data_A1IO8
# 
_chem_comp.id                                    A1IO8 
_chem_comp.name                                  "(2~{R},3~{R},4~{R},5~{S})-2-(2-cyclohexylethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H27 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                    2025-09-26 
_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                        273.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IO8 
_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        9GTD 
_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 
A1IO8 O2  O1  O 0 1 N N N N N N -11.314 -32.295 95.086 -2.486 2.793  -1.029 O2  A1IO8 1  
A1IO8 O3  O2  O 0 1 N N N N N N -11.390 -30.672 97.572 -3.724 1.447  1.160  O3  A1IO8 2  
A1IO8 C1  C1  C 0 1 N N N N N N -13.653 -32.531 95.166 -1.280 0.781  -1.614 C1  A1IO8 3  
A1IO8 C2  C2  C 0 1 N N S N N N -12.479 -31.688 95.608 -2.521 1.367  -0.937 C2  A1IO8 4  
A1IO8 C3  C3  C 0 1 N N R N N N -12.406 -31.580 97.160 -2.539 0.950  0.536  C3  A1IO8 5  
A1IO8 O4  O3  O 0 1 N N N N N N -13.583 -30.942 99.164 -2.475 -0.975 1.998  O4  A1IO8 6  
A1IO8 O6  O4  O 0 1 N N N N N N -16.354 -30.152 97.270 -0.186 -3.138 -0.827 O6  A1IO8 7  
A1IO8 C4  C4  C 0 1 N N R N N N -13.713 -31.059 97.751 -2.516 -0.578 0.626  C4  A1IO8 8  
A1IO8 C5  C5  C 0 1 N N R N N N -14.863 -31.988 97.374 -1.275 -1.108 -0.096 C5  A1IO8 9  
A1IO8 C6  C6  C 0 1 N N N N N N -16.224 -31.445 97.836 -1.258 -2.636 -0.026 C6  A1IO8 10 
A1IO8 C7  C7  C 0 1 N N N N N N -14.675 -33.382 98.052 -0.018 -0.553 0.577  C7  A1IO8 11 
A1IO8 C8  C8  C 0 1 N N N N N N -15.795 -34.360 97.676 1.216  -0.965 -0.229 C8  A1IO8 12 
A1IO8 C9  C9  C 0 1 N N N N N N -15.515 -35.865 97.658 2.459  -0.297 0.364  C9  A1IO8 13 
A1IO8 C10 C10 C 0 1 N N N N N N -16.624 -36.619 98.394 2.352  1.220  0.194  C10 A1IO8 14 
A1IO8 C11 C11 C 0 1 N N N N N N -16.459 -38.132 98.494 3.594  1.888  0.787  C11 A1IO8 15 
A1IO8 C12 C12 C 0 1 N N N N N N -15.035 -38.664 98.631 4.842  1.380  0.061  C12 A1IO8 16 
A1IO8 C13 C13 C 0 1 N N N N N N -13.978 -37.762 98.002 4.948  -0.137 0.230  C13 A1IO8 17 
A1IO8 C14 C14 C 0 1 N N N N N N -14.224 -36.275 98.300 3.706  -0.805 -0.362 C14 A1IO8 18 
A1IO8 N5  N1  N 0 1 N N N N N N -14.839 -31.985 95.867 -1.306 -0.683 -1.501 N5  A1IO8 19 
A1IO8 H1  H1  H 0 1 N N N N N N -10.551 -31.791 95.344 -2.471 3.128  -1.936 H1  A1IO8 20 
A1IO8 H2  H2  H 0 1 N N N N N N -11.370 -30.628 98.521 -3.807 2.411  1.135  H2  A1IO8 21 
A1IO8 H3  H3  H 0 1 N N N N N N -13.786 -32.458 94.077 -1.273 1.064  -2.666 H3  A1IO8 22 
A1IO8 H4  H4  H 0 1 N N N N N N -13.495 -33.583 95.446 -0.385 1.167  -1.127 H4  A1IO8 23 
A1IO8 H5  H5  H 0 1 N N N N N N -12.595 -30.674 95.197 -3.417 0.993  -1.432 H5  A1IO8 24 
A1IO8 H6  H6  H 0 1 N N N N N N -12.208 -32.582 97.568 -1.663 1.359  1.041  H6  A1IO8 25 
A1IO8 H7  H7  H 0 1 N N N N N N -14.397 -30.618 99.532 -3.231 -0.670 2.519  H7  A1IO8 26 
A1IO8 H8  H8  H 0 1 N N N N N N -17.186 -29.774 97.530 -0.115 -4.103 -0.829 H8  A1IO8 27 
A1IO8 H9  H9  H 0 1 N N N N N N -13.915 -30.069 97.317 -3.412 -0.984 0.156  H9  A1IO8 28 
A1IO8 H10 H10 H 0 1 N N N N N N -16.256 -31.384 98.934 -2.204 -3.028 -0.399 H10 A1IO8 29 
A1IO8 H11 H11 H 0 1 N N N N N N -17.034 -32.099 97.481 -1.117 -2.951 1.008  H11 A1IO8 30 
A1IO8 H12 H12 H 0 1 N N N N N N -13.712 -33.805 97.732 -0.078 0.534  0.619  H12 A1IO8 31 
A1IO8 H13 H13 H 0 1 N N N N N N -14.672 -33.248 99.144 0.059  -0.952 1.588  H13 A1IO8 32 
A1IO8 H14 H14 H 0 1 N N N N N N -16.131 -34.086 96.665 1.332  -2.048 -0.189 H14 A1IO8 33 
A1IO8 H15 H15 H 0 1 N N N N N N -16.614 -34.197 98.392 1.094  -0.651 -1.265 H15 A1IO8 34 
A1IO8 H16 H16 H 0 1 N N N N N N -15.508 -36.201 96.610 2.531  -0.540 1.424  H16 A1IO8 35 
A1IO8 H17 H17 H 0 1 N N N N N N -16.679 -36.219 99.417 2.280  1.463  -0.866 H17 A1IO8 36 
A1IO8 H18 H18 H 0 1 N N N N N N -17.570 -36.419 97.870 1.463  1.582  0.711  H18 A1IO8 37 
A1IO8 H19 H19 H 0 1 N N N N N N -17.026 -38.471 99.373 3.519  2.968  0.666  H19 A1IO8 38 
A1IO8 H20 H20 H 0 1 N N N N N N -16.893 -38.574 97.585 3.667  1.645  1.847  H20 A1IO8 39 
A1IO8 H21 H21 H 0 1 N N N N N N -14.984 -39.649 98.144 4.769  1.623  -0.999 H21 A1IO8 40 
A1IO8 H22 H22 H 0 1 N N N N N N -14.806 -38.772 99.702 5.727  1.855  0.483  H22 A1IO8 41 
A1IO8 H23 H23 H 0 1 N N N N N N -13.990 -37.911 96.912 5.837  -0.499 -0.287 H23 A1IO8 42 
A1IO8 H24 H24 H 0 1 N N N N N N -12.992 -38.043 98.399 5.021  -0.380 1.291  H24 A1IO8 43 
A1IO8 H25 H25 H 0 1 N N N N N N -13.399 -35.674 97.890 3.782  -1.886 -0.242 H25 A1IO8 44 
A1IO8 H26 H26 H 0 1 N N N N N N -14.285 -36.120 99.387 3.634  -0.562 -1.422 H26 A1IO8 45 
A1IO8 H27 H27 H 0 1 N N N N N N -14.940 -31.034 95.574 -2.107 -1.069 -1.978 H27 A1IO8 46 
# 
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 
A1IO8 O2  C2  SING N N 1  
A1IO8 C1  C2  SING N N 2  
A1IO8 C1  N5  SING N N 3  
A1IO8 C2  C3  SING N N 4  
A1IO8 N5  C5  SING N N 5  
A1IO8 C3  O3  SING N N 6  
A1IO8 C3  C4  SING N N 7  
A1IO8 O6  C6  SING N N 8  
A1IO8 C5  C4  SING N N 9  
A1IO8 C5  C6  SING N N 10 
A1IO8 C5  C7  SING N N 11 
A1IO8 C9  C8  SING N N 12 
A1IO8 C9  C14 SING N N 13 
A1IO8 C9  C10 SING N N 14 
A1IO8 C8  C7  SING N N 15 
A1IO8 C4  O4  SING N N 16 
A1IO8 C13 C14 SING N N 17 
A1IO8 C13 C12 SING N N 18 
A1IO8 C10 C11 SING N N 19 
A1IO8 C11 C12 SING N N 20 
A1IO8 O2  H1  SING N N 21 
A1IO8 O3  H2  SING N N 22 
A1IO8 C1  H3  SING N N 23 
A1IO8 C1  H4  SING N N 24 
A1IO8 C2  H5  SING N N 25 
A1IO8 C3  H6  SING N N 26 
A1IO8 O4  H7  SING N N 27 
A1IO8 O6  H8  SING N N 28 
A1IO8 C4  H9  SING N N 29 
A1IO8 C6  H10 SING N N 30 
A1IO8 C6  H11 SING N N 31 
A1IO8 C7  H12 SING N N 32 
A1IO8 C7  H13 SING N N 33 
A1IO8 C8  H14 SING N N 34 
A1IO8 C8  H15 SING N N 35 
A1IO8 C9  H16 SING N N 36 
A1IO8 C10 H17 SING N N 37 
A1IO8 C10 H18 SING N N 38 
A1IO8 C11 H19 SING N N 39 
A1IO8 C11 H20 SING N N 40 
A1IO8 C12 H21 SING N N 41 
A1IO8 C12 H22 SING N N 42 
A1IO8 C13 H23 SING N N 43 
A1IO8 C13 H24 SING N N 44 
A1IO8 C14 H25 SING N N 45 
A1IO8 C14 H26 SING N N 46 
A1IO8 N5  H27 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 
A1IO8 InChI            InChI                1.06  "InChI=1S/C14H27NO4/c16-9-14(7-6-10-4-2-1-3-5-10)13(19)12(18)11(17)8-15-14/h10-13,15-19H,1-9H2/t11-,12+,13-,14+/m0/s1" 
A1IO8 InChIKey         InChI                1.06  RWVDPBYGCCLPCA-RFQIPJPRSA-N                                                                                            
A1IO8 SMILES_CANONICAL CACTVS               3.385 "OC[C@@]1(CCC2CCCCC2)NC[C@H](O)[C@@H](O)[C@@H]1O"                                                                      
A1IO8 SMILES           CACTVS               3.385 "OC[C]1(CCC2CCCCC2)NC[CH](O)[CH](O)[CH]1O"                                                                             
A1IO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)CC[C@]2([C@H]([C@@H]([C@H](CN2)O)O)O)CO"                                                                    
A1IO8 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)CCC2(C(C(C(CN2)O)O)O)CO"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IO8 
_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-(2-cyclohexylethyl)-2-(hydroxymethyl)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 
A1IO8 "Create component" 2024-09-20 PDBE 
A1IO8 "Initial release"  2025-10-01 RCSB 
# 
