data_PBW
# 
_chem_comp.id                                    PBW 
_chem_comp.name                                  "(1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-04-20 
_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                        194.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBW 
_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        6YQC 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
PBW "O4'"  O1  O 0 1 N N N N N N 11.331 11.460 14.876 -0.308 -2.729 -0.196 O1     PBW 1  
PBW O7     O2  O 0 1 N N N N N N 10.042 9.646  10.509 -1.788 1.871  -0.159 O7     PBW 2  
PBW "C1'"  C1  C 0 1 N N R N N N 10.781 11.966 10.627 0.582  1.409  -0.245 "C1'"  PBW 3  
PBW "C2'"  C2  C 0 1 N N N N N N 11.186 13.119 11.561 1.663  0.440  0.241  "C2'"  PBW 4  
PBW "O2'"  O3  O 0 1 N N N N N N 12.043 14.067 10.859 2.934  0.854  -0.263 "O2'"  PBW 5  
PBW "C3'"  C3  C 0 1 N N S N N N 11.856 12.651 12.873 1.348  -0.970 -0.264 "C3'"  PBW 6  
PBW "O3'"  O4  O 0 1 N N N N N N 12.154 13.768 13.713 2.357  -1.874 0.189  "O3'"  PBW 7  
PBW "C4'"  C4  C 0 1 N N R N N N 10.887 11.708 13.547 -0.014 -1.412 0.275  "C4'"  PBW 8  
PBW "C5'"  C5  C 0 1 N N N N N N 10.768 10.472 12.680 -1.094 -0.444 -0.210 "C5'"  PBW 9  
PBW "O6'"  O5  O 0 1 N N N N N N 8.698  9.696  13.814 -3.479 -0.052 -0.217 "O6'"  PBW 10 
PBW "C6'"  C6  C 0 1 N N N N N N 10.016 9.318  13.410 -2.456 -0.886 0.329  "C6'"  PBW 11 
PBW "C7'"  C7  C 0 1 N N S N N N 10.098 10.829 11.365 -0.779 0.966  0.295  "C7'"  PBW 12 
PBW H1     H1  H 0 1 N N N N N N 11.379 12.280 15.353 0.337  -3.397 0.074  H1     PBW 13 
PBW HO7    H2  H 0 1 N N N N N N 9.614  8.937  10.975 -1.653 2.785  0.125  HO7    PBW 14 
PBW "H1'1" H3  H 0 0 N N N N N N 11.656 11.598 10.072 0.558  1.410  -1.334 "H1'1" PBW 15 
PBW "H2'"  H5  H 0 1 N N N N N N 10.261 13.643 11.844 1.686  0.439  1.330  "H2'"  PBW 16 
PBW "HO2'" H6  H 0 0 N N N N N N 12.285 14.772 11.448 3.668  0.284  0.005  "HO2'" PBW 17 
PBW "H3'"  H7  H 0 1 N N N N N N 12.777 12.104 12.623 1.324  -0.968 -1.354 "H3'"  PBW 18 
PBW "HO3'" H8  H 0 0 N N N N N N 12.565 13.462 14.513 3.248  -1.655 -0.116 "HO3'" PBW 19 
PBW "H4'"  H9  H 0 1 N N N N N N 9.902  12.197 13.580 0.010  -1.413 1.365  "H4'"  PBW 20 
PBW "H5'"  H10 H 0 1 N N N N N N 11.784 10.115 12.457 -1.118 -0.442 -1.300 "H5'"  PBW 21 
PBW "HO6'" H11 H 0 0 N N N N N N 8.279  8.965  14.253 -4.371 -0.275 0.082  "HO6'" PBW 22 
PBW "H6'2" H12 H 0 0 N N N N N N 9.943  8.457  12.729 -2.641 -1.922 0.044  "H6'2" PBW 23 
PBW "H6'1" H13 H 0 0 N N N N N N 10.591 9.031  14.303 -2.461 -0.803 1.416  "H6'1" PBW 24 
PBW "H7'"  H14 H 0 1 N N N N N N 9.069  11.146 11.589 -0.756 0.965  1.385  "H7'"  PBW 25 
PBW "O1'"  O6  O 0 1 N Y N N N N 9.791  12.506 9.767  0.876  2.725  0.227  O2     PBW 26 
PBW H2     H15 H 0 1 N N N N N N 10.160 13.229 9.273  1.727  3.071  -0.077 H2     PBW 27 
# 
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 
PBW O7    "C7'"  SING N N 1  
PBW "C1'" "C7'"  SING N N 2  
PBW "C1'" "C2'"  SING N N 3  
PBW "O2'" "C2'"  SING N N 4  
PBW "C7'" "C5'"  SING N N 5  
PBW "C2'" "C3'"  SING N N 6  
PBW "C5'" "C6'"  SING N N 7  
PBW "C5'" "C4'"  SING N N 8  
PBW "C3'" "C4'"  SING N N 9  
PBW "C3'" "O3'"  SING N N 10 
PBW "C6'" "O6'"  SING N N 11 
PBW "C4'" "O4'"  SING N N 12 
PBW "O4'" H1     SING N N 13 
PBW O7    HO7    SING N N 14 
PBW "C1'" "H1'1" SING N N 15 
PBW "C2'" "H2'"  SING N N 16 
PBW "O2'" "HO2'" SING N N 17 
PBW "C3'" "H3'"  SING N N 18 
PBW "O3'" "HO3'" SING N N 19 
PBW "C4'" "H4'"  SING N N 20 
PBW "C5'" "H5'"  SING N N 21 
PBW "O6'" "HO6'" SING N N 22 
PBW "C6'" "H6'2" SING N N 23 
PBW "C6'" "H6'1" SING N N 24 
PBW "C7'" "H7'"  SING N N 25 
PBW "C1'" "O1'"  SING N N 26 
PBW "O1'" H2     SING N N 27 
# 
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 
PBW InChI            InChI                1.03  "InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4+,5+,6-,7-" 
PBW InChIKey         InChI                1.03  QFYQIWDMMSKNFF-VQPJZGIOSA-N                                                       
PBW SMILES_CANONICAL CACTVS               3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O"                              
PBW SMILES           CACTVS               3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O"                                       
PBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C1[C@H]([C@@H](C(C([C@H]1O)O)O)O)O)O"                                          
PBW SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(C1O)O)O)O)O)O"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PBW 
_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~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PBW "Create component" 2020-04-20 PDBE 
PBW "Initial release"  2021-04-28 RCSB 
PBW "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            PBW 
_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               "C1'" 
_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      ? 
# 
