.242 O10 FWI 29 
FWI O20 O3  O 0 1 N N N N N N -22.472 22.544 3.074  2.067  -0.946 -0.196 O20 FWI 30 
FWI O26 O4  O 0 1 N N N N N N -22.421 16.635 0.140  8.675  -0.338 0.032  O26 FWI 31 
FWI O31 O5  O 0 1 N N N N N N -23.405 16.197 2.129  7.729  1.194  1.330  O31 FWI 32 
FWI O33 O6  O 0 1 N N N N N N -20.407 23.300 3.470  0.808  -0.860 -2.022 O33 FWI 33 
FWI O34 O7  O 0 1 N N N N N N -22.594 26.237 3.405  -2.357 -0.385 1.423  O34 FWI 34 
FWI H1  H1  H 0 1 N N N N N N -20.015 29.082 6.381  -6.318 -0.074 -0.199 H1  FWI 35 
FWI H3  H3  H 0 1 N N N N N N -22.170 27.137 5.464  -4.157 0.954  1.692  H3  FWI 36 
FWI H4  H4  H 0 1 N N N N N N -19.434 26.449 6.640  -5.278 2.257  -0.827 H4  FWI 37 
FWI H5  H5  H 0 1 N N N N N N -20.930 26.783 7.577  -5.718 2.745  0.827  H5  FWI 38 
FWI H6  H6  H 0 1 N N N N N N -20.560 24.506 5.577  -3.135 2.971  1.213  H6  FWI 39 
FWI H7  H7  H 0 1 N N N N N N -23.483 23.262 8.202  -3.494 6.118  -1.234 H7  FWI 40 
FWI H8  H8  H 0 1 N N N N N N -22.930 25.215 6.077  -4.655 5.203  0.859  H8  FWI 41 
FWI H9  H9  H 0 1 N N N N N N -19.768 25.436 2.058  -1.479 -0.235 -1.602 H9  FWI 42 
FWI H10 H10 H 0 1 N N N N N N -20.542 27.524 0.990  -1.264 -2.728 -1.836 H10 FWI 43 
FWI H11 H11 H 0 1 N N N N N N -22.093 26.726 0.561  -2.205 -2.914 -0.337 H11 FWI 44 
FWI H12 H12 H 0 1 N N N N N N -20.748 25.032 -0.752 -4.067 -1.603 -1.405 H12 FWI 45 
FWI H13 H13 H 0 1 N N N N N N -18.553 25.416 0.346  -3.992 -1.202 -3.826 H13 FWI 46 
FWI H14 H14 H 0 1 N N N N N N -18.469 25.560 -1.442 -2.609 -0.397 -3.046 H14 FWI 47 
FWI H15 H15 H 0 1 N N N N N N -18.471 27.038 -0.421 -2.370 -1.929 -3.920 H15 FWI 48 
FWI H16 H16 H 0 1 N N N N N N -21.919 26.930 -1.854 -3.130 -4.064 -2.948 H16 FWI 49 
FWI H17 H17 H 0 1 N N N N N N -20.427 27.918 -1.700 -4.063 -4.083 -1.432 H17 FWI 50 
FWI H18 H18 H 0 1 N N N N N N -20.425 26.440 -2.721 -4.792 -3.429 -2.918 H18 FWI 51 
FWI H19 H19 H 0 1 N N N N N N -22.242 21.853 1.167  3.212  0.070  -1.612 H19 FWI 52 
FWI H20 H20 H 0 1 N N N N N N -23.814 21.488 1.955  3.261  -1.705 -1.729 H20 FWI 53 
FWI H21 H21 H 0 1 N N N N N N -21.432 20.397 3.432  4.450  -1.606 0.640  H21 FWI 54 
FWI H22 H22 H 0 1 N N N N N N -20.609 19.115 1.619  4.695  1.303  -0.431 H22 FWI 55 
FWI H23 H23 H 0 1 N N N N N N -21.830 19.834 0.515  4.795  0.744  1.294  H23 FWI 56 
FWI H24 H24 H 0 1 N N N N N N -25.142 16.826 0.219  9.756  -1.245 2.309  H24 FWI 57 
FWI H25 H25 H 0 1 N N N N N N -25.382 15.883 -1.290 10.918 0.086  2.519  H25 FWI 58 
FWI H26 H26 H 0 1 N N N N N N -24.657 15.098 0.154  9.170  0.417  2.554  H26 FWI 59 
FWI H27 H27 H 0 1 N N N N N N -23.812 18.541 -1.081 11.204 1.791  0.714  H27 FWI 60 
FWI H28 H28 H 0 1 N N N N N N -22.427 17.999 -2.088 10.245 1.673  -0.781 H28 FWI 61 
FWI H29 H29 H 0 1 N N N N N N -24.106 17.574 -2.566 9.456  2.122  0.750  H29 FWI 62 
FWI H30 H30 H 0 1 N N N N N N -22.732 14.394 -1.186 10.865 -1.875 0.160  H30 FWI 63 
FWI H31 H31 H 0 1 N N N N N N -23.479 15.165 -2.626 11.068 -0.660 -1.125 H31 FWI 64 
FWI H32 H32 H 0 1 N N N N N N -21.800 15.590 -2.148 12.027 -0.543 0.370  H32 FWI 65 
FWI H33 H33 H 0 1 N N N N N N -24.235 19.569 2.745  6.303  -1.890 -0.953 H33 FWI 66 
FWI H34 H34 H 0 1 N N N N N N -23.139 18.836 3.965  5.727  -0.501 -1.969 H34 FWI 67 
FWI H35 H35 H 0 1 N N N N N N -21.283 22.654 9.235  -2.190 4.265  -2.360 H35 FWI 68 
FWI H36 H36 H 0 1 N N N N N N -19.549 26.646 4.097  -3.908 0.216  -1.174 H36 FWI 69 
FWI H37 H37 H 0 1 N N N N N N -21.975 24.107 0.828  -0.214 -1.152 0.876  H37 FWI 70 
FWI H38 H38 H 0 1 N N N N N N -21.234 30.400 4.819  -7.101 1.669  1.234  H38 FWI 71 
FWI S1  S1  S 0 1 N Y N N N N ?       ?      ?      -5.571 -1.518 1.576  S1  FWI 72 
FWI O1  O8  O 0 1 N N N N N N ?       ?      ?      -4.845 -1.342 2.785  O1  FWI 73 
FWI O2  O9  O 0 1 N N N N N N ?       ?      ?      -6.720 -2.353 1.527  O2  FWI 74 
FWI O3  O10 O 0 1 N N N N N N ?       ?      ?      -4.579 -2.189 0.637  O3  FWI 75 
FWI H2  H2  H 0 1 N N N N N N ?       ?      ?      -4.298 -3.068 0.924  H2  FWI 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 
FWI C17 C15 SING N N 1  
FWI C30 C27 SING N N 2  
FWI C29 C27 SING N N 3  
FWI C27 C28 SING N N 4  
FWI C27 O26 SING N N 5  
FWI C15 C16 SING N N 6  
FWI C15 C14 SING N N 7  
FWI O26 C25 SING N N 8  
FWI C14 C13 SING N N 9  
FWI C25 N24 SING N N 10 
FWI C25 O31 DOUB N N 11 
FWI C23 N24 SING N N 12 
FWI C23 C22 SING N N 13 
FWI N18 C13 SING N N 14 
FWI N18 C19 SING N N 15 
FWI N24 C32 SING N N 16 
FWI C13 C12 SING N N 17 
FWI C21 C22 SING N N 18 
FWI C21 O20 SING N N 19 
FWI C22 C32 SING N N 20 
FWI C19 O20 SING N N 21 
FWI C19 O33 DOUB N N 22 
FWI C12 O34 DOUB N N 23 
FWI C12 N11 SING N N 24 
FWI N11 C03 SING N N 25 
FWI O02 C01 SING N N 26 
FWI C03 C01 SING N N 27 
FWI C03 C04 SING N N 28 
FWI C05 C04 SING N N 29 
FWI C05 C09 SING N N 30 
FWI C05 C06 SING N N 31 
FWI C09 C08 DOUB N N 32 
FWI C06 O10 DOUB N N 33 
FWI C06 N07 SING N N 34 
FWI C08 N07 SING N N 35 
FWI C01 H1  SING N N 36 
FWI C03 H3  SING N N 37 
FWI C04 H4  SING N N 38 
FWI C04 H5  SING N N 39 
FWI C05 H6  SING N N 40 
FWI C08 H7  SING N N 41 
FWI C09 H8  SING N N 42 
FWI C13 H9  SING N N 43 
FWI C14 H10 SING N N 44 
FWI C14 H11 SING N N 45 
FWI C15 H12 SING N N 46 
FWI C16 H13 SING N N 47 
FWI C16 H14 SING N N 48 
FWI C16 H15 SING N N 49 
FWI C17 H16 SING N N 50 
FWI C17 H17 SING N N 51 
FWI C17 H18 SING N N 52 
FWI C21 H19 SING N N 53 
FWI C21 H20 SING N N 54 
FWI C22 H21 SING N N 55 
FWI C23 H22 SING N N 56 
FWI C23 H23 SING N N 57 
FWI C28 H24 SING N N 58 
FWI C28 H25 SING N N 59 
FWI C28 H26 SING N N 60 
FWI C29 H27 SING N N 61 
FWI C29 H28 SING N N 62 
FWI C29 H29 SING N N 63 
FWI C30 H30 SING N N 64 
FWI C30 H31 SING N N 65 
FWI C30 H32 SING N N 66 
FWI C32 H33 SING N N 67 
FWI C32 H34 SING N N 68 
FWI N07 H35 SING N N 69 
FWI N11 H36 SING N N 70 
FWI N18 H37 SING N N 71 
FWI O02 H38 SING N N 72 
FWI C01 S1  SING N N 73 
FWI S1  O1  DOUB N N 74 
FWI S1  O2  DOUB N N 75 
FWI S1  O3  SING N N 76 
FWI O3  H2  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 
FWI SMILES           ACDLabs              12.01 "CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1"                                                                                                                                                           
FWI InChI            InChI                1.03  "InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1" 
FWI InChIKey         InChI                1.03  WDYXMIZDWOFVQK-HTCLRFROSA-N                                                                                                                                                                                                           
FWI SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                       
FWI SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                             
FWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C"                                                                                                                                            
FWI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C"                                                                                                                                                           
# 
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 
FWI "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid"                                            
FWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-1,3-dihydropyrrol-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 
FWI "Create component" 2021-12-15 RCSB 
FWI "Initial release"  2021-12-22 RCSB 
FWI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            FWI 
_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               C01 
_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      ? 
# 
