data_UHU
# 
_chem_comp.id                                    UHU 
_chem_comp.name                                  "(1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-05 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        145.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UHU 
_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        8QF8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UHU N1  N1  N 0 1 N N N N N N -45.528 -66.888 32.758 1.037  1.782  -0.694 N1  UHU 1  
UHU C1  C1  C 0 1 N N S N N N -45.939 -67.891 31.712 0.193  1.598  0.494  C1  UHU 2  
UHU C2  C2  C 0 1 N N S N N N -44.531 -67.871 32.234 1.610  1.002  0.411  C2  UHU 3  
UHU C3  C3  C 0 1 N N S N N N -43.629 -67.384 31.133 1.441  -0.531 0.384  C3  UHU 4  
UHU O1  O1  O 0 1 N N N N N N -42.615 -66.676 31.832 2.398  -1.124 -0.496 O1  UHU 5  
UHU C4  C4  C 0 1 N N S N N N -44.565 -66.637 30.178 0.004  -0.746 -0.153 C4  UHU 6  
UHU O2  O2  O 0 1 N N N N N N -44.069 -66.597 28.854 -0.506 -2.016 0.261  O2  UHU 7  
UHU C5  C5  C 0 1 N N S N N N -45.870 -67.440 30.258 -0.786 0.407  0.515  C5  UHU 8  
UHU C6  C6  C 0 1 N N N N N N -47.107 -66.674 29.823 -2.043 0.732  -0.294 C6  UHU 9  
UHU O3  O3  O 0 1 N N N N N N -47.311 -65.436 30.493 -2.983 -0.336 -0.165 O3  UHU 10 
UHU H2  H1  H 0 1 N N N N N N -45.449 -65.920 32.519 0.739  1.179  -1.446 H2  UHU 11 
UHU H4  H3  H 0 1 N N N N N N -46.610 -68.718 31.986 -0.029 2.455  1.131  H4  UHU 12 
UHU H5  H4  H 0 1 N N N N N N -44.188 -68.689 32.884 2.438  1.416  0.986  H5  UHU 13 
UHU H7  H5  H 0 1 N N N N N N -43.200 -68.249 30.607 1.541  -0.943 1.388  H7  UHU 14 
UHU H8  H6  H 0 1 N N N N N N -41.988 -66.325 31.211 2.338  -2.087 -0.552 H8  UHU 15 
UHU H9  H7  H 0 1 N N N N N N -44.741 -65.621 30.563 -0.020 -0.657 -1.238 H9  UHU 16 
UHU H10 H8  H 0 1 N N N N N N -44.680 -66.126 28.300 0.004  -2.770 -0.066 H10 UHU 17 
UHU H11 H9  H 0 1 N N N N N N -45.768 -68.331 29.621 -1.048 0.146  1.540  H11 UHU 18 
UHU H12 H10 H 0 1 N N N N N N -47.021 -66.469 28.746 -2.488 1.654  0.081  H12 UHU 19 
UHU H13 H11 H 0 1 N N N N N N -47.985 -67.311 30.006 -1.777 0.858  -1.344 H13 UHU 20 
UHU H14 H12 H 0 1 N N N N N N -48.101 -65.024 30.164 -3.806 -0.197 -0.653 H14 UHU 21 
# 
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 
UHU N1 C1  SING N N 1  
UHU N1 C2  SING N N 2  
UHU C1 C2  SING N N 3  
UHU C1 C5  SING N N 4  
UHU C2 C3  SING N N 5  
UHU C3 O1  SING N N 6  
UHU C3 C4  SING N N 7  
UHU C4 O2  SING N N 8  
UHU C4 C5  SING N N 9  
UHU C5 C6  SING N N 10 
UHU C6 O3  SING N N 11 
UHU N1 H2  SING N N 12 
UHU C1 H4  SING N N 13 
UHU C2 H5  SING N N 14 
UHU C3 H7  SING N N 15 
UHU O1 H8  SING N N 16 
UHU C4 H9  SING N N 17 
UHU O2 H10 SING N N 18 
UHU C5 H11 SING N N 19 
UHU C6 H12 SING N N 20 
UHU C6 H13 SING N N 21 
UHU O3 H14 SING N N 22 
# 
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 
UHU InChI            InChI                1.06  "InChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3+,4+,5+,6+/m1/s1" 
UHU InChIKey         InChI                1.06  SXRBQPPVANNBHT-URLGYRAOSA-N                                                    
UHU SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N[C@@H]12"                                     
UHU SMILES           CACTVS               3.385 "OC[CH]1[CH](O)[CH](O)[CH]2N[CH]12"                                            
UHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]2[C@H](N2)[C@@H]([C@H]1O)O)O"                                   
UHU SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C2C(N2)C(C1O)O)O"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           UHU 
_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        "(1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UHU "Create component" 2023-09-05 PDBE 
UHU "Initial release"  2023-12-13 RCSB 
# 
