data_Y9Y
#

_chem_comp.id                                   Y9Y
_chem_comp.name                                 paranitrophenyl-alpha-L-galactopyranoside
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-12
_chem_comp.pdbx_modified_date                   2022-02-04
_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                       301.249
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y9Y
_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       7LNP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
Y9Y  C1     C1   C   0  1  N  N  S  103.315  -39.998  -85.274  -1.291   0.690   0.868  C1     Y9Y   1  
Y9Y  C2     C2   C   0  1  N  N  S  103.396  -41.048  -86.372  -2.714   1.232   0.707  C2     Y9Y   2  
Y9Y  O2     O1   O   0  1  N  N  N  104.640  -40.942  -87.059  -2.684   2.660   0.704  O2     Y9Y   3  
Y9Y  C3     C3   C   0  1  N  N  R  103.224  -42.421  -85.754  -3.297   0.729  -0.617  C3     Y9Y   4  
Y9Y  O3     O2   O   0  1  N  N  N  103.246  -43.419  -86.773  -4.651   1.169  -0.741  O3     Y9Y   5  
Y9Y  C4     C4   C   0  1  N  N  S  101.918  -42.481  -84.985  -3.252  -0.802  -0.633  C4     Y9Y   6  
Y9Y  O4     O3   O   0  1  N  N  N  100.823  -42.304  -85.879  -4.077  -1.315   0.415  O4     Y9Y   7  
Y9Y  C5     C5   C   0  1  N  N  S  101.885  -41.373  -83.939  -1.808  -1.265  -0.421  C5     Y9Y   8  
Y9Y  C6     C6   C   0  1  N  N  N  100.559  -41.294  -83.218  -1.764  -2.793  -0.376  C6     Y9Y   9  
Y9Y  O6     O4   O   0  1  N  N  N  100.564  -40.265  -82.232  -0.405  -3.228  -0.295  O6     Y9Y  10  
Y9Y  O5     O5   O   0  1  N  N  N  102.089  -40.092  -84.574  -1.317  -0.737   0.813  O5     Y9Y  11  
Y9Y  O1     O6   O   0  1  N  N  N  104.404  -40.229  -84.403  -0.468   1.193  -0.187  O1     Y9Y  12  
Y9Y  "C1'"  C7   C   0  1  Y  N  N  105.500  -39.394  -84.525   0.855   0.890  -0.135  "C1'"  Y9Y  13  
Y9Y  "C2'"  C8   C   0  1  Y  N  N  105.294  -38.033  -84.677   1.351   0.120   0.907  "C2'"  Y9Y  14  
Y9Y  "C3'"  C9   C   0  1  Y  N  N  106.372  -37.181  -84.791   2.696  -0.191   0.955  "C3'"  Y9Y  15  
Y9Y  "C4'"  C10  C   0  1  Y  N  N  107.655  -37.718  -84.733   3.548   0.264  -0.034  "C4'"  Y9Y  16  
Y9Y  "C5'"  C11  C   0  1  Y  N  N  107.872  -39.083  -84.572   3.057   1.032  -1.073  "C5'"  Y9Y  17  
Y9Y  "C6'"  C12  C   0  1  Y  N  N  106.780  -39.918  -84.454   1.712   1.346  -1.126  "C6'"  Y9Y  18  
Y9Y  "N1'"  N1   N   1  1  N  N  N  108.802  -36.826  -84.853   4.989  -0.071   0.020  "N1'"  Y9Y  19  
Y9Y  "O2'"  O7   O   0  1  N  N  N  108.599  -35.621  -84.865   5.423  -0.748   0.935  "O2'"  Y9Y  20  
Y9Y  "O3'"  O8   O  -1  1  N  N  N  109.913  -37.323  -84.949   5.740   0.329  -0.851  "O3'"  Y9Y  21  
Y9Y  H1     H1   H   0  1  N  N  N  103.408  -39.004  -85.735  -0.887   1.010   1.828  H1     Y9Y  22  
Y9Y  H2     H2   H   0  1  N  N  N  102.569  -40.877  -87.076  -3.332   0.881   1.534  H2     Y9Y  23  
Y9Y  H3     H3   H   0  1  N  N  N  104.721  -40.074  -87.436  -2.326   3.048   1.514  H3     Y9Y  24  
Y9Y  H4     H4   H   0  1  N  N  N  104.051  -42.592  -85.050  -2.708   1.120  -1.446  H4     Y9Y  25  
Y9Y  H5     H5   H   0  1  N  N  N  103.138  -44.277  -86.379  -4.755   2.130  -0.731  H5     Y9Y  26  
Y9Y  H6     H6   H   0  1  N  N  N  101.844  -43.454  -84.478  -3.614  -1.167  -1.595  H6     Y9Y  27  
Y9Y  H7     H7   H   0  1  N  N  N  100.008  -42.342  -85.393  -5.006  -1.057   0.346  H7     Y9Y  28  
Y9Y  H8     H8   H   0  1  N  N  N  102.682  -41.557  -83.203  -1.188  -0.907  -1.243  H8     Y9Y  29  
Y9Y  H9     H9   H   0  1  N  N  N   99.765  -41.084  -83.950  -2.311  -3.148   0.497  H9     Y9Y  30  
Y9Y  H10    H10  H   0  1  N  N  N  100.360  -42.258  -82.728  -2.221  -3.197  -1.280  H10    Y9Y  31  
Y9Y  H11    H11  H   0  1  N  N  N   99.720  -40.239  -81.796  -0.301  -4.189  -0.263  H11    Y9Y  32  
Y9Y  H12    H12  H   0  1  N  N  N  104.289  -37.639  -84.706   0.686  -0.236   1.681  H12    Y9Y  33  
Y9Y  H13    H13  H   0  1  N  N  N  106.224  -36.119  -84.923   3.083  -0.791   1.766  H13    Y9Y  34  
Y9Y  H14    H14  H   0  1  N  N  N  108.875  -39.481  -84.540   3.724   1.387  -1.845  H14    Y9Y  35  
Y9Y  H15    H15  H   0  1  N  N  N  106.923  -40.978  -84.307   1.328   1.942  -1.940  H15    Y9Y  36  
#   #
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
Y9Y  O2     C2     SING  N  N   1  
Y9Y  O3     C3     SING  N  N   2  
Y9Y  C2     C3     SING  N  N   3  
Y9Y  C2     C1     SING  N  N   4  
Y9Y  O4     C4     SING  N  N   5  
Y9Y  C3     C4     SING  N  N   6  
Y9Y  C1     O5     SING  N  N   7  
Y9Y  C1     O1     SING  N  N   8  
Y9Y  C4     C5     SING  N  N   9  
Y9Y  "O3'"  "N1'"  SING  N  N  10  
Y9Y  "O2'"  "N1'"  DOUB  N  N  11  
Y9Y  "N1'"  "C4'"  SING  N  N  12  
Y9Y  "C3'"  "C4'"  DOUB  Y  N  13  
Y9Y  "C3'"  "C2'"  SING  Y  N  14  
Y9Y  "C4'"  "C5'"  SING  Y  N  15  
Y9Y  "C2'"  "C1'"  DOUB  Y  N  16  
Y9Y  O5     C5     SING  N  N  17  
Y9Y  "C5'"  "C6'"  DOUB  Y  N  18  
Y9Y  "C1'"  "C6'"  SING  Y  N  19  
Y9Y  "C1'"  O1     SING  N  N  20  
Y9Y  C5     C6     SING  N  N  21  
Y9Y  C6     O6     SING  N  N  22  
Y9Y  C1     H1     SING  N  N  23  
Y9Y  C2     H2     SING  N  N  24  
Y9Y  O2     H3     SING  N  N  25  
Y9Y  C3     H4     SING  N  N  26  
Y9Y  O3     H5     SING  N  N  27  
Y9Y  C4     H6     SING  N  N  28  
Y9Y  O4     H7     SING  N  N  29  
Y9Y  C5     H8     SING  N  N  30  
Y9Y  C6     H9     SING  N  N  31  
Y9Y  C6     H10    SING  N  N  32  
Y9Y  O6     H11    SING  N  N  33  
Y9Y  "C2'"  H12    SING  N  N  34  
Y9Y  "C3'"  H13    SING  N  N  35  
Y9Y  "C5'"  H14    SING  N  N  36  
Y9Y  "C6'"  H15    SING  N  N  37  
#   #
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
Y9Y  InChI             InChI                 1.03   "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m0/s1"  
Y9Y  InChIKey          InChI                 1.03   IFBHRQDFSNCLOZ-MTVMDMGHSA-N  
Y9Y  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O"  
Y9Y  SMILES            CACTVS                3.385  "OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O"  
Y9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O"  
Y9Y  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          Y9Y
_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~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     Y9Y
_pdbx_chem_comp_synonyms.name        "(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y9Y  "Create component"  2021-02-12  RCSB  
Y9Y  "Initial release"   2022-02-09  RCSB  
##
