data_WTV
# 
_chem_comp.id                                    WTV 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H44 F N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-12 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        625.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WTV 
_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        8UIA 
_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 
WTV C10  C1  C 0 1 N N N N N N -20.207 7.969  30.576 1.539  -1.104 0.894  C10  WTV 1  
WTV C13  C2  C 0 1 Y N N N N N -21.707 10.644 32.839 3.667  -4.197 0.496  C13  WTV 2  
WTV C17  C3  C 0 1 Y N N N N N -19.207 9.561  32.285 3.816  -1.724 1.727  C17  WTV 3  
WTV C22  C4  C 0 1 N N N N N N -19.294 6.192  35.906 6.520  0.316  -0.642 C22  WTV 4  
WTV C24  C5  C 0 1 Y N N N N N -20.211 8.439  36.539 8.243  1.347  0.853  C24  WTV 5  
WTV C26  C6  C 0 1 Y N N N N N -18.886 10.087 37.670 9.630  3.148  0.101  C26  WTV 6  
WTV C28  C7  C 0 1 Y N N N N N -17.923 7.961  37.099 8.006  2.191  -1.375 C28  WTV 7  
WTV C01  C8  C 0 1 N N N N N N -25.944 3.340  30.623 -2.679 3.569  -2.242 C01  WTV 8  
WTV C02  C9  C 0 1 N N N N N N -24.422 3.405  30.590 -3.068 2.195  -2.793 C02  WTV 9  
WTV C03  C10 C 0 1 N N N N N N -23.854 2.043  30.980 -3.286 2.295  -4.304 C03  WTV 10 
WTV C04  C11 C 0 1 N N N N N N -24.023 3.840  29.179 -1.948 1.194  -2.504 C04  WTV 11 
WTV C05  C12 C 0 1 N N S N N N -22.537 4.020  29.205 -1.839 0.972  -0.994 C05  WTV 12 
WTV C07  C13 C 0 1 N N N N N N -20.816 5.552  30.355 0.531  0.669  -0.516 C07  WTV 13 
WTV C09  C14 C 0 1 N N S N N N -20.636 6.704  31.328 1.739  -0.214 -0.334 C09  WTV 14 
WTV C11  C15 C 0 1 Y N N N N N -20.326 9.101  31.602 2.689  -2.071 1.005  C11  WTV 15 
WTV C12  C16 C 0 1 Y N N N N N -21.575 9.636  31.889 2.613  -3.309 0.394  C12  WTV 16 
WTV C14  C17 C 0 1 Y N N N N N -20.587 11.109 33.513 4.798  -3.848 1.214  C14  WTV 17 
WTV C16  C18 C 0 1 Y N N N N N -19.337 10.570 33.232 4.872  -2.610 1.830  C16  WTV 18 
WTV C19  C19 C 0 1 N N N N N N -19.941 6.344  33.681 4.147  0.136  -0.458 C19  WTV 19 
WTV C23  C20 C 0 1 Y N N N N N -19.127 7.579  36.525 7.620  1.312  -0.381 C23  WTV 20 
WTV C25  C21 C 0 1 Y N N N N N -20.091 9.696  37.106 9.248  2.264  1.094  C25  WTV 21 
WTV C27  C22 C 0 1 Y N N N N N -17.803 9.220  37.674 9.007  3.113  -1.132 C27  WTV 22 
WTV C29  C23 C 0 1 N N N N N N -21.958 4.537  27.881 -3.094 0.305  -0.493 C29  WTV 23 
WTV C32  C24 C 0 1 N N R N N N -20.691 4.032  25.754 -5.402 0.404  0.284  C32  WTV 24 
WTV C33  C25 C 0 1 N N N N N N -19.194 4.001  26.078 -6.259 1.470  0.968  C33  WTV 25 
WTV C34  C26 C 0 1 N N R N N N -18.387 4.721  25.000 -5.494 2.056  2.156  C34  WTV 26 
WTV C35  C27 C 0 1 N N N N N N -18.545 6.207  25.014 -6.324 3.177  2.831  C35  WTV 27 
WTV C36  C28 C 0 1 N N N N N N -17.202 6.770  24.768 -5.735 3.155  4.268  C36  WTV 28 
WTV C37  C29 C 0 1 N N N N N N -16.232 5.590  24.723 -5.420 1.657  4.470  C37  WTV 29 
WTV C39  C30 C 0 1 N N N N N N -21.089 3.058  24.678 -6.213 -0.269 -0.826 C39  WTV 30 
WTV C40  C31 C 0 1 N N R N N N -22.444 3.487  24.160 -5.400 -1.417 -1.427 C40  WTV 31 
WTV C41  C32 C 0 1 N N N N N N -23.623 3.851  24.953 -6.182 -2.082 -2.581 C41  WTV 32 
WTV C42  C33 C 0 1 N N N N N N -24.799 3.820  23.989 -6.005 -3.586 -2.270 C42  WTV 33 
WTV C44  C34 C 0 1 N N N N N N -22.884 3.240  22.765 -5.208 -2.517 -0.405 C44  WTV 34 
WTV F15  F1  F 0 1 N N N N N N -20.714 12.103 34.446 5.830  -4.715 1.314  F15  WTV 35 
WTV N06  N1  N 0 1 N N N N N N -22.165 5.073  30.152 -0.684 0.118  -0.708 N06  WTV 36 
WTV N18  N2  N 0 1 N N N N N N -19.611 6.407  32.286 2.928  0.620  -0.145 N18  WTV 37 
WTV N31  N3  N 0 1 N N N N N N -21.331 3.612  26.992 -4.211 1.033  -0.294 N31  WTV 38 
WTV O08  O1  O 0 1 N N N N N N -19.873 5.097  29.797 0.652  1.876  -0.490 O08  WTV 39 
WTV O20  O2  O 0 1 N N N N N N -21.077 6.457  34.048 4.258  -0.991 -0.897 O20  WTV 40 
WTV O21  O3  O 0 1 N N N N N N -18.877 6.177  34.567 5.240  0.902  -0.283 O21  WTV 41 
WTV O30  O4  O 0 1 N N N N N N -21.986 5.692  27.566 -3.099 -0.887 -0.268 O30  WTV 42 
WTV O38  O5  O 0 1 N N N N N N -16.991 4.452  25.248 -5.313 1.058  3.174  O38  WTV 43 
WTV O43  O6  O 0 1 N N N N N N -24.307 3.354  22.706 -5.811 -3.638 -0.826 O43  WTV 44 
WTV O45  O7  O 0 1 N N N N N N -22.154 2.973  21.884 -4.602 -2.402 0.634  O45  WTV 45 
WTV H102 H1  H 0 0 N N N N N N -20.871 8.153  29.719 1.497  -0.484 1.789  H102 WTV 46 
WTV H101 H2  H 0 0 N N N N N N -19.170 7.875  30.222 0.606  -1.659 0.793  H101 WTV 47 
WTV H131 H3  H 0 0 N N N N N N -22.679 11.064 33.051 3.607  -5.164 0.018  H131 WTV 48 
WTV H171 H4  H 0 0 N N N N N N -18.236 9.135  32.080 3.873  -0.759 2.208  H171 WTV 49 
WTV H222 H5  H 0 0 N N N N N N -20.354 5.904  35.954 6.514  0.049  -1.699 H222 WTV 50 
WTV H221 H6  H 0 0 N N N N N N -18.691 5.470  36.477 6.690  -0.579 -0.043 H221 WTV 51 
WTV H241 H7  H 0 0 N N N N N N -21.151 8.129  36.107 7.941  0.659  1.629  H241 WTV 52 
WTV H261 H8  H 0 0 N N N N N N -18.790 11.070 38.108 10.415 3.865  0.290  H261 WTV 53 
WTV H281 H9  H 0 0 N N N N N N -17.083 7.283  37.099 7.519  2.164  -2.339 H281 WTV 54 
WTV H013 H10 H 0 0 N N N N N N -26.360 4.319  30.343 -1.711 3.862  -2.647 H013 WTV 55 
WTV H012 H11 H 0 0 N N N N N N -26.294 2.576  29.913 -3.431 4.303  -2.533 H012 WTV 56 
WTV H011 H12 H 0 0 N N N N N N -26.278 3.077  31.638 -2.619 3.521  -1.155 H011 WTV 57 
WTV H021 H13 H 0 0 N N N N N N -24.076 4.160  31.311 -3.988 1.860  -2.314 H021 WTV 58 
WTV H032 H14 H 0 0 N N N N N N -22.755 2.084  30.958 -2.367 2.631  -4.782 H032 WTV 59 
WTV H033 H15 H 0 0 N N N N N N -24.191 1.782  31.994 -3.563 1.316  -4.696 H033 WTV 60 
WTV H031 H16 H 0 0 N N N N N N -24.207 1.281  30.269 -4.085 3.008  -4.510 H031 WTV 61 
WTV H042 H17 H 0 0 N N N N N N -24.301 3.067  28.448 -2.171 0.248  -2.995 H042 WTV 62 
WTV H041 H18 H 0 0 N N N N N N -24.518 4.787  28.917 -1.004 1.587  -2.882 H041 WTV 63 
WTV H051 H19 H 0 0 N N N N N N -22.048 3.072  29.473 -1.714 1.933  -0.493 H051 WTV 64 
WTV H091 H20 H 0 0 N N N N N N -21.591 6.898  31.838 1.869  -0.838 -1.218 H091 WTV 65 
WTV H121 H21 H 0 0 N N N N N N -22.449 9.268  31.372 1.729  -3.582 -0.162 H121 WTV 66 
WTV H161 H22 H 0 0 N N N N N N -18.464 10.936 33.751 5.752  -2.339 2.394  H161 WTV 67 
WTV H251 H23 H 0 0 N N N N N N -20.934 10.371 37.109 9.734  2.292  2.058  H251 WTV 68 
WTV H271 H24 H 0 0 N N N N N N -16.869 9.523  38.123 9.302  3.806  -1.906 H271 WTV 69 
WTV H321 H25 H 0 0 N N N N N N -20.995 5.053  25.478 -5.098 -0.343 1.016  H321 WTV 70 
WTV H331 H26 H 0 0 N N N N N N -18.860 2.955  26.139 -6.489 2.264  0.257  H331 WTV 71 
WTV H332 H27 H 0 0 N N N N N N -19.025 4.496  27.045 -7.187 1.019  1.321  H332 WTV 72 
WTV H341 H28 H 0 0 N N N N N N -18.679 4.331  24.014 -4.528 2.442  1.830  H341 WTV 73 
WTV H352 H29 H 0 0 N N N N N N -19.241 6.523  24.223 -6.149 4.139  2.350  H352 WTV 74 
WTV H351 H30 H 0 0 N N N N N N -18.924 6.540  25.991 -7.385 2.930  2.837  H351 WTV 75 
WTV H361 H31 H 0 0 N N N N N N -17.187 7.310  23.810 -4.825 3.753  4.324  H361 WTV 76 
WTV H362 H32 H 0 0 N N N N N N -16.925 7.458  25.580 -6.470 3.501  4.994  H362 WTV 77 
WTV H372 H33 H 0 0 N N N N N N -15.909 5.395  23.690 -4.478 1.546  5.008  H372 WTV 78 
WTV H371 H34 H 0 0 N N N N N N -15.351 5.790  25.351 -6.224 1.183  5.033  H371 WTV 79 
WTV H1   H35 H 0 1 N N N N N N -20.351 3.076  23.862 -7.142 -0.659 -0.410 H1   WTV 80 
WTV H391 H36 H 0 0 N N N N N N -21.150 2.042  25.094 -6.440 0.461  -1.603 H391 WTV 81 
WTV H2   H37 H 0 1 N N N N N N -22.139 4.527  23.973 -4.435 -1.054 -1.779 H2   WTV 82 
WTV H411 H38 H 0 0 N N N N N N -23.776 3.126  25.766 -7.234 -1.800 -2.550 H411 WTV 83 
WTV H412 H39 H 0 0 N N N N N N -23.503 4.859  25.377 -5.742 -1.828 -3.545 H412 WTV 84 
WTV H422 H40 H 0 0 N N N N N N -25.573 3.135  24.365 -6.899 -4.141 -2.555 H422 WTV 85 
WTV H421 H41 H 0 0 N N N N N N -25.223 4.829  23.883 -5.131 -3.982 -2.788 H421 WTV 86 
WTV H061 H42 H 0 0 N N N N N N -22.894 5.489  30.696 -0.794 -0.844 -0.656 H061 WTV 87 
WTV H181 H43 H 0 0 N N N N N N -18.672 6.245  31.984 2.840  1.520  0.206  H181 WTV 88 
WTV H311 H44 H 0 0 N N N N N N -21.332 2.640  27.229 -4.227 1.972  -0.535 H311 WTV 89 
# 
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 
WTV C02 C01  SING N N 1  
WTV C03 C02  SING N N 2  
WTV C04 C02  SING N N 3  
WTV C05 C04  SING N N 4  
WTV C07 N06  SING N N 5  
WTV O08 C07  DOUB N N 6  
WTV C09 C07  SING N N 7  
WTV C11 C10  SING N N 8  
WTV C12 C11  DOUB Y N 9  
WTV C13 C12  SING Y N 10 
WTV C14 C13  DOUB Y N 11 
WTV F15 C14  SING N N 12 
WTV C16 C14  SING Y N 13 
WTV C17 C16  DOUB Y N 14 
WTV C10 C09  SING N N 15 
WTV N18 C09  SING N N 16 
WTV C19 N18  SING N N 17 
WTV O20 C19  DOUB N N 18 
WTV O21 C19  SING N N 19 
WTV C22 O21  SING N N 20 
WTV C23 C22  SING N N 21 
WTV C24 C23  DOUB Y N 22 
WTV C25 C24  SING Y N 23 
WTV C26 C25  DOUB Y N 24 
WTV C27 C26  SING Y N 25 
WTV C28 C27  DOUB Y N 26 
WTV N06 C05  SING N N 27 
WTV C29 C05  SING N N 28 
WTV O30 C29  DOUB N N 29 
WTV N31 C29  SING N N 30 
WTV C32 N31  SING N N 31 
WTV C34 C33  SING N N 32 
WTV C35 C34  SING N N 33 
WTV C36 C35  SING N N 34 
WTV C37 C36  SING N N 35 
WTV O38 C37  SING N N 36 
WTV C33 C32  SING N N 37 
WTV C39 C32  SING N N 38 
WTV C40 C39  SING N N 39 
WTV C41 C40  SING N N 40 
WTV C42 C41  SING N N 41 
WTV O43 C42  SING N N 42 
WTV C44 O43  SING N N 43 
WTV O45 C44  DOUB N N 44 
WTV C11 C17  SING Y N 45 
WTV C23 C28  SING Y N 46 
WTV C34 O38  SING N N 47 
WTV C40 C44  SING N N 48 
WTV C10 H102 SING N N 49 
WTV C10 H101 SING N N 50 
WTV C13 H131 SING N N 51 
WTV C17 H171 SING N N 52 
WTV C22 H222 SING N N 53 
WTV C22 H221 SING N N 54 
WTV C24 H241 SING N N 55 
WTV C26 H261 SING N N 56 
WTV C28 H281 SING N N 57 
WTV C01 H013 SING N N 58 
WTV C01 H012 SING N N 59 
WTV C01 H011 SING N N 60 
WTV C02 H021 SING N N 61 
WTV C03 H032 SING N N 62 
WTV C03 H033 SING N N 63 
WTV C03 H031 SING N N 64 
WTV C04 H042 SING N N 65 
WTV C04 H041 SING N N 66 
WTV C05 H051 SING N N 67 
WTV C09 H091 SING N N 68 
WTV C12 H121 SING N N 69 
WTV C16 H161 SING N N 70 
WTV C25 H251 SING N N 71 
WTV C27 H271 SING N N 72 
WTV C32 H321 SING N N 73 
WTV C33 H331 SING N N 74 
WTV C33 H332 SING N N 75 
WTV C34 H341 SING N N 76 
WTV C35 H352 SING N N 77 
WTV C35 H351 SING N N 78 
WTV C36 H361 SING N N 79 
WTV C36 H362 SING N N 80 
WTV C37 H372 SING N N 81 
WTV C37 H371 SING N N 82 
WTV C39 H1   SING N N 83 
WTV C39 H391 SING N N 84 
WTV C40 H2   SING N N 85 
WTV C41 H411 SING N N 86 
WTV C41 H412 SING N N 87 
WTV C42 H422 SING N N 88 
WTV C42 H421 SING N N 89 
WTV N06 H061 SING N N 90 
WTV N18 H181 SING N N 91 
WTV N31 H311 SING N N 92 
# 
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 
WTV SMILES           ACDLabs              12.01 "Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O"                                                                                                                                                                                            
WTV InChI            InChI                1.06  "InChI=1S/C34H44FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,22,25,27-30H,6,9,14-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/t25-,27+,28+,29-,30-/m0/s1" 
WTV InChIKey         InChI                1.06  KTLVPXDSLURVFT-PAVWDGINSA-N                                                                                                                                                                                                                                            
WTV SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O"                                                                                                                                                                      
WTV SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC4=O"                                                                                                                                                                             
WTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O)C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)OCc4ccccc4"                                                                                                                                                                      
WTV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4"                                                                                                                                                                                            
# 
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 
WTV "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide"                                                                                                          
WTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{R})-1-[(3~{R})-2-oxidanylideneoxolan-3-yl]-3-[(2~{R})-oxolan-2-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-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 
WTV "Create component" 2023-10-12 RCSB 
WTV "Initial release"  2024-02-14 RCSB 
# 
