data_WVY
# 
_chem_comp.id                                    WVY 
_chem_comp.name                                  "[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-11-17 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        313.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WVY 
_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        5S6C 
_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 
WVY C13  C1  C 0 1 Y N N -44.711 -35.276 -2.891 7.295  -0.253 1.330  C13  WVY 1  
WVY C17  C2  C 0 1 N N S -49.261 -28.887 5.389  -4.519 0.670  -0.203 C17  WVY 2  
WVY C20  C3  C 0 1 N N N -50.109 -29.015 8.116  -7.098 -0.194 1.017  C20  WVY 3  
WVY C22  C4  C 0 1 N N N -50.746 -29.265 5.672  -4.938 -0.761 -0.030 C22  WVY 4  
WVY C02  C5  C 0 1 N N N -47.240 -29.247 2.566  -0.894 0.092  -0.512 C02  WVY 5  
WVY C03  C6  C 0 1 N N N -45.803 -29.566 2.188  0.031  -0.671 -1.425 C03  WVY 6  
WVY C04  C7  C 0 1 Y N N -45.685 -30.809 1.322  1.456  -0.476 -0.974 C04  WVY 7  
WVY C05  C8  C 0 1 Y N N -44.567 -30.971 0.540  2.015  -1.348 -0.058 C05  WVY 8  
WVY C06  C9  C 0 1 Y N N -44.447 -32.072 -0.270 3.320  -1.172 0.358  C06  WVY 9  
WVY C07  C10 C 0 1 Y N N -45.434 -33.042 -0.238 4.071  -0.118 -0.145 C07  WVY 10 
WVY C08  C11 C 0 1 Y N N -46.560 -32.885 0.513  3.507  0.757  -1.064 C08  WVY 11 
WVY C09  C12 C 0 1 Y N N -46.679 -31.758 1.305  2.203  0.572  -1.480 C09  WVY 12 
WVY C11  C13 C 0 1 Y N N -45.993 -35.296 -1.073 6.233  1.045  -0.133 C11  WVY 13 
WVY C12  C14 C 0 1 Y N N -45.613 -36.031 -2.168 7.414  0.870  0.505  C12  WVY 14 
WVY C16  C15 C 0 1 N N N -48.907 -29.660 4.133  -3.050 0.822  0.195  C16  WVY 15 
WVY C18  C16 C 0 1 N N N -48.285 -29.053 6.442  -5.381 1.576  0.681  C18  WVY 16 
WVY C19  C17 C 0 1 N N N -48.777 -29.521 7.722  -6.853 1.209  0.460  C19  WVY 17 
WVY N10  N1  N 0 1 Y N N -45.329 -34.173 -1.112 5.396  0.064  0.275  N10  WVY 18 
WVY N14  N2  N 0 1 Y N N -44.544 -34.123 -2.242 6.087  -0.737 1.194  N14  WVY 19 
WVY N21  N3  N 0 1 N N N -51.209 -29.315 7.106  -6.106 -1.128 0.500  N21  WVY 20 
WVY O01  O1  O 0 1 N N N -48.021 -28.856 1.763  -0.443 0.728  0.410  O01  WVY 21 
WVY O15  O2  O 0 1 N N N -47.586 -29.433 3.895  -2.219 0.064  -0.724 O15  WVY 22 
WVY O23  O3  O 0 1 N N N -51.466 -29.463 4.782  -4.174 -1.631 -0.391 O23  WVY 23 
WVY H131 H1  H 0 0 N N N -44.229 -35.566 -3.813 8.069  -0.655 1.967  H131 WVY 24 
WVY H171 H2  H 0 0 N N N -49.266 -27.823 5.110  -4.642 0.960  -1.246 H171 WVY 25 
WVY H202 H3  H 0 0 N N N -50.042 -27.924 8.240  -7.034 -0.166 2.105  H202 WVY 26 
WVY H201 H4  H 0 0 N N N -50.385 -29.477 9.075  -8.092 -0.530 0.723  H201 WVY 27 
WVY H032 H5  H 0 0 N N N -45.224 -29.723 3.110  -0.218 -1.731 -1.392 H032 WVY 28 
WVY H031 H6  H 0 0 N N N -45.387 -28.711 1.635  -0.080 -0.303 -2.445 H031 WVY 29 
WVY H051 H7  H 0 0 N N N -43.781 -30.230 0.563  1.430  -2.168 0.333  H051 WVY 30 
WVY H061 H8  H 0 0 N N N -43.594 -32.180 -0.924 3.757  -1.853 1.073  H061 WVY 31 
WVY H081 H9  H 0 0 N N N -47.345 -33.627 0.490  4.088  1.577  -1.457 H081 WVY 32 
WVY H091 H10 H 0 0 N N N -47.560 -31.622 1.915  1.763  1.251  -2.196 H091 WVY 33 
WVY H111 H11 H 0 0 N N N -46.708 -35.592 -0.320 6.001  1.827  -0.841 H111 WVY 34 
WVY H121 H12 H 0 0 N N N -45.958 -37.023 -2.419 8.292  1.489  0.396  H121 WVY 35 
WVY H161 H13 H 0 0 N N N -49.512 -29.305 3.286  -2.769 1.874  0.155  H161 WVY 36 
WVY H162 H14 H 0 0 N N N -49.086 -30.735 4.286  -2.907 0.446  1.208  H162 WVY 37 
WVY H182 H15 H 0 0 N N N -47.535 -29.776 6.089  -5.118 1.424  1.728  H182 WVY 38 
WVY H181 H16 H 0 0 N N N -47.804 -28.077 6.607  -5.217 2.618  0.408  H181 WVY 39 
WVY H192 H17 H 0 0 N N N -48.829 -30.619 7.684  -7.078 1.224  -0.607 H192 WVY 40 
WVY H191 H18 H 0 0 N N N -48.056 -29.215 8.494  -7.490 1.925  0.979  H191 WVY 41 
WVY H211 H19 H 0 0 N N N -52.150 -29.525 7.369  -6.308 -2.076 0.543  H211 WVY 42 
# 
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 
WVY C13 N14  DOUB Y N 1  
WVY C13 C12  SING Y N 2  
WVY N14 N10  SING Y N 3  
WVY C12 C11  DOUB Y N 4  
WVY N10 C11  SING Y N 5  
WVY N10 C07  SING N N 6  
WVY C06 C07  DOUB Y N 7  
WVY C06 C05  SING Y N 8  
WVY C07 C08  SING Y N 9  
WVY C08 C09  DOUB Y N 10 
WVY C05 C04  DOUB Y N 11 
WVY C09 C04  SING Y N 12 
WVY C04 C03  SING N N 13 
WVY O01 C02  DOUB N N 14 
WVY C03 C02  SING N N 15 
WVY C02 O15  SING N N 16 
WVY O15 C16  SING N N 17 
WVY C16 C17  SING N N 18 
WVY O23 C22  DOUB N N 19 
WVY C17 C22  SING N N 20 
WVY C17 C18  SING N N 21 
WVY C22 N21  SING N N 22 
WVY C18 C19  SING N N 23 
WVY N21 C20  SING N N 24 
WVY C19 C20  SING N N 25 
WVY C13 H131 SING N N 26 
WVY C17 H171 SING N N 27 
WVY C20 H202 SING N N 28 
WVY C20 H201 SING N N 29 
WVY C03 H032 SING N N 30 
WVY C03 H031 SING N N 31 
WVY C05 H051 SING N N 32 
WVY C06 H061 SING N N 33 
WVY C08 H081 SING N N 34 
WVY C09 H091 SING N N 35 
WVY C11 H111 SING N N 36 
WVY C12 H121 SING N N 37 
WVY C16 H161 SING N N 38 
WVY C16 H162 SING N N 39 
WVY C18 H182 SING N N 40 
WVY C18 H181 SING N N 41 
WVY C19 H192 SING N N 42 
WVY C19 H191 SING N N 43 
WVY N21 H211 SING N N 44 
# 
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 
WVY SMILES           ACDLabs              12.01 "c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc2)cc3"                                                                                                      
WVY InChI            InChI                1.03  "InChI=1S/C17H19N3O3/c21-16(23-12-14-3-1-8-18-17(14)22)11-13-4-6-15(7-5-13)20-10-2-9-19-20/h2,4-7,9-10,14H,1,3,8,11-12H2,(H,18,22)/t14-/m0/s1" 
WVY InChIKey         InChI                1.03  BBSKBVDQKLCENN-AWEZNQCLSA-N                                                                                                                    
WVY SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCNC3=O"                                                                                                     
WVY SMILES           CACTVS               3.385 "O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCCNC3=O"                                                                                                       
WVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3=O"                                                                                                   
WVY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCNC3=O"                                                                                                        
# 
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 
WVY "SYSTEMATIC NAME" ACDLabs              12.01 "[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate"             
WVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{S})-2-oxidanylidenepiperidin-3-yl]methyl 2-(4-pyrazol-1-ylphenyl)ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WVY "Create component" 2020-11-17 RCSB 
WVY "Initial release"  2022-07-13 RCSB 
# 
