data_A1H38
# 
_chem_comp.id                                    A1H38 
_chem_comp.name                                  "(1~{R},4~{S},5~{R},8~{S})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-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                         "AD-DGJ; 3,6-anhydro-D-1-deoxygalactonojirimycin" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-13 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        145.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H38 
_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        8RZH 
_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_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 
A1H38 C01  C1  C 0 1 N N N N N N 38.924 7.391  54.119 -1.482 1.021  0.083  C01  A1H38 1  
A1H38 C02  C2  C 0 1 N N R N N N 38.935 6.704  55.612 -1.383 -0.319 -0.650 C02  A1H38 2  
A1H38 C03  C3  C 0 1 N N S N N N 38.037 7.383  56.564 0.102  -0.632 -0.914 C03  A1H38 3  
A1H38 C04  C4  C 0 1 N N S N N N 37.089 8.141  55.955 0.765  -0.794 0.482  C04  A1H38 4  
A1H38 C05  C5  C 0 1 N N R N N N 37.629 9.242  55.384 0.759  0.692  0.942  C05  A1H38 5  
A1H38 C06  C6  C 0 1 N N N N N N 38.578 9.736  56.431 1.081  1.431  -0.378 C06  A1H38 6  
A1H38 N01  N1  N 0 1 N N N N N N 38.433 8.918  54.223 -0.643 1.012  1.288  N01  A1H38 7  
A1H38 O02  O1  O 0 1 N N N N N N 38.572 5.371  55.368 -1.956 -1.349 0.158  O02  A1H38 8  
A1H38 O03  O2  O 0 1 N N N N N N 38.854 8.421  57.232 0.693  0.559  -1.471 O03  A1H38 9  
A1H38 O04  O3  O 0 1 N N N N N N 36.072 8.582  56.846 2.096  -1.302 0.371  O04  A1H38 10 
A1H38 H011 H1  H 0 0 N N N N N N 39.939 7.362  53.697 -1.149 1.819  -0.581 H011 A1H38 11 
A1H38 H012 H2  H 0 0 N N N N N N 38.239 6.831  53.465 -2.519 1.200  0.368  H012 A1H38 12 
A1H38 H021 H3  H 0 0 N N N N N N 39.968 6.756  55.987 -1.918 -0.258 -1.597 H021 A1H38 13 
A1H38 H031 H4  H 0 0 N N N N N N 37.621 6.674  57.295 0.240  -1.506 -1.550 H031 A1H38 14 
A1H38 H041 H5  H 0 0 N N N N N N 36.608 7.538  55.171 0.158  -1.417 1.140  H041 A1H38 15 
A1H38 H051 H6  H 0 0 N N N N N N 36.880 10.012 55.148 1.471  0.901  1.741  H051 A1H38 16 
A1H38 H072 H7  H 0 0 N N N N N N 39.499 10.137 55.984 0.515  2.361  -0.431 H072 A1H38 17 
A1H38 H071 H8  H 0 0 N N N N N N 38.114 10.505 57.066 2.149  1.641  -0.435 H071 A1H38 18 
A1H38 H1   H9  H 0 1 N N N N N N 37.892 9.123  53.408 -1.003 0.366  1.974  H1   A1H38 19 
A1H38 H101 H11 H 0 0 N N N N N N 38.553 4.892  56.188 -2.889 -1.209 0.371  H101 A1H38 20 
A1H38 H081 H12 H 0 0 N N N N N N 35.670 7.830  57.266 2.544  -1.418 1.220  H081 A1H38 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 
A1H38 C02 C01  SING N N 1  
A1H38 N01 C05  SING N N 2  
A1H38 C06 C05  SING N N 3  
A1H38 C05 C04  SING N N 4  
A1H38 O04 C04  SING N N 5  
A1H38 C04 C03  SING N N 6  
A1H38 O03 C03  SING N N 7  
A1H38 C03 C02  SING N N 8  
A1H38 O02 C02  SING N N 9  
A1H38 C01 N01  SING N N 10 
A1H38 C06 O03  SING N N 11 
A1H38 C01 H011 SING N N 12 
A1H38 C01 H012 SING N N 13 
A1H38 C02 H021 SING N N 14 
A1H38 C03 H031 SING N N 15 
A1H38 C04 H041 SING N N 16 
A1H38 C05 H051 SING N N 17 
A1H38 C06 H072 SING N N 18 
A1H38 C06 H071 SING N N 19 
A1H38 N01 H1   SING N N 20 
A1H38 O02 H101 SING N N 21 
A1H38 O04 H081 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 
A1H38 InChI            InChI                1.06  "InChI=1S/C6H11NO3/c8-4-1-7-3-2-10-6(4)5(3)9/h3-9H,1-2H2" 
A1H38 InChIKey         InChI                1.06  WVZIAVGWQFETLH-UHFFFAOYSA-N                               
A1H38 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CN[C@@H]2CO[C@@H]1[C@H]2O"                       
A1H38 SMILES           CACTVS               3.385 "O[CH]1CN[CH]2CO[CH]1[CH]2O"                              
A1H38 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@@H]2[C@H]([C@H](N1)CO2)O)O"                  
A1H38 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C2C(C(N1)CO2)O)O"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H38 
_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~{R},4~{S},5~{R},8~{S})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1H38 AD-DGJ                                  AUTHOR ? 
2 A1H38 3,6-anhydro-D-1-deoxygalactonojirimycin AUTHOR ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H38 "Create component" 2024-02-13 PDBE 
A1H38 "Initial release"  2024-07-31 RCSB 
# 
