data_A1H39
# 
_chem_comp.id                                    A1H39 
_chem_comp.name                                  "(1~{R},4~{S},5~{R},8~{S})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ADG (3,6-anhydro-D-galactose)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        146.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H39 
_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        8RZG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H39 C01  C1  C 0 1 N N N N N N -73.705 62.869 20.966 -1.470 1.010  0.078  C01  A1H39 1  
A1H39 C02  C2  C 0 1 N N S N N N -72.826 61.804 20.035 -1.387 -0.344 -0.629 C02  A1H39 2  
A1H39 C03  C3  C 0 1 N N R N N N -71.815 62.473 19.234 0.096  -0.673 -0.894 C03  A1H39 3  
A1H39 C04  C4  C 0 1 N N S N N N -70.950 63.159 19.969 0.766  -0.788 0.504  C04  A1H39 4  
A1H39 C05  C5  C 0 1 N N R N N N -71.547 64.196 20.556 0.757  0.714  0.912  C05  A1H39 5  
A1H39 C06  C6  C 0 1 N N N N N N -72.265 64.794 19.385 1.081  1.406  -0.434 C06  A1H39 6  
A1H39 O01  O1  O 0 1 N N N N N N -72.518 63.806 21.556 -0.614 1.030  1.223  O01  A1H39 7  
A1H39 O02  O2  O 0 1 N N N N N N -72.078 61.004 20.907 -1.964 -1.355 0.200  O02  A1H39 8  
A1H39 O03  O3  O 0 1 N N N N N N -72.455 63.561 18.453 0.687  0.496  -1.495 O03  A1H39 9  
A1H39 O04  O4  O 0 1 N N N N N N -69.839 63.573 19.176 2.098  -1.295 0.404  O04  A1H39 10 
A1H39 H011 H1  H 0 0 N N N N N N -74.414 63.449 20.357 -1.167 1.797  -0.612 H011 A1H39 11 
A1H39 H012 H2  H 0 0 N N N N N N -74.249 62.351 21.769 -2.499 1.185  0.395  H012 A1H39 12 
A1H39 H021 H3  H 0 0 N N N N N N -73.519 61.219 19.412 -1.925 -0.296 -1.576 H021 A1H39 13 
A1H39 H031 H4  H 0 0 N N N N N N -71.323 61.759 18.557 0.227  -1.570 -1.499 H031 A1H39 14 
A1H39 H041 H5  H 0 0 N N N N N N -70.558 62.496 20.754 0.165  -1.390 1.185  H041 A1H39 15 
A1H39 H051 H6  H 0 0 N N N N N N -70.830 64.920 20.969 1.462  0.955  1.708  H051 A1H39 16 
A1H39 H071 H7  H 0 0 N N N N N N -73.234 65.220 19.686 0.517  2.335  -0.519 H071 A1H39 17 
A1H39 H072 H8  H 0 0 N N N N N N -71.657 65.572 18.899 2.149  1.609  -0.499 H072 A1H39 18 
A1H39 H101 H9  H 0 0 N N N N N N -71.563 60.383 20.405 -2.895 -1.203 0.414  H101 A1H39 19 
A1H39 H081 H10 H 0 0 N N N N N N -69.437 62.813 18.773 2.551  -1.381 1.254  H081 A1H39 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 
A1H39 C02 C01  SING N N 1  
A1H39 O01 C05  SING N N 2  
A1H39 C06 C05  SING N N 3  
A1H39 C05 C04  SING N N 4  
A1H39 O04 C04  SING N N 5  
A1H39 C04 C03  SING N N 6  
A1H39 O03 C03  SING N N 7  
A1H39 C03 C02  SING N N 8  
A1H39 O02 C02  SING N N 9  
A1H39 C01 O01  SING N N 10 
A1H39 C06 O03  SING N N 11 
A1H39 C01 H011 SING N N 12 
A1H39 C01 H012 SING N N 13 
A1H39 C02 H021 SING N N 14 
A1H39 C03 H031 SING N N 15 
A1H39 C04 H041 SING N N 16 
A1H39 C05 H051 SING N N 17 
A1H39 C06 H071 SING N N 18 
A1H39 C06 H072 SING N N 19 
A1H39 O02 H101 SING N N 20 
A1H39 O04 H081 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 
A1H39 InChI            InChI                1.06  "InChI=1S/C6H10O4/c7-3-1-9-4-2-10-6(3)5(4)8/h3-8H,1-2H2/t3-,4+,5-,6+/m0/s1" 
A1H39 InChIKey         InChI                1.06  YOSORPVRDQOTPQ-BGPJRJDNSA-N                                                 
A1H39 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CO[C@@H]2CO[C@H]1[C@H]2O"                                           
A1H39 SMILES           CACTVS               3.385 "O[CH]1CO[CH]2CO[CH]1[CH]2O"                                                
A1H39 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@@H]2[C@H]([C@H](O1)CO2)O)O"                                    
A1H39 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C2C(C(O1)CO2)O)O"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H39 
_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})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H39 
_pdbx_chem_comp_synonyms.name         "ADG (3,6-anhydro-D-galactose)" 
_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 
A1H39 "Create component" 2024-02-13 PDBE 
A1H39 "Initial release"  2024-07-31 RCSB 
A1H39 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H39 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
