data_W1C
# 
_chem_comp.id                                    W1C 
_chem_comp.name                                  "N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-21 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        420.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W1C 
_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        8U9V 
_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.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 
W1C C1   C1  C 0 1 N N N N N N -10.412 -18.504 -18.706 -4.387 0.973  0.903  C1   W1C 1  
W1C C10  C2  C 0 1 N N N N N N -6.031  -14.277 -18.442 1.171  -2.740 -0.200 C10  W1C 2  
W1C C11  C3  C 0 1 N N N N N N -6.550  -12.615 -16.655 -1.274 -2.392 0.181  C11  W1C 3  
W1C C12  C4  C 0 1 N N N N N N -9.706  -16.157 -18.147 -2.067 0.515  0.583  C12  W1C 4  
W1C C13  C5  C 0 1 N N N N N N -5.835  -11.901 -18.949 0.109  -3.544 1.914  C13  W1C 5  
W1C C14  C6  C 0 1 N N S N N N -9.048  -13.829 -17.870 0.315  0.016  0.463  C14  W1C 6  
W1C C15  C7  C 0 1 N N N N N N -10.460 -13.322 -17.978 1.335  -0.239 -0.617 C15  W1C 7  
W1C C17  C8  C 0 1 N N S N N N -12.388 -12.317 -16.912 3.637  -0.535 -1.358 C17  W1C 8  
W1C C19  C9  C 0 1 N N N N N N -13.238 -13.127 -15.932 4.985  0.053  -0.936 C19  W1C 9  
W1C C2   C10 C 0 1 Y N N N N N -11.847 -18.334 -19.173 -5.701 0.798  0.187  C2   W1C 10 
W1C C20  C11 C 0 1 N N S N N N -13.405 -14.568 -16.390 4.870  1.575  -0.839 C20  W1C 11 
W1C C21  C12 C 0 1 N N N N N N -14.304 -14.662 -17.615 6.229  2.197  -0.443 C21  W1C 12 
W1C C22  C13 C 0 1 N N N N N N -15.176 -15.892 -17.378 6.095  2.297  1.092  C22  W1C 13 
W1C C24  C14 C 0 1 N N N N N N -14.179 -15.368 -15.380 3.941  1.966  0.289  C24  W1C 14 
W1C C3   C15 C 0 1 Y N N N N N -12.243 -17.206 -19.882 -6.453 -0.352 0.370  C3   W1C 15 
W1C C34  C16 C 0 1 N N N N N N -8.111  -12.855 -18.591 0.395  -1.094 1.513  C34  W1C 16 
W1C C4   C17 C 0 1 Y N N N N N -13.565 -17.090 -20.300 -7.656 -0.470 -0.309 C4   W1C 17 
W1C C5   C18 C 0 1 Y N N N N N -14.463 -18.111 -19.989 -8.063 0.556  -1.141 C5   W1C 18 
W1C C7   C19 C 0 1 Y N N N N N -12.782 -19.318 -18.884 -6.175 1.785  -0.657 C7   W1C 19 
W1C C8   C20 C 0 1 N N N N N N -12.397 -10.843 -16.511 3.783  -2.042 -1.575 C8   W1C 20 
W1C C9   C21 C 0 1 N N N N N N -6.648  -12.914 -18.148 0.100  -2.443 0.852  C9   W1C 21 
W1C N13  N1  N 0 1 N N N N N N -8.990  -15.108 -18.561 -1.026 0.036  -0.126 N13  W1C 22 
W1C N16  N2  N 0 1 N N N N N N -11.014 -12.801 -16.900 2.646  -0.287 -0.308 N16  W1C 23 
W1C N23  N3  N 0 1 N N N N N N -15.143 -16.092 -15.950 4.653  2.370  1.355  N23  W1C 24 
W1C N6   N4  N 0 1 Y N N N N N -14.057 -19.190 -19.298 -7.321 1.637  -1.292 N6   W1C 25 
W1C O11  O1  O 0 1 N N N N N N -9.641  -17.336 -18.991 -3.315 0.437  0.084  O11  W1C 26 
W1C O26  O2  O 0 1 N N N N N N -13.923 -15.355 -14.206 2.730  1.920  0.239  O26  W1C 27 
W1C O33  O3  O 0 1 N N N N N N -10.392 -16.173 -17.125 -1.879 1.018  1.673  O33  W1C 28 
W1C O38  O4  O 0 1 N N N N N N -11.052 -13.404 -19.045 0.976  -0.401 -1.764 O38  W1C 29 
W1C O9   O5  O 0 1 N N N N N N -13.694 -10.247 -16.622 4.323  -2.643 -0.396 O9   W1C 30 
W1C H1   H1  H 0 1 N N N N N N -9.965  -19.366 -19.223 -4.210 2.033  1.084  H1   W1C 31 
W1C H11  H2  H 0 1 N N N N N N -10.405 -18.684 -17.621 -4.418 0.442  1.854  H11  W1C 32 
W1C H101 H3  H 0 0 N N N N N N -4.982  -14.284 -18.112 0.965  -2.163 -1.102 H101 W1C 33 
W1C H102 H4  H 0 0 N N N N N N -6.590  -15.056 -17.903 2.151  -2.465 0.191  H102 W1C 34 
W1C H103 H5  H 0 0 N N N N N N -6.076  -14.474 -19.523 1.161  -3.803 -0.439 H103 W1C 35 
W1C H113 H6  H 0 0 N N N N N N -5.497  -12.658 -16.340 -1.643 -3.407 0.033  H113 W1C 36 
W1C H112 H7  H 0 0 N N N N N N -6.951  -11.610 -16.455 -1.968 -1.842 0.815  H112 W1C 37 
W1C H111 H8  H 0 0 N N N N N N -7.132  -13.361 -16.093 -1.189 -1.892 -0.784 H111 W1C 38 
W1C H132 H9  H 0 0 N N N N N N -4.782  -11.942 -18.632 1.088  -3.580 2.392  H132 W1C 39 
W1C H13  H10 H 0 1 N N N N N N -5.905  -12.140 -20.020 -0.653 -3.332 2.663  H13  W1C 40 
W1C H131 H11 H 0 0 N N N N N N -6.232  -10.890 -18.772 -0.101 -4.504 1.443  H131 W1C 41 
W1C H14  H12 H 0 1 N N N N N N -8.753  -13.930 -16.815 0.519  0.977  0.935  H14  W1C 42 
W1C H10  H13 H 0 1 N N N N N N -12.813 -12.417 -17.922 3.310  -0.064 -2.285 H10  W1C 43 
W1C H191 H14 H 0 0 N N N N N N -12.749 -13.121 -14.946 5.270  -0.352 0.036  H191 W1C 44 
W1C H19  H15 H 0 1 N N N N N N -14.231 -12.661 -15.852 5.743  -0.208 -1.674 H19  W1C 45 
W1C H20  H16 H 0 1 N N N N N N -12.426 -15.028 -16.590 4.519  1.991  -1.784 H20  W1C 46 
W1C H211 H17 H 0 0 N N N N N N -14.926 -13.760 -17.707 7.054  1.540  -0.721 H211 W1C 47 
W1C H21  H18 H 0 1 N N N N N N -13.702 -14.786 -18.527 6.352  3.184  -0.889 H21  W1C 48 
W1C H22  H19 H 0 1 N N N N N N -16.205 -15.710 -17.721 6.520  1.412  1.566  H22  W1C 49 
W1C H221 H20 H 0 0 N N N N N N -14.764 -16.767 -17.902 6.591  3.196  1.457  H221 W1C 50 
W1C H3   H21 H 0 1 N N N N N N -11.530 -16.426 -20.107 -6.110 -1.138 1.027  H3   W1C 51 
W1C H34  H22 H 0 1 N N N N N N -8.150  -13.078 -19.667 1.395  -1.113 1.946  H34  W1C 52 
W1C H341 H23 H 0 0 N N N N N N -8.480  -11.834 -18.414 -0.338 -0.906 2.297  H341 W1C 53 
W1C H4   H24 H 0 1 N N N N N N -13.891 -16.223 -20.856 -8.268 -1.352 -0.190 H4   W1C 54 
W1C H5   H25 H 0 1 N N N N N N -15.493 -18.034 -20.306 -8.999 0.472  -1.674 H5   W1C 55 
W1C H7   H26 H 0 1 N N N N N N -12.485 -20.192 -18.323 -5.598 2.686  -0.802 H7   W1C 56 
W1C H81  H27 H 0 1 N N N N N N -12.060 -10.760 -15.467 2.806  -2.475 -1.789 H81  W1C 57 
W1C H8   H28 H 0 1 N N N N N N -11.702 -10.296 -17.165 4.454  -2.225 -2.415 H8   W1C 58 
W1C HN13 H29 H 0 0 N N N N N N -8.401  -15.204 -19.364 -1.165 -0.296 -1.027 HN13 W1C 59 
W1C HN16 H30 H 0 0 N N N N N N -10.480 -12.737 -16.057 2.933  -0.157 0.609  HN16 W1C 60 
W1C HN23 H31 H 0 0 N N N N N N -15.764 -16.697 -15.451 4.264  2.672  2.191  HN23 W1C 61 
W1C HO9  H32 H 0 1 N N N N N N -13.647 -9.334  -16.363 4.443  -3.601 -0.462 HO9  W1C 62 
# 
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 
W1C O33 C12  DOUB N N 1  
W1C O11 C12  SING N N 2  
W1C C12 N13  SING N N 3  
W1C C1  O11  SING N N 4  
W1C C2  C1   SING N N 5  
W1C C2  C3   DOUB Y N 6  
W1C C7  C2   SING Y N 7  
W1C C3  C4   SING Y N 8  
W1C C4  C5   DOUB Y N 9  
W1C C5  N6   SING Y N 10 
W1C N6  C7   DOUB Y N 11 
W1C N13 C14  SING N N 12 
W1C C34 C14  SING N N 13 
W1C C14 C15  SING N N 14 
W1C C9  C34  SING N N 15 
W1C C13 C9   SING N N 16 
W1C C11 C9   SING N N 17 
W1C C10 C9   SING N N 18 
W1C O38 C15  DOUB N N 19 
W1C C15 N16  SING N N 20 
W1C N16 C17  SING N N 21 
W1C C8  C17  SING N N 22 
W1C C17 C19  SING N N 23 
W1C O9  C8   SING N N 24 
W1C C19 C20  SING N N 25 
W1C C20 C24  SING N N 26 
W1C C20 C21  SING N N 27 
W1C C24 O26  DOUB N N 28 
W1C N23 C24  SING N N 29 
W1C C21 C22  SING N N 30 
W1C C22 N23  SING N N 31 
W1C C1  H1   SING N N 32 
W1C C1  H11  SING N N 33 
W1C C10 H101 SING N N 34 
W1C C10 H102 SING N N 35 
W1C C10 H103 SING N N 36 
W1C C11 H113 SING N N 37 
W1C C11 H112 SING N N 38 
W1C C11 H111 SING N N 39 
W1C C13 H132 SING N N 40 
W1C C13 H13  SING N N 41 
W1C C13 H131 SING N N 42 
W1C C14 H14  SING N N 43 
W1C C17 H10  SING N N 44 
W1C C19 H191 SING N N 45 
W1C C19 H19  SING N N 46 
W1C C20 H20  SING N N 47 
W1C C21 H211 SING N N 48 
W1C C21 H21  SING N N 49 
W1C C22 H22  SING N N 50 
W1C C22 H221 SING N N 51 
W1C C3  H3   SING N N 52 
W1C C34 H34  SING N N 53 
W1C C34 H341 SING N N 54 
W1C C4  H4   SING N N 55 
W1C C5  H5   SING N N 56 
W1C C7  H7   SING N N 57 
W1C C8  H81  SING N N 58 
W1C C8  H8   SING N N 59 
W1C N13 HN13 SING N N 60 
W1C N16 HN16 SING N N 61 
W1C N23 HN23 SING N N 62 
W1C O9  HO9  SING N N 63 
# 
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 
W1C SMILES           ACDLabs              12.01 "CC(C)(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC1CCNC1=O)CO"                                                                                                                                                   
W1C InChI            InChI                1.06  "InChI=1S/C21H32N4O5/c1-21(2,3)10-17(25-20(29)30-13-14-5-4-7-22-11-14)19(28)24-16(12-26)9-15-6-8-23-18(15)27/h4-5,7,11,15-17,26H,6,8-10,12-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16+,17-/m0/s1" 
W1C InChIKey         InChI                1.06  YDBCMDSLDVEKPS-BBWFWOEESA-N                                                                                                                                                                           
W1C SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"                                                                                                                                      
W1C SMILES           CACTVS               3.385 "CC(C)(C)C[CH](NC(=O)OCc1cccnc1)C(=O)N[CH](CO)C[CH]2CCNC2=O"                                                                                                                                          
W1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccnc2"                                                                                                                                    
W1C SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2cccnc2"                                                                                                                                                   
# 
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 
W1C "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide"                                              
W1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "pyridin-3-ylmethyl ~{N}-[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]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 
W1C "Create component" 2023-09-21 RCSB 
W1C "Initial release"  2024-09-25 RCSB 
# 
