data_PSV
#

_chem_comp.id                                   PSV
_chem_comp.name                                 alpha-D-psicofuranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "alpha-D-psicose; D-psicose; psicose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-09-10
_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                       180.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PSV
_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       3ITO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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  PSV  alpha-D-psicose  PDB  ?  
2  PSV  D-psicose        PDB  ?  
3  PSV  psicose          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
PSV  C1   C1   C  0  1  N  N  N  -41.964  4.446  13.456   2.241  -0.499  -0.843  C1   PSV   1  
PSV  O1   O1   O  0  1  N  N  N  -40.637  4.844  13.752   2.753  -1.747  -0.371  O1   PSV   2  
PSV  C2   C2   C  0  1  N  N  S  -42.045  3.701  12.136   1.105  -0.035   0.071  C2   PSV   3  
PSV  O2   O2   O  0  1  N  Y  N  -41.255  2.525  12.185   1.588   0.114   1.408  O2   PSV   4  
PSV  C3   C3   C  0  1  N  N  R  -43.486  3.375  11.741   0.540   1.306  -0.435  C3   PSV   5  
PSV  O3   O3   O  0  1  N  N  N  -43.508  2.153  11.017   0.687   2.319   0.563  O3   PSV   6  
PSV  C4   C4   C  0  1  N  N  S  -43.873  4.528  10.812  -0.957   1.012  -0.696  C4   PSV   7  
PSV  O4   O4   O  0  1  N  N  N  -44.789  4.080   9.824  -1.775   2.100  -0.260  O4   PSV   8  
PSV  C5   C5   C  0  1  N  N  R  -42.544  4.910  10.167  -1.199  -0.247   0.176  C5   PSV   9  
PSV  O5   O5   O  0  1  N  N  N  -41.516  4.557  11.110   0.033  -0.992   0.043  O5   PSV  10  
PSV  C6   C6   C  0  1  N  N  N  -42.405  6.388   9.876  -2.380  -1.056  -0.362  C6   PSV  11  
PSV  O6   O6   O  0  1  N  N  N  -41.453  6.612   8.846  -2.654  -2.144   0.523  O6   PSV  12  
PSV  H11  H1   H  0  1  N  N  N  -42.597  5.344  13.395   3.037   0.245  -0.841  H11  PSV  13  
PSV  H12  H1A  H  0  1  N  N  N  -42.322  3.784  14.258   1.862  -0.623  -1.858  H12  PSV  14  
PSV  HO1  HO1  H  0  1  N  Y  N  -40.622  5.306  14.582   3.478  -2.102  -0.904  HO1  PSV  15  
PSV  HO2  HO2  H  0  1  N  Y  N  -41.314  2.068  11.354   1.954  -0.697   1.787  HO2  PSV  16  
PSV  H3   H3   H  0  1  N  N  N  -44.162  3.268  12.602   1.037   1.606  -1.357  H3   PSV  17  
PSV  HO3  HO3  H  0  1  N  Y  N  -44.402  1.947  10.770   0.347   3.184   0.298  HO3  PSV  18  
PSV  H4   H4   H  0  1  N  N  N  -44.362  5.364  11.334  -1.133   0.795  -1.750  H4   PSV  19  
PSV  HO4  HO4  H  0  1  N  Y  N  -45.021  4.804   9.255  -2.721   1.963  -0.403  HO4  PSV  20  
PSV  H5   H5   H  0  1  N  N  N  -42.474  4.386   9.202  -1.366   0.033   1.216  H5   PSV  21  
PSV  H61  H6   H  0  1  N  N  N  -43.380  6.784   9.555  -3.258  -0.415  -0.433  H61  PSV  22  
PSV  H62  H6A  H  0  1  N  N  N  -42.073  6.904  10.789  -2.134  -1.445  -1.351  H62  PSV  23  
PSV  HO6  HO6  H  0  1  N  Y  N  -41.380  7.544   8.678  -3.393  -2.702   0.243  HO6  PSV  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
PSV  C2  C1   SING  N  N   1  
PSV  C1  O1   SING  N  N   2  
PSV  C1  H11  SING  N  N   3  
PSV  C1  H12  SING  N  N   4  
PSV  O1  HO1  SING  N  N   5  
PSV  O5  C2   SING  N  N   6  
PSV  C3  C2   SING  N  N   7  
PSV  C2  O2   SING  N  N   8  
PSV  O2  HO2  SING  N  N   9  
PSV  C4  C3   SING  N  N  10  
PSV  O3  C3   SING  N  N  11  
PSV  C3  H3   SING  N  N  12  
PSV  O3  HO3  SING  N  N  13  
PSV  O4  C4   SING  N  N  14  
PSV  C5  C4   SING  N  N  15  
PSV  C4  H4   SING  N  N  16  
PSV  O4  HO4  SING  N  N  17  
PSV  C6  C5   SING  N  N  18  
PSV  C5  O5   SING  N  N  19  
PSV  C5  H5   SING  N  N  20  
PSV  O6  C6   SING  N  N  21  
PSV  C6  H61  SING  N  N  22  
PSV  C6  H62  SING  N  N  23  
PSV  O6  HO6  SING  N  N  24  
#   #
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
PSV  SMILES            ACDLabs               11.02  "OC1C(O)C(OC1(O)CO)CO"  
PSV  SMILES_CANONICAL  CACTVS                3.352  "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O"  
PSV  SMILES            CACTVS                3.352  "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O"  
PSV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O"  
PSV  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C1C(C(C(O1)(CO)O)O)O)O"  
PSV  InChI             InChI                 1.03   "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1"  
PSV  InChIKey          InChI                 1.03   RFSUNEUAIZKAJO-KAZBKCHUSA-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
PSV  "SYSTEMATIC NAME"                      ACDLabs               11.02  alpha-D-psicofuranose  
PSV  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.6.1  "(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol"  
PSV  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DPsifa  
PSV  "COMMON NAME"                          GMML                  1.0    a-D-psicofuranose  
PSV  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    a-D-Psif  
PSV  "SNFG CARBOHYDRATE SYMBOL"             GMML                  1.0    Psi  
#   #
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
PSV  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
PSV  "CARBOHYDRATE RING"                    furanose  PDB  ?  
PSV  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
PSV  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  ketose    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
PSV  "Create component"          2009-09-10  PDBJ  
PSV  "Modify descriptor"         2011-06-04  RCSB  
PSV  "Other modification"        2019-08-12  RCSB  
PSV  "Other modification"        2019-12-19  RCSB  
PSV  "Other modification"        2020-07-03  RCSB  
PSV  "Modify synonyms"           2020-07-17  RCSB  
PSV  "Modify atom id"            2020-07-17  RCSB  
PSV  "Modify component atom id"  2020-07-17  RCSB  
##
