data_IJ8
# 
_chem_comp.id                                    IJ8 
_chem_comp.name                                  "(3~{S},4~{R})-oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-22 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        104.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJ8 
_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        7Z9V 
_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.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 
IJ8 C02 C1 C 0 1 N N R -9.924  -18.986 -37.021 0.331  0.772  -0.501 C02 IJ8 1  
IJ8 C03 C2 C 0 1 N N N -8.489  -19.182 -37.576 -0.992 1.149  0.203  C03 IJ8 2  
IJ8 C05 C3 C 0 1 N N N -8.469  -20.320 -35.581 -0.994 -1.147 0.201  C05 IJ8 3  
IJ8 C06 C4 C 0 1 N N S -9.761  -19.466 -35.546 0.329  -0.773 -0.502 C06 IJ8 4  
IJ8 O01 O1 O 0 1 N N N -10.820 -19.855 -37.657 1.451  1.271  0.233  O01 IJ8 5  
IJ8 O04 O2 O 0 1 N N N -8.047  -20.358 -36.944 -1.849 0.002  0.015  O04 IJ8 6  
IJ8 O07 O3 O 0 1 N N N -10.821 -20.337 -35.282 1.446  -1.275 0.234  O07 IJ8 7  
IJ8 H1  H1 H 0 1 N N N -10.228 -17.930 -37.063 0.343  1.155  -1.521 H1  IJ8 8  
IJ8 H2  H2 H 0 1 N N N -8.504  -19.306 -38.669 -0.820 1.324  1.265  H2  IJ8 9  
IJ8 H3  H3 H 0 1 N N N -7.846  -18.329 -37.312 -1.431 2.032  -0.262 H3  IJ8 10 
IJ8 H4  H4 H 0 1 N N N -8.676  -21.338 -35.218 -1.436 -2.028 -0.264 H4  IJ8 11 
IJ8 H5  H5 H 0 1 N N N -7.691  -19.859 -34.955 -0.823 -1.326 1.263  H5  IJ8 12 
IJ8 H6  H6 H 0 1 N N N -9.678  -18.621 -34.847 0.340  -1.154 -1.523 H6  IJ8 13 
IJ8 H7  H7 H 0 1 N N N -11.693 -19.723 -37.306 1.501  2.237  0.266  H7  IJ8 14 
IJ8 H8  H8 H 0 1 N N N -10.757 -20.653 -34.388 1.494  -2.240 0.266  H8  IJ8 15 
# 
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 
IJ8 O01 C02 SING N N 1  
IJ8 C03 C02 SING N N 2  
IJ8 C03 O04 SING N N 3  
IJ8 C02 C06 SING N N 4  
IJ8 O04 C05 SING N N 5  
IJ8 C05 C06 SING N N 6  
IJ8 C06 O07 SING N N 7  
IJ8 C02 H1  SING N N 8  
IJ8 C03 H2  SING N N 9  
IJ8 C03 H3  SING N N 10 
IJ8 C05 H4  SING N N 11 
IJ8 C05 H5  SING N N 12 
IJ8 C06 H6  SING N N 13 
IJ8 O01 H7  SING N N 14 
IJ8 O07 H8  SING N N 15 
# 
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 
IJ8 InChI            InChI                1.06  "InChI=1S/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2/t3-,4+" 
IJ8 InChIKey         InChI                1.06  SSYDTHANSGMJTP-ZXZARUISSA-N                           
IJ8 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1COC[C@@H]1O"                                 
IJ8 SMILES           CACTVS               3.385 "O[CH]1COC[CH]1O"                                     
IJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H]([C@H](CO1)O)O"                               
IJ8 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(CO1)O)O"                                       
# 
_pdbx_chem_comp_identifier.comp_id           IJ8 
_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        "(3~{S},4~{R})-oxolane-3,4-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 
IJ8 "Create component"  2022-03-22 PDBE 
IJ8 "Modify descriptor" 2022-08-22 RCSB 
IJ8 "Initial release"   2023-03-29 RCSB 
# 
