data_WOH
# 
_chem_comp.id                                    WOH 
_chem_comp.name                                  "benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 Cl N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-05 
_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                        426.894 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WOH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8EOY 
_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 
WOH C1  C1  C  0 1 N N N N N N -37.707 6.618  36.473 -4.871 -0.918 -0.441 C1  WOH 1  
WOH C10 C2  C  0 1 N N N N N N -40.578 11.544 40.327 -1.160 1.988  -3.951 C10 WOH 2  
WOH C11 C3  C  0 1 N N N N N N -40.441 10.684 42.669 -0.985 -0.495 -3.733 C11 WOH 3  
WOH C12 C4  C  0 1 N N N N N N -38.232 8.716  37.790 -2.530 -0.478 -0.589 C12 WOH 4  
WOH C13 C5  C  0 1 N N N N N N -34.990 12.857 41.412 3.029  2.382  0.502  C13 WOH 5  
WOH C14 C6  C  0 1 N N S N N N -37.944 10.254 39.715 -0.139 -0.118 -0.896 C14 WOH 6  
WOH C15 C7  C  0 1 N N N N N N -36.459 10.565 39.728 1.044  -0.026 0.033  C15 WOH 7  
WOH C19 C8  C  0 1 N N N N N N -34.180 12.189 37.774 4.126  -1.275 0.785  C19 WOH 8  
WOH C2  C9  C  0 1 Y N N N N N -36.189 6.733  36.735 -6.033 -0.651 0.480  C2  WOH 9  
WOH C20 C10 C  0 1 N N N N N N -34.008 10.730 37.383 5.330  -1.454 -0.141 C20 WOH 10 
WOH C24 C11 C  0 1 N N N N N N -33.410 10.664 35.999 6.082  -2.701 0.247  C24 WOH 11 
WOH C27 C12 C  0 1 N N N N N N -34.232 12.586 40.153 3.781  1.135  0.891  C27 WOH 12 
WOH C3  C13 C  0 1 Y N N N N N -35.292 6.400  35.709 -6.335 -1.545 1.490  C3  WOH 13 
WOH C34 C14 C  0 1 N N N N N N -38.475 10.350 41.152 -0.046 0.984  -1.952 C34 WOH 14 
WOH C4  C15 C  0 1 Y N N N N N -33.905 6.478  35.891 -7.401 -1.300 2.335  C4  WOH 15 
WOH C5  C16 C  0 1 Y N N N N N -33.364 6.891  37.104 -8.166 -0.161 2.170  C5  WOH 16 
WOH C6  C17 C  0 1 Y N N N N N -34.250 7.216  38.135 -7.864 0.734  1.161  C6  WOH 17 
WOH C7  C18 C  0 1 Y N N N N N -35.635 7.138  37.959 -6.795 0.491  0.319  C7  WOH 18 
WOH C9  C19 C  0 1 N N N N N N -40.000 10.461 41.229 -1.178 0.816  -2.967 C9  WOH 19 
WOH N13 N1  N  0 1 N N N N N N -38.337 8.978  39.108 -1.376 0.044  -0.128 N13 WOH 20 
WOH N16 N2  N  0 1 N N N N N N -36.113 11.706 39.111 2.295  -0.148 -0.455 N16 WOH 21 
WOH N17 N3  N  0 1 N N N N N N -34.855 12.163 39.060 3.395  -0.062 0.408  N17 WOH 22 
WOH N23 N4  N  0 1 N N N N N N -32.548 9.587  35.647 7.186  -3.062 -0.435 N23 WOH 23 
WOH O1  O1  O  0 1 N N N N N N -33.035 12.781 40.130 4.733  1.209  1.638  O1  WOH 24 
WOH O11 O2  O  0 1 N N N N N N -38.604 7.376  37.313 -3.666 -0.329 0.117  O11 WOH 25 
WOH O26 O3  O  0 1 N N N N N N -33.673 11.533 35.187 5.693  -3.379 1.174  O26 WOH 26 
WOH O33 O4  O  0 1 N N N N N N -37.779 9.514  36.968 -2.544 -1.085 -1.642 O33 WOH 27 
WOH O38 O5  O  0 1 N N N N N N -35.637 9.860  40.310 0.871  0.157  1.219  O38 WOH 28 
WOH H1  H1  H  0 1 N N N N N N -37.884 6.937  35.435 -4.733 -1.994 -0.549 H1  WOH 29 
WOH H2  H2  H  0 1 N N N N N N -37.977 5.557  36.581 -5.072 -0.478 -1.417 H2  WOH 30 
WOH H3  H3  H  0 1 N N N N N N -41.673 11.566 40.434 -0.204 2.009  -4.473 H3  WOH 31 
WOH H4  H4  H  0 1 N N N N N N -40.162 12.521 40.615 -1.967 1.867  -4.674 H4  WOH 32 
WOH H5  H5  H  0 1 N N N N N N -40.316 11.328 39.281 -1.298 2.921  -3.405 H5  WOH 33 
WOH H6  H6  H  0 1 N N N N N N -40.017 9.896  43.309 -1.792 -0.616 -4.456 H6  WOH 34 
WOH H7  H7  H  0 1 N N N N N N -40.086 11.666 43.013 -0.029 -0.474 -4.255 H7  WOH 35 
WOH H8  H8  H  0 1 N N N N N N -41.539 10.651 42.725 -0.998 -1.330 -3.032 H8  WOH 36 
WOH CL1 CL1 CL 0 0 N Y N N N N -36.026 12.634 41.261 3.781  3.812  1.304  CL1 WOH 37 
WOH H10 H10 H  0 1 N N N N N N -34.594 12.226 42.221 3.070  2.509  -0.580 H10 WOH 38 
WOH H11 H11 H  0 1 N N N N N N -34.879 13.917 41.685 1.990  2.293  0.819  H11 WOH 39 
WOH H12 H12 H  0 1 N N N N N N -38.433 11.056 39.143 -0.142 -1.092 -1.386 H12 WOH 40 
WOH H13 H13 H  0 1 N N N N N N -33.201 12.682 37.862 3.467  -2.138 0.696  H13 WOH 41 
WOH H14 H14 H  0 1 N N N N N N -34.791 12.718 37.028 4.470  -1.185 1.816  H14 WOH 42 
WOH H15 H15 H  0 1 N N N N N N -34.987 10.228 37.387 4.985  -1.543 -1.172 H15 WOH 43 
WOH H16 H16 H  0 1 N N N N N N -33.338 10.232 38.099 5.988  -0.590 -0.052 H16 WOH 44 
WOH H17 H17 H  0 1 N N N N N N -35.680 6.075  34.755 -5.737 -2.436 1.619  H17 WOH 45 
WOH H18 H18 H  0 1 N N N N N N -38.163 9.449  41.700 -0.133 1.958  -1.469 H18 WOH 46 
WOH H19 H19 H  0 1 N N N N N N -38.036 11.239 41.628 0.914  0.917  -2.464 H19 WOH 47 
WOH H20 H20 H  0 1 N N N N N N -33.246 6.213  35.077 -7.637 -2.000 3.124  H20 WOH 48 
WOH H21 H21 H  0 1 N N N N N N -32.295 6.958  37.244 -8.999 0.030  2.830  H21 WOH 49 
WOH H22 H22 H  0 1 N N N N N N -33.856 7.534  39.089 -8.462 1.624  1.031  H22 WOH 50 
WOH H23 H23 H  0 1 N N N N N N -36.290 7.394  38.779 -6.557 1.192  -0.468 H23 WOH 51 
WOH H24 H24 H  0 1 N N N N N N -40.418 9.498  40.900 -2.134 0.794  -2.445 H24 WOH 52 
WOH H25 H25 H  0 1 N N N N N N -38.703 8.263  39.704 -1.365 0.528  0.713  H25 WOH 53 
WOH H26 H26 H  0 1 N N N N N N -36.831 12.242 38.667 2.433  -0.295 -1.404 H26 WOH 54 
WOH H27 H27 H  0 1 N N N N N N -32.155 9.541  34.729 7.497  -2.519 -1.177 H27 WOH 55 
WOH H28 H28 H  0 1 N N N N N N -32.336 8.877  36.318 7.670  -3.864 -0.185 H28 WOH 56 
# 
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 
WOH O26 C24 DOUB N N 1  
WOH N23 C24 SING N N 2  
WOH C3  C4  DOUB Y N 3  
WOH C3  C2  SING Y N 4  
WOH C4  C5  SING Y N 5  
WOH C24 C20 SING N N 6  
WOH C1  C2  SING N N 7  
WOH C1  O11 SING N N 8  
WOH C2  C7  DOUB Y N 9  
WOH O33 C12 DOUB N N 10 
WOH C5  C6  DOUB Y N 11 
WOH O11 C12 SING N N 12 
WOH C20 C19 SING N N 13 
WOH C19 N17 SING N N 14 
WOH C12 N13 SING N N 15 
WOH C7  C6  SING Y N 16 
WOH N17 N16 SING N N 17 
WOH N17 C27 SING N N 18 
WOH N13 C14 SING N N 19 
WOH N16 C15 SING N N 20 
WOH C14 C15 SING N N 21 
WOH C14 C34 SING N N 22 
WOH C15 O38 DOUB N N 23 
WOH O1  C27 DOUB N N 24 
WOH C27 C13 SING N N 25 
WOH C10 C9  SING N N 26 
WOH C34 C9  SING N N 27 
WOH C9  C11 SING N N 28 
WOH C1  H1  SING N N 29 
WOH C1  H2  SING N N 30 
WOH C10 H3  SING N N 31 
WOH C10 H4  SING N N 32 
WOH C10 H5  SING N N 33 
WOH C11 H6  SING N N 34 
WOH C11 H7  SING N N 35 
WOH C11 H8  SING N N 36 
WOH C13 CL1 SING N N 37 
WOH C13 H10 SING N N 38 
WOH C13 H11 SING N N 39 
WOH C14 H12 SING N N 40 
WOH C19 H13 SING N N 41 
WOH C19 H14 SING N N 42 
WOH C20 H15 SING N N 43 
WOH C20 H16 SING N N 44 
WOH C3  H17 SING N N 45 
WOH C34 H18 SING N N 46 
WOH C34 H19 SING N N 47 
WOH C4  H20 SING N N 48 
WOH C5  H21 SING N N 49 
WOH C6  H22 SING N N 50 
WOH C7  H23 SING N N 51 
WOH C9  H24 SING N N 52 
WOH N13 H25 SING N N 53 
WOH N16 H26 SING N N 54 
WOH N23 H27 SING N N 55 
WOH N23 H28 SING N N 56 
# 
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 
WOH SMILES           ACDLabs              12.01 "ClCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1"                                                                                                                       
WOH InChI            InChI                1.06  "InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1" 
WOH InChIKey         InChI                1.06  SEDQMDCLDZNPIX-HNNXBMFYSA-N                                                                                                                                                
WOH SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl"                                                                                                                   
WOH SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl"                                                                                                                    
WOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)NN(CCC(=O)N)C(=O)CCl)NC(=O)OCc1ccccc1"                                                                                                                  
WOH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NN(CCC(=O)N)C(=O)CCl)NC(=O)OCc1ccccc1"                                                                                                                       
# 
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 
WOH "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)"                          
WOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-1-[2-(3-azanyl-3-oxidanylidene-propyl)-2-(2-chloranylethanoyl)hydrazinyl]-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 
WOH "Create component" 2022-10-05 RCSB 
WOH "Initial release"  2023-10-11 RCSB 
WOH "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WOH 
_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               C13 
_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      ? 
# 
