data_A1H36
# 
_chem_comp.id                                    A1H36 
_chem_comp.name                                  "(1~{R},5~{R},8~{S})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ADG-IF (3,6-anhydro-D-galacto-isofagomine)" 
_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                        129.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H36 
_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        8RZJ 
_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 
A1H36 C01 C1  C 0 1 N N N N N N -71.710 62.687 21.596 1.240  1.247  -0.535 C01 A1H36 1  
A1H36 C02 C2  C 0 1 N N N N N N -71.953 60.766 20.135 1.175  -1.187 -0.682 C02 A1H36 2  
A1H36 C03 C3  C 0 1 N N R N N N -71.336 61.618 19.067 -0.268 -1.146 -0.130 C03 A1H36 3  
A1H36 C04 C4  C 0 1 N N S N N N -70.181 62.246 19.686 -0.942 0.104  -0.760 C04 A1H36 4  
A1H36 C05 C5  C 0 1 N N R N N N -70.946 63.308 20.441 -0.193 1.218  0.030  C05 A1H36 5  
A1H36 C06 C6  C 0 1 N N N N N N -71.925 63.715 19.445 -0.104 0.587  1.442  C06 A1H36 6  
A1H36 N01 N1  N 0 1 N N N N N N -72.488 61.528 21.244 1.911  -0.014 -0.194 N01 A1H36 7  
A1H36 O03 O1  O 0 1 N N N N N N -72.206 62.626 18.703 -0.181 -0.834 1.274  O03 A1H36 8  
A1H36 O04 O2  O 0 1 N N N N N N -69.285 62.724 18.730 -2.346 0.129  -0.496 O04 A1H36 9  
A1H36 H1  H1  H 0 1 N N N N N N -70.985 62.392 22.368 1.204  1.360  -1.619 H1  A1H36 10 
A1H36 H2  H2  H 0 1 N N N N N N -72.392 63.447 22.005 1.788  2.083  -0.099 H2  A1H36 11 
A1H36 H3  H3  H 0 1 N N N N N N -72.771 60.183 19.686 1.672  -2.095 -0.342 H3  A1H36 12 
A1H36 H4  H4  H 0 1 N N N N N N -71.184 60.081 20.522 1.149  -1.172 -1.771 H4  A1H36 13 
A1H36 H5  H5  H 0 1 N N N N N N -71.036 60.998 18.209 -0.818 -2.065 -0.332 H5  A1H36 14 
A1H36 H6  H6  H 0 1 N N N N N N -69.694 61.559 20.393 -0.739 0.170  -1.829 H6  A1H36 15 
A1H36 H7  H7  H 0 1 N N N N N N -70.297 64.133 20.770 -0.692 2.187  -0.001 H7  A1H36 16 
A1H36 H8  H8  H 0 1 N N N N N N -71.509 64.509 18.808 0.845  0.855  1.908  H8  A1H36 17 
A1H36 H9  H9  H 0 1 N N N N N N -72.837 64.081 19.939 -0.932 0.937  2.058  H9  A1H36 18 
A1H36 H10 H10 H 0 1 N N N N N N -73.409 61.831 21.000 2.076  -0.078 0.799  H10 A1H36 19 
A1H36 H12 H12 H 0 1 N N N N N N -68.543 63.128 19.165 -2.829 -0.625 -0.862 H12 A1H36 20 
# 
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 
A1H36 O03 C03 SING N N 1  
A1H36 O03 C06 SING N N 2  
A1H36 O04 C04 SING N N 3  
A1H36 C03 C04 SING N N 4  
A1H36 C03 C02 SING N N 5  
A1H36 C06 C05 SING N N 6  
A1H36 C04 C05 SING N N 7  
A1H36 C02 N01 SING N N 8  
A1H36 C05 C01 SING N N 9  
A1H36 N01 C01 SING N N 10 
A1H36 C01 H1  SING N N 11 
A1H36 C01 H2  SING N N 12 
A1H36 C02 H3  SING N N 13 
A1H36 C02 H4  SING N N 14 
A1H36 C03 H5  SING N N 15 
A1H36 C04 H6  SING N N 16 
A1H36 C05 H7  SING N N 17 
A1H36 C06 H8  SING N N 18 
A1H36 C06 H9  SING N N 19 
A1H36 N01 H10 SING N N 20 
A1H36 O04 H12 SING N N 21 
# 
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 
A1H36 InChI            InChI                1.06  "InChI=1S/C6H11NO2/c8-6-4-1-7-2-5(6)9-3-4/h4-8H,1-3H2/t4-,5-,6+/m1/s1" 
A1H36 InChIKey         InChI                1.06  TWEISKJFQUHRBG-PBXRRBTRSA-N                                            
A1H36 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@@H]2CNC[C@H]1OC2"                                           
A1H36 SMILES           CACTVS               3.385 "O[CH]1[CH]2CNC[CH]1OC2"                                               
A1H36 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]2CO[C@@H]([C@H]2O)CN1"                                        
A1H36 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C2COC(C2O)CN1"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H36 
_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},5~{R},8~{S})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H36 
_pdbx_chem_comp_synonyms.name         "ADG-IF (3,6-anhydro-D-galacto-isofagomine)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H36 "Create component" 2024-02-13 PDBE 
A1H36 "Initial release"  2024-07-31 RCSB 
# 
