data_W3O
# 
_chem_comp.id                                    W3O 
_chem_comp.name                                  "1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H27 N2 O2 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2023-09-22 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        295.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3O 
_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        8UAS 
_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 
W3O C10  C1  C  0 1 N N N N N N -30.254 26.735 126.677 -0.202 0.501  -0.058 C10  W3O 1  
W3O C11  C2  C  0 1 N N N N N N -29.724 25.298 126.850 -1.266 1.014  -1.030 C11  W3O 2  
W3O C13  C3  C  0 1 Y N N N N N -27.880 25.655 125.305 -2.990 2.037  0.292  C13  W3O 3  
W3O C14  C4  C  0 1 Y N N N N N -27.085 25.264 124.227 -4.224 2.051  0.916  C14  W3O 4  
W3O C15  C5  C  0 1 Y N N N N N -27.346 24.054 123.571 -5.038 0.935  0.832  C15  W3O 5  
W3O C16  C6  C  0 1 Y N N N N N -28.420 23.274 124.038 -4.575 -0.172 0.112  C16  W3O 6  
W3O C17  C7  C  0 1 N N N N N N -28.770 21.903 123.350 -5.404 -1.390 -0.010 C17  W3O 7  
W3O C20  C8  C  0 1 Y N N N N N -29.177 23.715 125.116 -3.317 -0.106 -0.489 C20  W3O 8  
W3O C01  C9  C  0 1 N N N N N N -33.072 28.530 123.083 4.817  0.309  2.076  C01  W3O 9  
W3O C02  C10 C  0 1 N N N N N N -33.069 27.090 122.532 4.862  -0.593 0.841  C02  W3O 10 
W3O C03  C11 C  0 1 N N N N N N -34.142 26.260 123.238 6.279  -0.600 0.265  C03  W3O 11 
W3O C04  C12 C  0 1 N N N N N N -33.355 27.121 121.001 4.464  -2.017 1.235  C04  W3O 12 
W3O C06  C13 C  0 1 N N N N N N -30.148 26.705 121.368 4.158  1.785  -0.921 C06  W3O 13 
W3O C07  C14 C  0 1 N N N N N N -31.561 24.386 122.952 3.728  -1.047 -1.945 C07  W3O 14 
W3O C09  C15 C  0 1 N N N N N N -31.336 26.811 125.553 1.169  0.538  -0.736 C09  W3O 15 
W3O N12  N1  N  1 1 Y N N N N N -28.894 24.882 125.714 -2.579 0.979  -0.380 N12  W3O 16 
W3O N18  N2  N  0 1 N N N N N N -27.731 21.134 122.667 -6.617 -1.441 0.575  N18  W3O 17 
W3O O08  O1  O  0 1 N N N N N N -30.670 26.854 124.294 2.163  0.059  0.172  O08  W3O 18 
W3O O19  O2  O  0 1 N N N N N N -29.883 21.498 123.387 -4.991 -2.346 -0.638 O19  W3O 19 
W3O SI05 SI1 SI 0 0 N N N N N N -31.333 26.274 122.836 3.674  0.051  -0.442 SI05 W3O 20 
W3O H101 H1  H  0 0 N N N N N N -29.416 27.396 126.412 -0.186 1.133  0.830  H101 W3O 21 
W3O H102 H2  H  0 0 N N N N N N -30.699 27.069 127.626 -0.437 -0.524 0.231  H102 W3O 22 
W3O H111 H3  H  0 0 N N N N N N -30.579 24.611 126.936 -1.031 2.039  -1.318 H111 W3O 23 
W3O H112 H4  H  0 0 N N N N N N -29.120 25.249 127.768 -1.283 0.382  -1.917 H112 W3O 24 
W3O H131 H5  H  0 0 N N N N N N -27.676 26.586 125.812 -2.355 2.908  0.352  H131 W3O 25 
W3O H141 H6  H  0 0 N N N N N N -26.270 25.893 123.899 -4.549 2.924  1.464  H141 W3O 26 
W3O H151 H7  H  0 0 N N N N N N -26.743 23.731 122.735 -6.007 0.919  1.311  H151 W3O 27 
W3O H201 H8  H  0 0 N N N N N N -29.999 23.114 125.475 -2.946 -0.953 -1.047 H201 W3O 28 
W3O H012 H9  H  0 0 N N N N N N -32.870 28.510 124.164 3.807  0.314  2.486  H012 W3O 29 
W3O H011 H10 H  0 0 N N N N N N -32.293 29.118 122.576 5.512  -0.068 2.826  H011 W3O 30 
W3O H013 H11 H  0 0 N N N N N N -34.055 28.990 122.902 5.101  1.323  1.795  H013 W3O 31 
W3O H031 H12 H  0 0 N N N N N N -33.938 26.239 124.319 6.562  0.414  -0.016 H031 W3O 32 
W3O H032 H13 H  0 0 N N N N N N -35.130 26.710 123.060 6.974  -0.977 1.015  H032 W3O 33 
W3O H033 H14 H  0 0 N N N N N N -34.130 25.233 122.843 6.311  -1.243 -0.615 H033 W3O 34 
W3O H043 H15 H  0 0 N N N N N N -34.337 27.582 120.820 4.496  -2.660 0.355  H043 W3O 35 
W3O H042 H16 H  0 0 N N N N N N -32.575 27.709 120.494 5.159  -2.394 1.985  H042 W3O 36 
W3O H041 H17 H  0 0 N N N N N N -33.354 26.094 120.607 3.454  -2.012 1.645  H041 W3O 37 
W3O H061 H18 H  0 0 N N N N N N -29.165 26.242 121.541 5.168  1.780  -1.332 H061 W3O 38 
W3O H062 H19 H  0 0 N N N N N N -30.573 26.321 120.429 3.463  2.162  -1.672 H062 W3O 39 
W3O H063 H20 H  0 0 N N N N N N -30.032 27.797 121.299 4.126  2.428  -0.041 H063 W3O 40 
W3O H071 H21 H  0 0 N N N N N N -32.235 24.148 123.788 3.444  -2.062 -1.665 H071 W3O 41 
W3O H072 H22 H  0 0 N N N N N N -31.995 24.011 122.013 3.033  -0.670 -2.696 H072 W3O 42 
W3O H073 H23 H  0 0 N N N N N N -30.585 23.909 123.121 4.738  -1.052 -2.356 H073 W3O 43 
W3O H092 H24 H  0 0 N N N N N N -31.945 27.718 125.683 1.152  -0.095 -1.623 H092 W3O 44 
W3O H091 H25 H  0 0 N N N N N N -31.985 25.924 125.601 1.404  1.562  -1.024 H091 W3O 45 
W3O H182 H26 H  0 0 N N N N N N -27.959 20.264 122.230 -7.161 -2.240 0.495  H182 W3O 46 
W3O H181 H27 H  0 0 N N N N N N -26.792 21.478 122.637 -6.946 -0.679 1.076  H181 W3O 47 
# 
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 
W3O C04  C02  SING N N 1  
W3O C06  SI05 SING N N 2  
W3O C02  SI05 SING N N 3  
W3O C02  C01  SING N N 4  
W3O C02  C03  SING N N 5  
W3O N18  C17  SING N N 6  
W3O SI05 C07  SING N N 7  
W3O SI05 O08  SING N N 8  
W3O C17  O19  DOUB N N 9  
W3O C17  C16  SING N N 10 
W3O C15  C16  DOUB Y N 11 
W3O C15  C14  SING Y N 12 
W3O C16  C20  SING Y N 13 
W3O C14  C13  DOUB Y N 14 
W3O O08  C09  SING N N 15 
W3O C20  N12  DOUB Y N 16 
W3O C13  N12  SING Y N 17 
W3O C09  C10  SING N N 18 
W3O N12  C11  SING N N 19 
W3O C10  C11  SING N N 20 
W3O C10  H101 SING N N 21 
W3O C10  H102 SING N N 22 
W3O C11  H111 SING N N 23 
W3O C11  H112 SING N N 24 
W3O C13  H131 SING N N 25 
W3O C14  H141 SING N N 26 
W3O C15  H151 SING N N 27 
W3O C20  H201 SING N N 28 
W3O C01  H012 SING N N 29 
W3O C01  H011 SING N N 30 
W3O C01  H013 SING N N 31 
W3O C03  H031 SING N N 32 
W3O C03  H032 SING N N 33 
W3O C03  H033 SING N N 34 
W3O C04  H043 SING N N 35 
W3O C04  H042 SING N N 36 
W3O C04  H041 SING N N 37 
W3O C06  H061 SING N N 38 
W3O C06  H062 SING N N 39 
W3O C06  H063 SING N N 40 
W3O C07  H071 SING N N 41 
W3O C07  H072 SING N N 42 
W3O C07  H073 SING N N 43 
W3O C09  H092 SING N N 44 
W3O C09  H091 SING N N 45 
W3O N18  H182 SING N N 46 
W3O N18  H181 SING N N 47 
# 
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 
W3O SMILES           ACDLabs              12.01 "O=C(N)c1ccc[n+](CCCO[Si](C)(C)C(C)(C)C)c1"                                                                              
W3O InChI            InChI                1.06  "InChI=1S/C15H26N2O2Si/c1-15(2,3)20(4,5)19-11-7-10-17-9-6-8-13(12-17)14(16)18/h6,8-9,12H,7,10-11H2,1-5H3,(H-,16,18)/p+1" 
W3O InChIKey         InChI                1.06  IGAWBMMYKICDLH-UHFFFAOYSA-O                                                                                              
W3O SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(N)=O"                                                                              
W3O SMILES           CACTVS               3.385 "CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(N)=O"                                                                              
W3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(=O)N"                                                                              
W3O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(=O)N"                                                                              
# 
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 
W3O "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3-{[tert-butyl(dimethyl)silyl]oxy}propyl)-3-carbamoylpyridin-1-ium"    
W3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridin-1-ium-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W3O "Create component" 2023-09-22 RCSB 
W3O "Initial release"  2024-07-03 RCSB 
# 
