data_A1H37
# 
_chem_comp.id                                    A1H37 
_chem_comp.name                                  "(1~{R},4~{S},5~{S},8~{S})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 F O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,2-diF-ADG; 3,6-Anhydro-2-deoxy-2-fluoro-a-D-galactopyranosyl fluoride" 
_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                        148.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H37 
_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        8RZI 
_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 
A1H37 C01 C1 C 0 1 N N N N N N 73.412 -44.161 -20.874 -1.417 1.075  0.081  C01 A1H37 1  
A1H37 C02 C2 C 0 1 N N S N N N 72.926 -45.106 -19.900 -1.383 -0.284 -0.623 C02 A1H37 2  
A1H37 C03 C3 C 0 1 N N S N N N 72.047 -44.357 -18.932 0.087  -0.663 -0.893 C03 A1H37 3  
A1H37 C04 C4 C 0 1 N N S N N N 70.883 -43.863 -19.679 0.759  -0.797 0.501  C04 A1H37 4  
A1H37 C05 C5 C 0 1 N N R N N N 71.584 -42.771 -20.394 0.803  0.706  0.905  C05 A1H37 5  
A1H37 C06 C6 C 0 1 N N N N N N 72.316 -42.192 -19.239 1.144  1.382  -0.445 C06 A1H37 6  
A1H37 F02 F1 F 0 1 N N N N N N 72.300 -45.988 -20.329 -1.974 -1.252 0.196  F02 A1H37 7  
A1H37 O01 O1 O 0 1 N N N N N N 72.502 -43.283 -21.311 -0.554 1.069  1.221  O01 A1H37 8  
A1H37 O03 O2 O 0 1 N N N N N N 72.705 -43.235 -18.511 0.719  0.490  -1.483 O03 A1H37 9  
A1H37 O04 O3 O 0 1 N N N N N N 69.912 -43.449 -18.762 2.074  -1.348 0.396  O04 A1H37 10 
A1H37 H1  H1 H 0 1 N N N N N N 73.786 -44.726 -21.741 -1.090 1.849  -0.613 H1  A1H37 11 
A1H37 H2  H2 H 0 1 N N N N N N 74.240 -43.597 -20.419 -2.436 1.288  0.405  H2  A1H37 12 
A1H37 H3  H3 H 0 1 N N N N N N 73.794 -45.463 -19.326 -1.924 -0.220 -1.567 H3  A1H37 13 
A1H37 H4  H4 H 0 1 N N N N N N 71.740 -45.010 -18.102 0.184  -1.558 -1.508 H4  A1H37 14 
A1H37 H5  H5 H 0 1 N N N N N N 70.505 -44.621 -20.381 0.142  -1.377 1.187  H5  A1H37 15 
A1H37 H6  H6 H 0 1 N N N N N N 70.880 -42.051 -20.836 1.520  0.925  1.697  H6  A1H37 16 
A1H37 H7  H7 H 0 1 N N N N N N 73.188 -41.617 -19.584 0.613  2.330  -0.529 H7  A1H37 17 
A1H37 H8  H8 H 0 1 N N N N N N 71.654 -41.538 -18.652 2.219  1.549  -0.515 H8  A1H37 18 
A1H37 H9  H9 H 0 1 N N N N N N 69.517 -44.210 -18.353 2.527  -1.448 1.245  H9  A1H37 19 
# 
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 
A1H37 O01 C01 SING N N 1  
A1H37 O01 C05 SING N N 2  
A1H37 C01 C02 SING N N 3  
A1H37 C05 C04 SING N N 4  
A1H37 C05 C06 SING N N 5  
A1H37 F02 C02 SING N N 6  
A1H37 C02 C03 SING N N 7  
A1H37 C04 C03 SING N N 8  
A1H37 C04 O04 SING N N 9  
A1H37 C06 O03 SING N N 10 
A1H37 C03 O03 SING N N 11 
A1H37 C01 H1  SING N N 12 
A1H37 C01 H2  SING N N 13 
A1H37 C02 H3  SING N N 14 
A1H37 C03 H4  SING N N 15 
A1H37 C04 H5  SING N N 16 
A1H37 C05 H6  SING N N 17 
A1H37 C06 H7  SING N N 18 
A1H37 C06 H8  SING N N 19 
A1H37 O04 H9  SING N N 20 
# 
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 
A1H37 InChI            InChI                1.06  "InChI=1S/C6H9FO3/c7-3-1-9-4-2-10-6(3)5(4)8/h3-6,8H,1-2H2/t3-,4+,5-,6+/m0/s1" 
A1H37 InChIKey         InChI                1.06  BIAPWCHZUDCPBP-BGPJRJDNSA-N                                                   
A1H37 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@H]2CO[C@@H]1[C@@H](F)CO2"                                          
A1H37 SMILES           CACTVS               3.385 "O[CH]1[CH]2CO[CH]1[CH](F)CO2"                                                
A1H37 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]2[C@@H]([C@H](O1)[C@H](CO2)F)O"                                      
A1H37 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C2C(C(O1)C(CO2)F)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H37 
_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~{S},8~{S})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol" 
# 
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 A1H37 1,2-diF-ADG                                                  AUTHOR ? 
2 A1H37 "3,6-Anhydro-2-deoxy-2-fluoro-a-D-galactopyranosyl fluoride" 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 
A1H37 "Create component" 2024-02-13 PDBE 
A1H37 "Initial release"  2024-07-31 RCSB 
A1H37 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H37 
_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      ? 
# 
