data_A1IO6
# 
_chem_comp.id                                    A1IO6 
_chem_comp.name                                  "(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-(2-phenylethyl)piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N O4" 
_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                        267.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IO6 
_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        9GSV 
_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 
A1IO6 C1  C1  C 0 1 N N N N N N -13.653 -32.871 94.494 -1.465 -0.879 1.570  C1  A1IO6 1  
A1IO6 C2  C2  C 0 1 N N S N N N -12.490 -31.956 94.875 -2.625 -1.353 0.692  C2  A1IO6 2  
A1IO6 C3  C3  C 0 1 N N R N N N -12.360 -31.836 96.371 -2.408 -0.862 -0.742 C3  A1IO6 3  
A1IO6 C4  C4  C 0 1 N N R N N N -13.707 -31.369 96.918 -2.289 0.664  -0.738 C4  A1IO6 4  
A1IO6 C5  C5  C 0 1 N N R N N N -14.862 -32.262 96.545 -1.138 1.079  0.181  C5  A1IO6 5  
A1IO6 C6  C6  C 0 1 N N N N N N -16.200 -31.679 96.988 -1.029 2.605  0.204  C6  A1IO6 6  
A1IO6 C7  C7  C 0 1 N N N N N N -14.672 -33.641 97.237 0.171  0.482  -0.339 C7  A1IO6 7  
A1IO6 C8  C8  C 0 1 N N N N N N -15.680 -34.667 96.765 1.296  0.776  0.655  C8  A1IO6 8  
A1IO6 C9  C9  C 0 1 Y N N N N N -15.400 -36.069 97.366 2.553  0.073  0.213  C9  A1IO6 9  
A1IO6 C10 C10 C 0 1 Y N N N N N -16.007 -37.192 96.779 2.814  -1.214 0.646  C10 A1IO6 10 
A1IO6 C11 C11 C 0 1 Y N N N N N -15.779 -38.479 97.275 3.967  -1.859 0.240  C11 A1IO6 11 
A1IO6 O2  O1  O 0 1 N N N N N N -11.296 -32.466 94.264 -2.681 -2.781 0.704  O2  A1IO6 12 
A1IO6 N5  N1  N 0 1 N N N N N N -14.923 -32.376 95.068 -1.395 0.587  1.541  N5  A1IO6 13 
A1IO6 O3  O2  O 0 1 N N N N N N -11.360 -30.875 96.756 -3.516 -1.253 -1.554 O3  A1IO6 14 
A1IO6 O4  O3  O 0 1 N N N N N N -13.624 -31.210 98.328 -2.030 1.126  -2.065 O4  A1IO6 15 
A1IO6 O6  O4  O 0 1 N N N N N N -16.437 -30.397 96.406 -0.058 2.999  1.176  O6  A1IO6 16 
A1IO6 C14 C12 C 0 1 Y N N N N N -14.625 -36.260 98.497 3.444  0.713  -0.629 C14 A1IO6 17 
A1IO6 C13 C13 C 0 1 Y N N N N N -14.354 -37.556 98.984 4.597  0.068  -1.034 C13 A1IO6 18 
A1IO6 C12 C14 C 0 1 Y N N N N N -14.939 -38.658 98.380 4.860  -1.217 -0.598 C12 A1IO6 19 
A1IO6 H1  H1  H 0 1 N N N N N N -13.742 -32.904 93.398 -1.625 -1.215 2.595  H1  A1IO6 20 
A1IO6 H2  H2  H 0 1 N N N N N N -13.455 -33.883 94.876 -0.531 -1.296 1.193  H2  A1IO6 21 
A1IO6 H3  H3  H 0 1 N N N N N N -12.701 -30.956 94.469 -3.562 -0.948 1.077  H3  A1IO6 22 
A1IO6 H4  H4  H 0 1 N N N N N N -12.123 -32.823 96.796 -1.492 -1.299 -1.141 H4  A1IO6 23 
A1IO6 H5  H5  H 0 1 N N N N N N -13.906 -30.382 96.474 -3.220 1.101  -0.377 H5  A1IO6 24 
A1IO6 H6  H6  H 0 1 N N N N N N -16.200 -31.578 98.083 -0.724 2.963  -0.780 H6  A1IO6 25 
A1IO6 H7  H7  H 0 1 N N N N N N -17.005 -32.363 96.683 -1.997 3.035  0.463  H7  A1IO6 26 
A1IO6 H8  H8  H 0 1 N N N N N N -13.660 -34.011 97.015 0.058  -0.596 -0.452 H8  A1IO6 27 
A1IO6 H9  H9  H 0 1 N N N N N N -14.784 -33.510 98.323 0.414  0.926  -1.304 H9  A1IO6 28 
A1IO6 H10 H10 H 0 1 N N N N N N -16.686 -34.344 97.070 1.475  1.851  0.694  H10 A1IO6 29 
A1IO6 H11 H11 H 0 1 N N N N N N -15.633 -34.734 95.668 1.009  0.420  1.645  H11 A1IO6 30 
A1IO6 H12 H12 H 0 1 N N N N N N -16.661 -37.059 95.930 2.116  -1.715 1.300  H12 A1IO6 31 
A1IO6 H13 H13 H 0 1 N N N N N N -16.249 -39.332 96.807 4.171  -2.864 0.578  H13 A1IO6 32 
A1IO6 H14 H14 H 0 1 N N N N N N -10.561 -31.908 94.490 -2.815 -3.162 1.583  H14 A1IO6 33 
A1IO6 H15 H15 H 0 1 N N N N N N -15.121 -31.474 94.683 -2.234 0.997  1.922  H15 A1IO6 34 
A1IO6 H17 H17 H 0 1 N N N N N N -11.311 -30.831 97.704 -3.654 -2.209 -1.598 H17 A1IO6 35 
A1IO6 H18 H18 H 0 1 N N N N N N -14.464 -30.920 98.664 -2.718 0.895  -2.704 H18 A1IO6 36 
A1IO6 H19 H19 H 0 1 N N N N N N -17.276 -30.064 96.702 0.064  3.956  1.245  H19 A1IO6 37 
A1IO6 H20 H20 H 0 1 N N N N N N -14.221 -35.403 99.015 3.238  1.717  -0.970 H20 A1IO6 38 
A1IO6 H21 H21 H 0 1 N N N N N N -13.692 -37.689 99.826 5.292  0.567  -1.692 H21 A1IO6 39 
A1IO6 H22 H22 H 0 1 N N N N N N -14.747 -39.650 98.760 5.761  -1.721 -0.914 H22 A1IO6 40 
# 
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 
A1IO6 O2  C2  SING N N 1  
A1IO6 C1  C2  SING N N 2  
A1IO6 C1  N5  SING N N 3  
A1IO6 C2  C3  SING N N 4  
A1IO6 N5  C5  SING N N 5  
A1IO6 C3  O3  SING N N 6  
A1IO6 C3  C4  SING N N 7  
A1IO6 O6  C6  SING N N 8  
A1IO6 C5  C4  SING N N 9  
A1IO6 C5  C6  SING N N 10 
A1IO6 C5  C7  SING N N 11 
A1IO6 C8  C7  SING N N 12 
A1IO6 C8  C9  SING N N 13 
A1IO6 C10 C11 DOUB Y N 14 
A1IO6 C10 C9  SING Y N 15 
A1IO6 C4  O4  SING N N 16 
A1IO6 C11 C12 SING Y N 17 
A1IO6 C9  C14 DOUB Y N 18 
A1IO6 C12 C13 DOUB Y N 19 
A1IO6 C14 C13 SING Y N 20 
A1IO6 C1  H1  SING N N 21 
A1IO6 C1  H2  SING N N 22 
A1IO6 C2  H3  SING N N 23 
A1IO6 C3  H4  SING N N 24 
A1IO6 C4  H5  SING N N 25 
A1IO6 C6  H6  SING N N 26 
A1IO6 C6  H7  SING N N 27 
A1IO6 C7  H8  SING N N 28 
A1IO6 C7  H9  SING N N 29 
A1IO6 C8  H10 SING N N 30 
A1IO6 C8  H11 SING N N 31 
A1IO6 C10 H12 SING N N 32 
A1IO6 C11 H13 SING N N 33 
A1IO6 O2  H14 SING N N 34 
A1IO6 N5  H15 SING N N 35 
A1IO6 O3  H17 SING N N 36 
A1IO6 O4  H18 SING N N 37 
A1IO6 O6  H19 SING N N 38 
A1IO6 C14 H20 SING N N 39 
A1IO6 C13 H21 SING N N 40 
A1IO6 C12 H22 SING N N 41 
# 
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 
A1IO6 InChI            InChI                1.06  "InChI=1S/C14H21NO4/c16-9-14(7-6-10-4-2-1-3-5-10)13(19)12(18)11(17)8-15-14/h1-5,11-13,15-19H,6-9H2/t11-,12+,13-,14+/m0/s1" 
A1IO6 InChIKey         InChI                1.06  UJNGRUVYUAYPHC-RFQIPJPRSA-N                                                                                                
A1IO6 SMILES_CANONICAL CACTVS               3.385 "OC[C@@]1(CCc2ccccc2)NC[C@H](O)[C@@H](O)[C@@H]1O"                                                                          
A1IO6 SMILES           CACTVS               3.385 "OC[C]1(CCc2ccccc2)NC[CH](O)[CH](O)[CH]1O"                                                                                 
A1IO6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC[C@]2([C@H]([C@@H]([C@H](CN2)O)O)O)CO"                                                                        
A1IO6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC2(C(C(C(CN2)O)O)O)CO"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IO6 
_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-phenylethyl)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 
A1IO6 "Create component" 2024-09-20 PDBE 
A1IO6 "Initial release"  2025-09-24 RCSB 
# 
