data_SOL
#

_chem_comp.id                                   SOL
_chem_comp.name                                 L-sorbose
_chem_comp.type                                 L-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-05-14
_chem_comp.pdbx_modified_date                   2020-06-24
_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                       180.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SOL
_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       3AI3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
SOL  C1   C1   C  0  1  N  N  N  43.179  135.304  114.113  -2.731  -0.973  -0.663  C1   SOL   1  
SOL  O1   O1   O  0  1  N  N  N  42.291  134.305  113.610  -4.007  -1.041  -0.024  O1   SOL   2  
SOL  C2   C2   C  0  1  N  N  N  42.466  136.619  114.322  -1.968   0.215  -0.136  C2   SOL   3  
SOL  O2   O2   O  0  1  N  N  N  41.251  136.719  114.132  -2.465   0.929   0.701  O2   SOL   4  
SOL  C3   C3   C  0  1  N  N  S  43.290  137.783  114.830  -0.584   0.511  -0.653  C3   SOL   5  
SOL  O3   O3   O  0  1  N  N  N  44.569  137.312  115.303  -0.212   1.840  -0.284  O3   SOL   6  
SOL  C4   C4   C  0  1  N  N  R  43.623  138.933  113.866   0.410  -0.483  -0.048  C4   SOL   7  
SOL  O4   O4   O  0  1  N  N  N  43.141  140.143  114.455   0.314  -0.445   1.377  O4   SOL   8  
SOL  C5   C5   C  0  1  N  N  S  43.158  138.859  112.407   1.831  -0.106  -0.474  C5   SOL   9  
SOL  O5   O5   O  0  1  N  N  N  42.272  139.947  112.091   2.092   1.251  -0.113  O5   SOL  10  
SOL  C6   C6   C  0  1  N  N  N  44.366  138.921  111.478   2.834  -1.023   0.229  C6   SOL  11  
SOL  O6   O6   O  0  1  N  N  N  45.028  140.186  111.579   4.150  -0.750  -0.255  O6   SOL  12  
SOL  H11  H1   H  0  1  N  N  N  43.587  134.964  115.076  -2.172  -1.885  -0.456  H1   SOL  13  
SOL  H12  H1A  H  0  1  N  N  N  43.994  135.453  113.389  -2.869  -0.868  -1.739  H1A  SOL  14  
SOL  HO1  HO1  H  0  1  N  N  N  41.417  134.668  113.532  -4.554  -1.783  -0.315  HO1  SOL  15  
SOL  H3   H3   H  0  1  N  N  N  42.618  138.201  115.594  -0.574   0.419  -1.739  H3   SOL  16  
SOL  HO3  HO3  H  0  1  N  N  N  45.080  138.047  115.620  -0.199   1.995   0.670  HO3  SOL  17  
SOL  H4   H4   H  0  1  N  N  N  44.715  138.869  113.754   0.179  -1.488  -0.401  H4   SOL  18  
SOL  HO4  HO4  H  0  1  N  N  N  43.333  140.874  113.880   0.507   0.421   1.761  HO4  SOL  19  
SOL  H5   H5   H  0  1  N  N  N  42.620  137.910  112.269   1.929  -0.221  -1.554  H5   SOL  20  
SOL  HO5  HO5  H  0  1  N  N  N  41.998  139.880  111.184   2.023   1.427   0.835  HO5  SOL  21  
SOL  H61  H6   H  0  1  N  N  N  45.072  138.125  111.757   2.798  -0.844   1.304  H6   SOL  22  
SOL  H62  H6A  H  0  1  N  N  N  44.027  138.777  110.441   2.580  -2.063   0.026  H6A  SOL  23  
SOL  HO6  HO6  H  0  1  N  N  N  45.775  140.201  110.993   4.839  -1.296   0.148  HO6  SOL  24  
#   #
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
SOL  C1  O1   SING  N  N   1  
SOL  C1  C2   SING  N  N   2  
SOL  C2  O2   DOUB  N  N   3  
SOL  C2  C3   SING  N  N   4  
SOL  C3  O3   SING  N  N   5  
SOL  C3  C4   SING  N  N   6  
SOL  C4  O4   SING  N  N   7  
SOL  C4  C5   SING  N  N   8  
SOL  C5  O5   SING  N  N   9  
SOL  C5  C6   SING  N  N  10  
SOL  C6  O6   SING  N  N  11  
SOL  C1  H11  SING  N  N  12  
SOL  C1  H12  SING  N  N  13  
SOL  O1  HO1  SING  N  N  14  
SOL  C3  H3   SING  N  N  15  
SOL  O3  HO3  SING  N  N  16  
SOL  C4  H4   SING  N  N  17  
SOL  O4  HO4  SING  N  N  18  
SOL  C5  H5   SING  N  N  19  
SOL  O5  HO5  SING  N  N  20  
SOL  C6  H61  SING  N  N  21  
SOL  C6  H62  SING  N  N  22  
SOL  O6  HO6  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
SOL  SMILES            ACDLabs               12.01  "O=C(C(O)C(O)C(O)CO)CO"  
SOL  SMILES_CANONICAL  CACTVS                3.370  "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO"  
SOL  SMILES            CACTVS                3.370  "OC[CH](O)[CH](O)[CH](O)C(=O)CO"  
SOL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O"  
SOL  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C(C(C(C(=O)CO)O)O)O)O"  
SOL  InChI             InChI                 1.03   "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1"  
SOL  InChIKey          InChI                 1.03   BJHIKXHVCXFQLS-OTWZMJIISA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
SOL  "SYSTEMATIC NAME"  ACDLabs               12.01  L-sorbose  
SOL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SOL  "Create component"   2010-05-14  PDBJ  
SOL  "Modify descriptor"  2011-06-04  RCSB  
SOL  "Modify atom id"     2020-06-24  RCSB  
##
