data_W1E
# 
_chem_comp.id                                    W1E 
_chem_comp.name                                  "2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        232.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W1E 
_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        5SUG 
_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 
W1E C7  C1  C 0 1 N N N 28.123 16.837 39.488 2.346  1.267  -0.289 C7  W1E 1  
W1E C8  C2  C 0 1 N N N 29.375 15.710 37.712 2.691  -1.254 0.636  C8  W1E 2  
W1E C9  C3  C 0 1 N N N 28.090 15.652 37.379 1.457  -0.982 0.312  C9  W1E 3  
W1E O1  O1  O 0 1 N N N 25.235 15.677 36.694 -1.135 -1.005 -0.760 O1  W1E 4  
W1E C1  C4  C 0 1 N N N 23.280 12.055 36.881 -4.921 0.072  0.466  C1  W1E 5  
W1E C5  C5  C 0 1 N N N 26.178 15.369 38.858 -0.108 0.920  0.130  C5  W1E 6  
W1E C6  C6  C 0 1 N N R 27.201 16.361 38.359 1.161  0.279  -0.436 C6  W1E 7  
W1E C4  C7  C 0 1 N N N 25.301 15.011 37.701 -1.291 0.033  -0.162 C4  W1E 8  
W1E C3  C8  C 0 1 N N N 23.679 13.541 36.658 -3.611 -0.506 -0.072 C3  W1E 9  
W1E O3  O2  O 0 1 N N N 30.418 17.723 38.787 4.290  -0.397 -1.166 O3  W1E 10 
W1E C2  C9  C 0 1 N N N 23.098 11.780 38.370 -5.246 1.373  -0.272 C2  W1E 11 
W1E S   S1  S 0 1 N N N 29.776 16.511 39.068 3.708  0.078  0.041  S   W1E 12 
W1E O2  O3  O 0 1 N N N 30.353 15.668 40.023 4.498  0.480  1.151  O2  W1E 13 
W1E O   O4  O 0 1 N N N 24.527 13.899 37.726 -2.518 0.397  0.243  O   W1E 14 
W1E C   C10 C 0 1 N N N 24.347 11.127 36.317 -6.052 -0.935 0.245  C   W1E 15 
W1E H1  H1  H 0 1 N N N 27.990 17.919 39.638 2.517  1.821  -1.212 H1  W1E 16 
W1E H2  H2  H 0 1 N N N 27.870 16.304 40.417 2.197  1.943  0.553  H2  W1E 17 
W1E H3  H3  H 0 1 N N N 30.130 15.239 37.100 3.033  -2.129 1.168  H3  W1E 18 
W1E H4  H4  H 0 1 N N N 27.724 15.148 36.497 0.659  -1.658 0.581  H4  W1E 19 
W1E H5  H5  H 0 1 N N N 22.329 11.865 36.363 -4.819 0.275  1.532  H5  W1E 20 
W1E H6  H6  H 0 1 N N N 25.576 15.821 39.660 -0.004 1.044  1.207  H6  W1E 21 
W1E H7  H7  H 0 1 N N N 26.682 14.469 39.240 -0.261 1.894  -0.335 H7  W1E 22 
W1E H8  H8  H 0 1 N N N 26.706 17.221 37.884 1.010  0.048  -1.490 H8  W1E 23 
W1E H9  H9  H 0 1 N N N 24.209 13.651 35.700 -3.425 -1.476 0.390  H9  W1E 24 
W1E H10 H10 H 0 1 N N N 22.782 14.178 36.656 -3.683 -0.626 -1.153 H10 W1E 25 
W1E H11 H11 H 0 1 N N N 22.327 12.451 38.776 -6.179 1.785  0.111  H11 W1E 26 
W1E H12 H12 H 0 1 N N N 22.787 10.735 38.514 -4.440 2.090  -0.114 H12 W1E 27 
W1E H13 H13 H 0 1 N N N 24.049 11.955 38.894 -5.348 1.170  -1.338 H13 W1E 28 
W1E H14 H14 H 0 1 N N N 24.049 10.081 36.483 -6.154 -1.138 -0.821 H14 W1E 29 
W1E H15 H15 H 0 1 N N N 24.458 11.309 35.238 -5.821 -1.862 0.771  H15 W1E 30 
W1E H16 H16 H 0 1 N N N 25.305 11.320 36.822 -6.985 -0.523 0.628  H16 W1E 31 
# 
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 
W1E C  C1  SING N N 1  
W1E C3 C1  SING N N 2  
W1E C3 O   SING N N 3  
W1E O1 C4  DOUB N N 4  
W1E C1 C2  SING N N 5  
W1E C9 C8  DOUB N N 6  
W1E C9 C6  SING N N 7  
W1E C4 O   SING N N 8  
W1E C4 C5  SING N N 9  
W1E C8 S   SING N N 10 
W1E C6 C5  SING N N 11 
W1E C6 C7  SING N N 12 
W1E O3 S   DOUB N N 13 
W1E S  C7  SING N N 14 
W1E S  O2  DOUB N N 15 
W1E C7 H1  SING N N 16 
W1E C7 H2  SING N N 17 
W1E C8 H3  SING N N 18 
W1E C9 H4  SING N N 19 
W1E C1 H5  SING N N 20 
W1E C5 H6  SING N N 21 
W1E C5 H7  SING N N 22 
W1E C6 H8  SING N N 23 
W1E C3 H9  SING N N 24 
W1E C3 H10 SING N N 25 
W1E C2 H11 SING N N 26 
W1E C2 H12 SING N N 27 
W1E C2 H13 SING N N 28 
W1E C  H14 SING N N 29 
W1E C  H15 SING N N 30 
W1E C  H16 SING N N 31 
# 
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 
W1E SMILES           ACDLabs              12.01 "O=S1(=O)C=CC(CC(=O)OCC(C)C)C1"                                                             
W1E InChI            InChI                1.06  "InChI=1S/C10H16O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m0/s1" 
W1E InChIKey         InChI                1.06  RZUKZKGHEDZMNQ-VIFPVBQESA-N                                                                 
W1E SMILES_CANONICAL CACTVS               3.385 "CC(C)COC(=O)C[C@H]1C[S](=O)(=O)C=C1"                                                       
W1E SMILES           CACTVS               3.385 "CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1"                                                        
W1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)COC(=O)C[C@H]1CS(=O)(=O)C=C1"                                                         
W1E SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)COC(=O)CC1CS(=O)(=O)C=C1"                                                             
# 
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 
W1E "SYSTEMATIC NAME" ACDLabs              12.01 "2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate"      
W1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methylpropyl 2-[(3~{R})-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]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 
W1E "Create component" 2022-09-02 RCSB 
W1E "Initial release"  2022-11-02 RCSB 
# 
