data_AH2
#

_chem_comp.id                                   AH2
_chem_comp.name                                 1-deoxy-alpha-D-mannopyranose
_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                        "1,5-Anhydromannitol; 1-deoxy-alpha-D-mannose; 1-deoxy-D-mannose; 1-deoxy-mannose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-01-13
_chem_comp.pdbx_modified_date                   2020-07-17
_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                    AH2
_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       5MUC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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  AH2  "1,5-Anhydromannitol"      PDB  ?  
2  AH2  1-deoxy-alpha-D-mannose    PDB  ?  
3  AH2  1-deoxy-D-mannose          PDB  ?  
4  AH2  1-deoxy-mannose            PDB  ?  
#   #
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
AH2  O3   O3   O  0  1  N  N  N  -19.296  -8.312  -11.288  -2.485  -1.245   0.023  O3   AH2   1  
AH2  C4   C4   C  0  1  N  N  S  -20.884  -6.512  -11.525  -0.098  -0.921  -0.205  C4   AH2   2  
AH2  C5   C5   C  0  1  N  N  R  -21.284  -5.340  -12.417   1.069  -0.057   0.278  C5   AH2   3  
AH2  O4   O4   O  0  1  N  N  N  -21.997  -7.382  -11.361   0.175  -2.295   0.078  O4   AH2   4  
AH2  C6   C6   C  0  1  N  N  N  -22.415  -4.518  -11.848   2.337  -0.438  -0.488  C6   AH2   5  
AH2  O5   O5   O  0  1  N  N  N  -20.145  -4.484  -12.530   0.768   1.321   0.047  O5   AH2   6  
AH2  O6   O6   O  0  1  N  N  N  -22.111  -4.046  -10.542   3.450   0.285   0.043  O6   AH2   7  
AH2  C3   C3   C  0  1  N  N  R  -19.719  -7.263  -12.151  -1.377  -0.493   0.522  C3   AH2   8  
AH2  C2   C2   C  0  1  N  N  R  -18.557  -6.323  -12.434  -1.617   0.999   0.275  C2   AH2   9  
AH2  O2   O2   O  0  1  N  N  N  -17.972  -5.888  -11.207  -1.828   1.224  -1.121  O2   AH2  10  
AH2  C1   C1   C  0  1  N  N  N  -19.058  -5.121  -13.211  -0.390   1.790   0.740  C1   AH2  11  
AH2  HO3  H32  H  0  1  N  Y  N  -20.026  -8.895  -11.116  -3.329  -1.025   0.440  HO3  AH2  12  
AH2  H4   H41  H  0  1  N  N  N  -20.566  -6.118  -10.548  -0.229  -0.789  -1.279  H4   AH2  13  
AH2  H5   H5   H  0  1  N  N  N  -21.575  -5.724  -13.406   1.226  -0.221   1.344  H5   AH2  14  
AH2  HO4  H42  H  0  1  N  Y  N  -21.750  -8.112  -10.806  -0.525  -2.901  -0.200  HO4  AH2  15  
AH2  H61  H61  H  0  1  N  N  N  -22.596  -3.656  -12.506   2.517  -1.508  -0.384  H61  AH2  16  
AH2  H62  H62  H  0  1  N  N  N  -23.321  -5.140  -11.801   2.213  -0.191  -1.542  H62  AH2  17  
AH2  HO6  H63  H  0  1  N  N  N  -22.840  -3.534  -10.212   4.290   0.093  -0.397  HO6  AH2  18  
AH2  H3   H31  H  0  1  N  N  N  -20.058  -7.688  -13.107  -1.266  -0.674   1.591  H3   AH2  19  
AH2  H2   H21  H  0  1  N  N  N  -17.810  -6.854  -13.042  -2.495   1.324   0.832  H2   AH2  20  
AH2  HO2  H22  H  0  1  N  Y  N  -17.658  -6.641  -10.721  -1.986   2.150  -1.350  HO2  AH2  21  
AH2  H1   H12  H  0  1  N  N  N  -19.400  -5.451  -14.203  -0.253   1.650   1.813  H1   AH2  22  
AH2  H11  H11  H  0  1  N  N  N  -18.235  -4.400  -13.328  -0.537   2.849   0.527  H11  AH2  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
AH2  C1  O5   SING  N  N   1  
AH2  C1  C2   SING  N  N   2  
AH2  O5  C5   SING  N  N   3  
AH2  C2  C3   SING  N  N   4  
AH2  C2  O2   SING  N  N   5  
AH2  C5  C6   SING  N  N   6  
AH2  C5  C4   SING  N  N   7  
AH2  C3  C4   SING  N  N   8  
AH2  C3  O3   SING  N  N   9  
AH2  C6  O6   SING  N  N  10  
AH2  C4  O4   SING  N  N  11  
AH2  O3  HO3  SING  N  N  12  
AH2  C4  H4   SING  N  N  13  
AH2  C5  H5   SING  N  N  14  
AH2  O4  HO4  SING  N  N  15  
AH2  C6  H61  SING  N  N  16  
AH2  C6  H62  SING  N  N  17  
AH2  O6  HO6  SING  N  N  18  
AH2  C3  H3   SING  N  N  19  
AH2  C2  H2   SING  N  N  20  
AH2  O2  HO2  SING  N  N  21  
AH2  C1  H1   SING  N  N  22  
AH2  C1  H11  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
AH2  InChI             InChI                 1.03   "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1"  
AH2  InChIKey          InChI                 1.03   MPCAJMNYNOGXPB-KVTDHHQDSA-N  
AH2  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O"  
AH2  SMILES            CACTVS                3.385  "OC[CH]1OC[CH](O)[CH](O)[CH]1O"  
AH2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"  
AH2  SMILES            "OpenEye OEToolkits"  2.0.6  "C1C(C(C(C(O1)CO)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          AH2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)oxane-3,4,5-triol"
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
AH2  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
AH2  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
AH2  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AH2  "Create component"          2017-01-13  EBI   
AH2  "Initial release"           2018-02-14  RCSB  
AH2  "Other modification"        2020-07-03  RCSB  
AH2  "Modify name"               2020-07-17  RCSB  
AH2  "Modify synonyms"           2020-07-17  RCSB  
AH2  "Modify internal type"      2020-07-17  RCSB  
AH2  "Modify linking type"       2020-07-17  RCSB  
AH2  "Modify atom id"            2020-07-17  RCSB  
AH2  "Modify component atom id"  2020-07-17  RCSB  
AH2  "Modify leaving atom flag"  2020-07-17  RCSB  
##
