data_A1IO7
# 
_chem_comp.id                                    A1IO7 
_chem_comp.name                                  "(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-pentyl-piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H23 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                        233.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IO7 
_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        9GTC 
_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 
A1IO7 C5  C1  C 0 1 N N R N N N -14.838 -31.988 97.294 -0.400 0.970  0.224  C5  A1IO7 1  
A1IO7 C4  C2  C 0 1 N N R N N N -13.730 -31.029 97.710 -1.771 0.918  -0.454 C4  A1IO7 2  
A1IO7 C3  C3  C 0 1 N N R N N N -12.391 -31.469 97.148 -2.203 -0.543 -0.610 C3  A1IO7 3  
A1IO7 C2  C4  C 0 1 N N S N N N -12.493 -31.545 95.624 -2.229 -1.209 0.768  C2  A1IO7 4  
A1IO7 C1  C5  C 0 1 N N N N N N -13.586 -32.516 95.223 -0.845 -1.095 1.411  C1  A1IO7 5  
A1IO7 C6  C6  C 0 1 N N N N N N -16.163 -31.384 97.743 0.026  2.429  0.400  C6  A1IO7 6  
A1IO7 O6  O1  O 0 1 N N N N N N -16.375 -30.163 97.025 1.231  2.484  1.167  O6  A1IO7 7  
A1IO7 O4  O2  O 0 1 N N N N N N -13.636 -30.969 99.129 -1.690 1.532  -1.742 O4  A1IO7 8  
A1IO7 N5  N1  N 0 1 N N N N N N -14.863 -32.091 95.814 -0.478 0.321  1.539  N5  A1IO7 9  
A1IO7 O2  O3  O 0 1 N N N N N N -11.278 -32.042 95.071 -2.578 -2.588 0.625  O2  A1IO7 10 
A1IO7 O3  O4  O 0 1 N N N N N N -11.388 -30.537 97.573 -3.507 -0.596 -1.192 O3  A1IO7 11 
A1IO7 C12 C7  C 0 1 N N N N N N -14.619 -33.368 97.933 0.626  0.241  -0.645 C12 A1IO7 12 
A1IO7 C13 C8  C 0 1 N N N N N N -15.584 -34.472 97.504 1.962  0.168  0.097  C13 A1IO7 13 
A1IO7 C14 C9  C 0 1 N N N N N N -14.960 -35.834 97.808 2.948  -0.681 -0.709 C14 A1IO7 14 
A1IO7 C15 C10 C 0 1 N N N N N N -15.998 -36.918 98.096 4.284  -0.754 0.033  C15 A1IO7 15 
A1IO7 C16 C11 C 0 1 N N N N N N -16.581 -37.532 96.816 5.269  -1.603 -0.773 C16 A1IO7 16 
A1IO7 H1  H1  H 0 1 N N N N N N -13.965 -30.032 97.310 -2.500 1.450  0.157  H1  A1IO7 17 
A1IO7 H2  H2  H 0 1 N N N N N N -12.158 -32.472 97.535 -1.495 -1.065 -1.255 H2  A1IO7 18 
A1IO7 H3  H3  H 0 1 N N N N N N -12.724 -30.547 95.225 -2.965 -0.711 1.399  H3  A1IO7 19 
A1IO7 H4  H4  H 0 1 N N N N N N -13.677 -32.533 94.127 -0.864 -1.556 2.398  H4  A1IO7 20 
A1IO7 H5  H5  H 0 1 N N N N N N -13.332 -33.523 95.585 -0.111 -1.605 0.786  H5  A1IO7 21 
A1IO7 H6  H6  H 0 1 N N N N N N -16.129 -31.178 98.823 0.198  2.878  -0.578 H6  A1IO7 22 
A1IO7 H7  H7  H 0 1 N N N N N N -16.982 -32.087 97.529 -0.760 2.977  0.919  H7  A1IO7 23 
A1IO7 H8  H8  H 0 1 N N N N N N -17.199 -29.775 97.295 1.560  3.380  1.319  H8  A1IO7 24 
A1IO7 H9  H9  H 0 1 N N N N N N -14.470 -30.694 99.491 -2.525 1.535  -2.230 H9  A1IO7 25 
A1IO7 H10 H10 H 0 1 N N N N N N -15.100 -31.194 95.440 -1.121 0.808  2.145  H10 A1IO7 26 
A1IO7 H12 H12 H 0 1 N N N N N N -10.564 -31.459 95.300 -2.613 -3.073 1.460  H12 A1IO7 27 
A1IO7 H13 H13 H 0 1 N N N N N N -11.355 -30.518 98.522 -3.844 -1.493 -1.320 H13 A1IO7 28 
A1IO7 H14 H14 H 0 1 N N N N N N -13.600 -33.697 97.681 0.272  -0.769 -0.855 H14 A1IO7 29 
A1IO7 H15 H15 H 0 1 N N N N N N -14.707 -33.251 99.023 0.760  0.782  -1.581 H15 A1IO7 30 
A1IO7 H16 H16 H 0 1 N N N N N N -15.780 -34.390 96.425 2.365  1.173  0.220  H16 A1IO7 31 
A1IO7 H17 H17 H 0 1 N N N N N N -16.529 -34.369 98.057 1.810  -0.285 1.077  H17 A1IO7 32 
A1IO7 H18 H18 H 0 1 N N N N N N -14.360 -36.146 96.940 2.545  -1.687 -0.832 H18 A1IO7 33 
A1IO7 H19 H19 H 0 1 N N N N N N -14.307 -35.732 98.688 3.101  -0.228 -1.689 H19 A1IO7 34 
A1IO7 H20 H20 H 0 1 N N N N N N -16.818 -36.474 98.679 4.687  0.251  0.156  H20 A1IO7 35 
A1IO7 H21 H21 H 0 1 N N N N N N -15.520 -37.716 98.684 4.131  -1.207 1.013  H21 A1IO7 36 
A1IO7 H22 H22 H 0 1 N N N N N N -17.319 -38.303 97.082 6.221  -1.655 -0.244 H22 A1IO7 37 
A1IO7 H23 H23 H 0 1 N N N N N N -17.070 -36.746 96.222 4.867  -2.608 -0.896 H23 A1IO7 38 
A1IO7 H24 H24 H 0 1 N N N N N N -15.772 -37.987 96.226 5.422  -1.150 -1.753 H24 A1IO7 39 
# 
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 
A1IO7 O2  C2  SING N N 1  
A1IO7 C1  C2  SING N N 2  
A1IO7 C1  N5  SING N N 3  
A1IO7 C2  C3  SING N N 4  
A1IO7 N5  C5  SING N N 5  
A1IO7 C16 C15 SING N N 6  
A1IO7 O6  C6  SING N N 7  
A1IO7 C3  O3  SING N N 8  
A1IO7 C3  C4  SING N N 9  
A1IO7 C5  C4  SING N N 10 
A1IO7 C5  C6  SING N N 11 
A1IO7 C5  C12 SING N N 12 
A1IO7 C13 C14 SING N N 13 
A1IO7 C13 C12 SING N N 14 
A1IO7 C4  O4  SING N N 15 
A1IO7 C14 C15 SING N N 16 
A1IO7 C4  H1  SING N N 17 
A1IO7 C3  H2  SING N N 18 
A1IO7 C2  H3  SING N N 19 
A1IO7 C1  H4  SING N N 20 
A1IO7 C1  H5  SING N N 21 
A1IO7 C6  H6  SING N N 22 
A1IO7 C6  H7  SING N N 23 
A1IO7 O6  H8  SING N N 24 
A1IO7 O4  H9  SING N N 25 
A1IO7 N5  H10 SING N N 26 
A1IO7 O2  H12 SING N N 27 
A1IO7 O3  H13 SING N N 28 
A1IO7 C12 H14 SING N N 29 
A1IO7 C12 H15 SING N N 30 
A1IO7 C13 H16 SING N N 31 
A1IO7 C13 H17 SING N N 32 
A1IO7 C14 H18 SING N N 33 
A1IO7 C14 H19 SING N N 34 
A1IO7 C15 H20 SING N N 35 
A1IO7 C15 H21 SING N N 36 
A1IO7 C16 H22 SING N N 37 
A1IO7 C16 H23 SING N N 38 
A1IO7 C16 H24 SING N N 39 
# 
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 
A1IO7 InChI            InChI                1.06  "InChI=1S/C11H23NO4/c1-2-3-4-5-11(7-13)10(16)9(15)8(14)6-12-11/h8-10,12-16H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1" 
A1IO7 InChIKey         InChI                1.06  ATZIJQARFQJARY-ZRUFSTJUSA-N                                                                                 
A1IO7 SMILES_CANONICAL CACTVS               3.385 "CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O"                                                                 
A1IO7 SMILES           CACTVS               3.385 "CCCCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O"                                                                       
A1IO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC[C@]1([C@H]([C@@H]([C@H](CN1)O)O)O)CO"                                                                
A1IO7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCC1(C(C(C(CN1)O)O)O)CO"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IO7 
_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-pentyl-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 
A1IO7 "Create component" 2024-09-20 PDBE 
A1IO7 "Initial release"  2025-10-01 RCSB 
# 
