data_A1IVP
# 
_chem_comp.id                                    A1IVP 
_chem_comp.name                                  2.5-anhydro-D-mannitol 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)oxolane-3,4-diol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-03 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        164.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVP 
_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        9HKK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IVP C02  C1  C 0 1 N N N N N N 51.763 -29.167 66.075 2.266  -0.751 0.579  C02  A1IVP 1  
A1IVP C03  C2  C 0 1 N N R N N N 52.065 -30.596 66.564 1.182  -0.189 -0.343 C03  A1IVP 2  
A1IVP C04  C3  C 0 1 N N S N N N 52.622 -31.470 65.390 0.804  1.240  0.105  C04  A1IVP 3  
A1IVP C06  C4  C 0 1 N N S N N N 52.284 -32.927 65.891 -0.735 1.253  -0.101 C06  A1IVP 4  
A1IVP C08  C5  C 0 1 N N R N N N 51.107 -32.801 66.403 -1.092 -0.214 0.250  C08  A1IVP 5  
A1IVP C09  C6  C 0 1 N N N N N N 50.915 -33.741 67.553 -2.398 -0.621 -0.433 C09  A1IVP 6  
A1IVP O01  O1  O 0 1 N N N N N N 51.369 -28.399 67.178 2.686  -2.029 0.096  O01  A1IVP 7  
A1IVP O05  O2  O 0 1 N N N N N N 53.918 -31.302 65.244 1.440  2.216  -0.722 O05  A1IVP 8  
A1IVP O07  O3  O 0 1 N N N N N N 52.268 -33.877 64.751 -1.367 2.166  0.798  O07  A1IVP 9  
A1IVP O10  O4  O 0 1 N N N N N N 49.627 -34.279 67.450 -2.770 -1.933 -0.006 O10  A1IVP 10 
A1IVP O11  O5  O 0 1 N N N N N N 50.979 -31.209 66.935 0.002  -0.997 -0.255 O11  A1IVP 11 
A1IVP H021 H1  H 0 0 N N N N N N 50.953 -29.192 65.331 3.118  -0.071 0.595  H021 A1IVP 12 
A1IVP H022 H2  H 0 0 N N N N N N 52.665 -28.731 65.621 1.867  -0.858 1.587  H022 A1IVP 13 
A1IVP H031 H3  H 0 0 N N N N N N 52.822 -30.551 67.361 1.543  -0.172 -1.371 H031 A1IVP 14 
A1IVP H041 H4  H 0 0 N N N N N N 52.050 -31.259 64.474 1.057  1.398  1.153  H041 A1IVP 15 
A1IVP H061 H5  H 0 0 N N N N N N 53.044 -33.234 66.625 -0.992 1.482  -1.135 H061 A1IVP 16 
A1IVP H081 H6  H 0 0 N N N N N N 50.307 -32.961 65.665 -1.176 -0.335 1.330  H081 A1IVP 17 
A1IVP H091 H7  H 0 0 N N N N N N 51.019 -33.197 68.503 -3.184 0.085  -0.164 H091 A1IVP 18 
A1IVP H092 H8  H 0 0 N N N N N N 51.663 -34.547 67.508 -2.260 -0.616 -1.514 H092 A1IVP 19 
A1IVP H011 H9  H 0 0 N N N N N N 51.178 -27.512 66.895 3.374  -2.446 0.632  H011 A1IVP 20 
A1IVP H051 H10 H 0 0 N N N N N N 54.229 -31.842 64.527 2.406  2.188  -0.693 H051 A1IVP 21 
A1IVP H071 H11 H 0 0 N N N N N N 52.063 -34.749 65.068 -2.329 2.207  0.706  H071 A1IVP 22 
A1IVP H101 H12 H 0 0 N N N N N N 49.476 -34.881 68.169 -3.592 -2.257 -0.400 H101 A1IVP 23 
# 
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 
A1IVP C02 O01  SING N N 1  
A1IVP C03 C02  SING N N 2  
A1IVP C04 C03  SING N N 3  
A1IVP O05 C04  SING N N 4  
A1IVP C06 C04  SING N N 5  
A1IVP O07 C06  SING N N 6  
A1IVP C08 C06  SING N N 7  
A1IVP O10 C09  SING N N 8  
A1IVP C09 C08  SING N N 9  
A1IVP O11 C08  SING N N 10 
A1IVP C03 O11  SING N N 11 
A1IVP C02 H021 SING N N 12 
A1IVP C02 H022 SING N N 13 
A1IVP C03 H031 SING N N 14 
A1IVP C04 H041 SING N N 15 
A1IVP C06 H061 SING N N 16 
A1IVP C08 H081 SING N N 17 
A1IVP C09 H091 SING N N 18 
A1IVP C09 H092 SING N N 19 
A1IVP O01 H011 SING N N 20 
A1IVP O05 H051 SING N N 21 
A1IVP O07 H071 SING N N 22 
A1IVP O10 H101 SING N N 23 
# 
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 
A1IVP InChI            InChI                1.06  "InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" 
A1IVP InChIKey         InChI                1.06  MCHWWJLLPNDHGL-KVTDHHQDSA-N                                                   
A1IVP SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O"                                         
A1IVP SMILES           CACTVS               3.385 "OC[CH]1O[CH](CO)[CH](O)[CH]1O"                                               
A1IVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O"                                     
A1IVP SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(O1)CO)O)O)O"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IVP 
_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        "(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)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 
A1IVP "Create component" 2024-12-03 PDBE 
A1IVP "Initial release"  2025-12-17 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IVP 
_pdbx_chem_comp_synonyms.name         "(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)oxolane-3,4-diol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
