data_A1IPA
# 
_chem_comp.id                                    A1IPA 
_chem_comp.name                                  "(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H17 N O5" 
_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                        207.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPA 
_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        9GTN 
_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 
A1IPA C2  C1  C 0 1 N N S N N N -12.478 -31.940 94.723 -1.981 -0.776 0.662  C2  A1IPA 1  
A1IPA C4  C2  C 0 1 N N R N N N -13.773 -31.328 96.755 -0.722 1.260  -0.044 C4  A1IPA 2  
A1IPA C3  C3  C 0 1 N N R N N N -12.419 -31.787 96.233 -1.770 0.229  -0.474 C3  A1IPA 3  
A1IPA C8  C4  C 0 1 N N N N N N -15.845 -34.632 96.591 2.342  -1.022 -0.516 C8  A1IPA 4  
A1IPA C7  C5  C 0 1 N N N N N N -14.812 -33.578 96.999 1.099  -0.219 -0.905 C7  A1IPA 5  
A1IPA C6  C6  C 0 1 N N N N N N -16.305 -31.561 96.744 1.622  1.562  0.768  C6  A1IPA 6  
A1IPA C5  C7  C 0 1 N N R N N N -14.955 -32.194 96.345 0.578  0.538  0.319  C5  A1IPA 7  
A1IPA O14 O1  O 0 1 N N N N N N -15.847 -34.851 95.163 2.750  -1.832 -1.621 O14 A1IPA 8  
A1IPA O6  O2  O 0 1 N N N N N N -16.441 -30.242 96.208 2.779  0.880  1.256  O6  A1IPA 9  
A1IPA N5  N1  N 0 1 N N N N N N -14.933 -32.310 94.878 0.324  -0.412 1.409  N5  A1IPA 10 
A1IPA C1  C8  C 0 1 N N N N N N -13.665 -32.795 94.278 -0.645 -1.439 1.004  C1  A1IPA 11 
A1IPA O2  O3  O 0 1 N N N N N N -11.260 -32.440 94.164 -2.917 -1.773 0.248  O2  A1IPA 12 
A1IPA O3  O4  O 0 1 N N N N N N -11.369 -30.867 96.667 -3.003 0.893  -0.759 O3  A1IPA 13 
A1IPA O4  O5  O 0 1 N N N N N N -13.699 -31.207 98.173 -0.479 2.169  -1.119 O4  A1IPA 14 
A1IPA H1  H1  H 0 1 N N N N N N -12.646 -30.934 94.311 -2.365 -0.258 1.540  H1  A1IPA 15 
A1IPA H2  H2  H 0 1 N N N N N N -13.952 -30.326 96.337 -1.087 1.811  0.823  H2  A1IPA 16 
A1IPA H3  H3  H 0 1 N N N N N N -12.213 -32.778 96.663 -1.423 -0.294 -1.365 H3  A1IPA 17 
A1IPA H4  H4  H 0 1 N N N N N N -16.844 -34.291 96.901 3.148  -0.339 -0.249 H4  A1IPA 18 
A1IPA H5  H5  H 0 1 N N N N N N -15.607 -35.579 97.097 2.109  -1.661 0.336  H5  A1IPA 19 
A1IPA H6  H6  H 0 1 N N N N N N -13.816 -33.968 96.743 1.357  0.493  -1.689 H6  A1IPA 20 
A1IPA H7  H7  H 0 1 N N N N N N -14.884 -33.443 98.088 0.327  -0.896 -1.269 H7  A1IPA 21 
A1IPA H8  H8  H 0 1 N N N N N N -16.366 -31.510 97.841 1.901  2.191  -0.078 H8  A1IPA 22 
A1IPA H9  H9  H 0 1 N N N N N N -17.122 -32.189 96.360 1.204  2.183  1.561  H9  A1IPA 23 
A1IPA H10 H10 H 0 1 N N N N N N -16.497 -35.508 94.944 3.534  -2.370 -1.445 H10 A1IPA 24 
A1IPA H11 H11 H 0 1 N N N N N N -17.279 -29.878 96.469 3.484  1.469  1.559  H11 A1IPA 25 
A1IPA H12 H12 H 0 1 N N N N N N -15.124 -31.405 94.497 0.015  0.067  2.242  H12 A1IPA 26 
A1IPA H14 H14 H 0 1 N N N N N N -13.747 -32.751 93.182 -0.788 -2.146 1.821  H14 A1IPA 27 
A1IPA H15 H15 H 0 1 N N N N N N -13.495 -33.835 94.592 -0.267 -1.969 0.129  H15 A1IPA 28 
A1IPA H16 H16 H 0 1 N N N N N N -10.534 -31.898 94.450 -3.099 -2.445 0.919  H16 A1IPA 29 
A1IPA H17 H17 H 0 1 N N N N N N -11.373 -30.806 97.615 -3.715 0.299  -1.033 H17 A1IPA 30 
A1IPA H18 H18 H 0 1 N N N N N N -14.539 -30.921 98.511 -1.261 2.661  -1.403 H18 A1IPA 31 
# 
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 
A1IPA O2  C2  SING N N 1  
A1IPA C1  C2  SING N N 2  
A1IPA C1  N5  SING N N 3  
A1IPA C2  C3  SING N N 4  
A1IPA N5  C5  SING N N 5  
A1IPA O14 C8  SING N N 6  
A1IPA O6  C6  SING N N 7  
A1IPA C3  O3  SING N N 8  
A1IPA C3  C4  SING N N 9  
A1IPA C5  C6  SING N N 10 
A1IPA C5  C4  SING N N 11 
A1IPA C5  C7  SING N N 12 
A1IPA C8  C7  SING N N 13 
A1IPA C4  O4  SING N N 14 
A1IPA C2  H1  SING N N 15 
A1IPA C4  H2  SING N N 16 
A1IPA C3  H3  SING N N 17 
A1IPA C8  H4  SING N N 18 
A1IPA C8  H5  SING N N 19 
A1IPA C7  H6  SING N N 20 
A1IPA C7  H7  SING N N 21 
A1IPA C6  H8  SING N N 22 
A1IPA C6  H9  SING N N 23 
A1IPA O14 H10 SING N N 24 
A1IPA O6  H11 SING N N 25 
A1IPA N5  H12 SING N N 26 
A1IPA C1  H14 SING N N 27 
A1IPA C1  H15 SING N N 28 
A1IPA O2  H16 SING N N 29 
A1IPA O3  H17 SING N N 30 
A1IPA O4  H18 SING N N 31 
# 
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 
A1IPA InChI            InChI                1.06  "InChI=1S/C8H17NO5/c10-2-1-8(4-11)7(14)6(13)5(12)3-9-8/h5-7,9-14H,1-4H2/t5-,6+,7-,8+/m0/s1" 
A1IPA InChIKey         InChI                1.06  UKHJGUGGTKLIIF-FKSUSPILSA-N                                                                 
A1IPA SMILES_CANONICAL CACTVS               3.385 "OCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O"                                                   
A1IPA SMILES           CACTVS               3.385 "OCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O"                                                         
A1IPA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@H]([C@@H]([C@@](N1)(CCO)CO)O)O)O"                                              
A1IPA SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(N1)(CCO)CO)O)O)O"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IPA 
_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-hydroxyethyl)-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 
A1IPA "Create component" 2024-09-20 PDBE 
A1IPA "Initial release"  2025-10-01 RCSB 
# 
