data_A1IO5
# 
_chem_comp.id                                    A1IO5 
_chem_comp.name                                  "(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-(2-trimethylsilylethyl)piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H25 N O4 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        263.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IO5 
_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        9GSW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IO5 O6   O1  O  0 1 N N N N N N -16.375 -30.161 96.919  0.689  2.803  1.175  O6   A1IO5 1  
A1IO5 C6   C1  C  0 1 N N N N N N -16.121 -31.423 97.563  -0.412 2.598  0.287  C6   A1IO5 2  
A1IO5 C5   C2  C  0 1 N N R N N N -14.810 -32.083 97.151  -0.754 1.107  0.235  C5   A1IO5 3  
A1IO5 C8   C3  C  0 1 N N N N N N -15.655 -34.542 97.488  1.637  0.425  0.474  C8   A1IO5 4  
A1IO5 C4   C4  C  0 1 N N R N N N -13.632 -31.160 97.489  -2.031 0.906  -0.585 C4   A1IO5 5  
A1IO5 C2   C5  C  0 1 N N S N N N -12.434 -31.721 95.432  -2.545 -1.094 0.818  C2   A1IO5 6  
A1IO5 O3   O2  O  0 1 N N N N N N -11.253 -30.770 97.324  -3.603 -0.773 -1.333 O3   A1IO5 7  
A1IO5 C3   C6  C  0 1 N N R N N N -12.323 -31.637 96.955  -2.381 -0.585 -0.617 C3   A1IO5 8  
A1IO5 O4   O3  O  0 1 N N N N N N -13.474 -30.957 98.882  -1.821 1.376  -1.918 O4   A1IO5 9  
A1IO5 O2   O4  O  0 1 N N N N N N -11.263 -32.322 94.900  -2.817 -2.497 0.798  O2   A1IO5 10 
A1IO5 C1   C7  C  0 1 N N N N N N -13.591 -32.640 95.072  -1.253 -0.834 1.597  C1   A1IO5 11 
A1IO5 N5   N1  N  0 1 N N N N N N -14.853 -32.182 95.668  -0.962 0.605  1.599  N5   A1IO5 12 
A1IO5 C7   C8  C  0 1 N N N N N N -14.655 -33.456 97.855  0.398  0.342  -0.419 C7   A1IO5 13 
A1IO5 SI14 SI1 SI 0 0 N N N N N N -15.291 -36.185 98.242  2.987  -0.645 -0.236 SI14 A1IO5 14 
A1IO5 C11  C9  C  0 1 N N N N N N -16.752 -37.238 98.097  2.399  -2.411 -0.320 C11  A1IO5 15 
A1IO5 C12  C10 C  0 1 N N N N N N -14.780 -36.136 99.991  3.414  -0.051 -1.949 C12  A1IO5 16 
A1IO5 C13  C11 C  0 1 N N N N N N -13.925 -36.942 97.320  4.496  -0.544 0.851  C13  A1IO5 17 
A1IO5 H1   H1  H  0 1 N N N N N N -17.204 -29.811 97.223  0.961  3.727  1.257  H1   A1IO5 18 
A1IO5 H2   H2  H  0 1 N N N N N N -16.097 -31.257 98.650  -1.277 3.157  0.645  H2   A1IO5 19 
A1IO5 H3   H3  H  0 1 N N N N N N -16.945 -32.108 97.315  -0.144 2.944  -0.711 H3   A1IO5 20 
A1IO5 H4   H4  H  0 1 N N N N N N -16.652 -34.221 97.823  1.981  1.458  0.523  H4   A1IO5 21 
A1IO5 H5   H5  H  0 1 N N N N N N -15.655 -34.656 96.394  1.387  0.078  1.476  H5   A1IO5 22 
A1IO5 H6   H6  H  0 1 N N N N N N -13.843 -30.188 97.020  -2.849 1.462  -0.127 H6   A1IO5 23 
A1IO5 H7   H7  H  0 1 N N N N N N -12.602 -30.719 95.011  -3.371 -0.570 1.298  H7   A1IO5 24 
A1IO5 H8   H8  H  0 1 N N N N N N -11.193 -30.725 98.271  -3.888 -1.695 -1.389 H8   A1IO5 25 
A1IO5 H9   H9  H  0 1 N N N N N N -12.130 -32.648 97.343  -1.580 -1.136 -1.110 H9   A1IO5 26 
A1IO5 H10  H10 H  0 1 N N N N N N -14.294 -30.652 99.253  -2.591 1.279  -2.494 H10  A1IO5 27 
A1IO5 H11  H11 H  0 1 N N N N N N -10.509 -31.780 95.101  -2.932 -2.887 1.675  H11  A1IO5 28 
A1IO5 H12  H12 H  0 1 N N N N N N -13.701 -32.663 93.978  -1.371 -1.183 2.622  H12  A1IO5 29 
A1IO5 H13  H13 H  0 1 N N N N N N -13.370 -33.653 95.440  -0.430 -1.370 1.124  H13  A1IO5 30 
A1IO5 H14  H14 H  0 1 N N N N N N -15.068 -31.279 95.297  -1.693 1.121  2.067  H14  A1IO5 31 
A1IO5 H16  H16 H  0 1 N N N N N N -13.651 -33.837 97.619  0.113  -0.702 -0.550 H16  A1IO5 32 
A1IO5 H17  H17 H  0 1 N N N N N N -14.736 -33.284 98.938  0.620  0.782  -1.392 H17  A1IO5 33 
A1IO5 H18  H18 H  0 1 N N N N N N -17.587 -36.787 98.654  1.516  -2.470 -0.957 H18  A1IO5 34 
A1IO5 H19  H19 H  0 1 N N N N N N -17.029 -37.337 97.037  3.188  -3.037 -0.736 H19  A1IO5 35 
A1IO5 H20  H20 H  0 1 N N N N N N -16.530 -38.232 98.512  2.149  -2.759 0.682  H20  A1IO5 36 
A1IO5 H21  H21 H  0 1 N N N N N N -15.580 -35.683 100.595 3.758  0.982  -1.900 H21  A1IO5 37 
A1IO5 H22  H22 H  0 1 N N N N N N -14.588 -37.159 100.346 4.204  -0.677 -2.365 H22  A1IO5 38 
A1IO5 H23  H23 H  0 1 N N N N N N -13.863 -35.537 100.088 2.531  -0.110 -2.586 H23  A1IO5 39 
A1IO5 H24  H24 H  0 1 N N N N N N -13.690 -37.925 97.753  4.246  -0.892 1.853  H24  A1IO5 40 
A1IO5 H25  H25 H  0 1 N N N N N N -14.218 -37.066 96.267  5.286  -1.171 0.436  H25  A1IO5 41 
A1IO5 H26  H26 H  0 1 N N N N N N -13.038 -36.294 97.380  4.840  0.489  0.900  H26  A1IO5 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 
A1IO5 O2   C2   SING N N 1  
A1IO5 C1   C2   SING N N 2  
A1IO5 C1   N5   SING N N 3  
A1IO5 C2   C3   SING N N 4  
A1IO5 N5   C5   SING N N 5  
A1IO5 O6   C6   SING N N 6  
A1IO5 C3   O3   SING N N 7  
A1IO5 C3   C4   SING N N 8  
A1IO5 C5   C4   SING N N 9  
A1IO5 C5   C6   SING N N 10 
A1IO5 C5   C7   SING N N 11 
A1IO5 C13  SI14 SING N N 12 
A1IO5 C8   C7   SING N N 13 
A1IO5 C8   SI14 SING N N 14 
A1IO5 C4   O4   SING N N 15 
A1IO5 C11  SI14 SING N N 16 
A1IO5 SI14 C12  SING N N 17 
A1IO5 O6   H1   SING N N 18 
A1IO5 C6   H2   SING N N 19 
A1IO5 C6   H3   SING N N 20 
A1IO5 C8   H4   SING N N 21 
A1IO5 C8   H5   SING N N 22 
A1IO5 C4   H6   SING N N 23 
A1IO5 C2   H7   SING N N 24 
A1IO5 O3   H8   SING N N 25 
A1IO5 C3   H9   SING N N 26 
A1IO5 O4   H10  SING N N 27 
A1IO5 O2   H11  SING N N 28 
A1IO5 C1   H12  SING N N 29 
A1IO5 C1   H13  SING N N 30 
A1IO5 N5   H14  SING N N 31 
A1IO5 C7   H16  SING N N 32 
A1IO5 C7   H17  SING N N 33 
A1IO5 C11  H18  SING N N 34 
A1IO5 C11  H19  SING N N 35 
A1IO5 C11  H20  SING N N 36 
A1IO5 C12  H21  SING N N 37 
A1IO5 C12  H22  SING N N 38 
A1IO5 C12  H23  SING N N 39 
A1IO5 C13  H24  SING N N 40 
A1IO5 C13  H25  SING N N 41 
A1IO5 C13  H26  SING N N 42 
# 
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 
A1IO5 InChI            InChI                1.06  "InChI=1S/C11H25NO4Si/c1-17(2,3)5-4-11(7-13)10(16)9(15)8(14)6-12-11/h8-10,12-16H,4-7H2,1-3H3/t8-,9+,10-,11+/m0/s1" 
A1IO5 InChIKey         InChI                1.06  OSJLYAXMCRVPHX-ZRUFSTJUSA-N                                                                                        
A1IO5 SMILES_CANONICAL CACTVS               3.385 "C[Si](C)(C)CC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O"                                                                
A1IO5 SMILES           CACTVS               3.385 "C[Si](C)(C)CC[C]1(CO)NC[CH](O)[CH](O)[CH]1O"                                                                      
A1IO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[Si](C)(C)CC[C@]1([C@H]([C@@H]([C@H](CN1)O)O)O)CO"                                                               
A1IO5 SMILES           "OpenEye OEToolkits" 2.0.7 "C[Si](C)(C)CCC1(C(C(C(CN1)O)O)O)CO"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IO5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-(2-trimethylsilylethyl)piperidine-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IO5 "Create component" 2024-09-20 PDBE 
A1IO5 "Initial release"  2025-09-24 RCSB 
# 
