data_9PG
#

_chem_comp.id                                   9PG
_chem_comp.name                                 "4-nitrophenyl alpha-D-galactopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H15 N O8"
_chem_comp.mon_nstd_parent_comp_id              GLA
_chem_comp.pdbx_synonyms                        "4-nitrophenyl alpha-D-galactoside; 4-nitrophenyl D-galactoside; 4-nitrophenyl galactoside"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-05-22
_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                       301.249
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9PG
_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       4ZYR
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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  9PG  "4-nitrophenyl alpha-D-galactoside"  PDB  ?  
2  9PG  "4-nitrophenyl D-galactoside"        PDB  ?  
3  9PG  "4-nitrophenyl galactoside"          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
9PG  C6   C6   C   0  1  N  N  N   5.601  -37.584  17.241   1.955   2.803   0.363  C6   9PG   1  
9PG  C5   C5   C   0  1  N  N  R   6.248  -38.366  16.102   1.914   1.275   0.422  C5   9PG   2  
9PG  C4   C4   C   0  1  N  N  R   5.581  -38.020  14.767   3.335   0.732   0.598  C4   9PG   3  
9PG  C3   C3   C   0  1  N  N  S   6.229  -38.833  13.648   3.293  -0.799   0.596  C3   9PG   4  
9PG  C2   C2   C   0  1  N  N  R   6.193  -40.307  14.019   2.645  -1.279  -0.706  C2   9PG   5  
9PG  C1   C1   C   0  1  N  N  R   6.818  -40.498  15.392   1.250  -0.659  -0.831  C1   9PG   6  
9PG  O8   O8   O  -1  1  N  N  N  12.400  -42.939  18.920  -5.480   0.691  -0.998  O8   9PG   7  
9PG  N    N    N   1  1  N  N  N  11.348  -43.330  18.572  -5.040   0.079  -0.041  N    9PG   8  
9PG  O7   O7   O   0  1  N  N  N  10.982  -44.404  18.879  -5.788  -0.275   0.852  O7   9PG   9  
9PG  C9   C9   C   0  1  Y  N  N  10.503  -42.487  17.754  -3.595  -0.234   0.036  C9   9PG  10  
9PG  C14  C14  C   0  1  Y  N  N   9.124  -42.544  17.872  -3.097  -0.928   1.122  C14  9PG  11  
9PG  C13  C13  C   0  1  Y  N  N   8.333  -41.730  17.079  -1.749  -1.222   1.197  C13  9PG  12  
9PG  C12  C12  C   0  1  Y  N  N   8.923  -40.863  16.172  -0.895  -0.818   0.180  C12  9PG  13  
9PG  C11  C11  C   0  1  Y  N  N  10.300  -40.811  16.058  -1.398  -0.122  -0.909  C11  9PG  14  
9PG  C10  C10  C   0  1  Y  N  N  11.090  -41.623  16.850  -2.748   0.164  -0.981  C10  9PG  15  
9PG  O1   O1   O   0  1  N  N  N   8.136  -40.038  15.366   0.431  -1.105   0.251  O1   9PG  16  
9PG  O2   O2   O   0  1  N  N  N   6.901  -41.041  13.053   2.534  -2.704  -0.687  O2   9PG  17  
9PG  O3   O3   O   0  1  N  N  N   5.508  -38.661  12.460   4.623  -1.314   0.686  O3   9PG  18  
9PG  O4   O4   O   0  1  N  N  N   4.224  -38.341  14.820   4.157   1.189  -0.478  O4   9PG  19  
9PG  O5   O5   O   0  1  N  N  N   6.113  -39.740  16.328   1.358   0.765  -0.792  O5   9PG  20  
9PG  O6   O6   O   0  1  N  N  N   4.204  -37.632  17.138   0.621   3.313   0.315  O6   9PG  21  
9PG  H61  H1   H   0  1  N  N  N   5.908  -38.023  18.202   2.459   3.188   1.249  H61  9PG  22  
9PG  H62  H2   H   0  1  N  N  N   5.932  -36.536  17.194   2.497   3.118  -0.529  H62  9PG  23  
9PG  H5   H3   H   0  1  N  N  N   7.311  -38.089  16.045   1.298   0.960   1.264  H5   9PG  24  
9PG  H4   H4   H   0  1  N  N  N   5.724  -36.949  14.562   3.745   1.085   1.544  H4   9PG  25  
9PG  H3   H5   H   0  1  N  N  N   7.274  -38.513  13.526   2.707  -1.148   1.446  H3   9PG  26  
9PG  H2   H6   H   0  1  N  N  N   5.144  -40.637  14.058   3.257  -0.971  -1.553  H2   9PG  27  
9PG  H1   H7   H   0  1  N  N  N   6.785  -41.566  15.653   0.801  -0.964  -1.777  H1   9PG  28  
9PG  H8   H8   H   0  1  N  N  N   8.668  -43.220  18.580  -3.761  -1.242   1.914  H8   9PG  29  
9PG  H9   H9   H   0  1  N  N  N   7.257  -41.770  17.167  -1.360  -1.764   2.046  H9   9PG  30  
9PG  H10  H10  H   0  1  N  N  N  10.758  -40.136  15.350  -0.736   0.193  -1.702  H10  9PG  31  
9PG  H11  H11  H   0  1  N  N  N  12.166  -41.582  16.762  -3.140   0.706  -1.829  H11  9PG  32  
9PG  HO2  H12  H   0  1  N  Y  N   6.882  -41.964  13.279   2.131  -3.077  -1.483  HO2  9PG  33  
9PG  HO3  H13  H   0  1  N  Y  N   5.520  -37.744  12.212   4.672  -2.280   0.683  HO3  9PG  34  
9PG  HO4  H14  H   0  1  N  Y  N   3.807  -37.842  15.513   5.073   0.882  -0.431  HO4  9PG  35  
9PG  HO6  H15  H   0  1  N  Y  N   3.816  -37.141  17.853   0.571   4.278   0.275  HO6  9PG  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
9PG  O3   C3   SING  N  N   1  
9PG  O2   C2   SING  N  N   2  
9PG  C3   C2   SING  N  N   3  
9PG  C3   C4   SING  N  N   4  
9PG  C2   C1   SING  N  N   5  
9PG  C4   O4   SING  N  N   6  
9PG  C4   C5   SING  N  N   7  
9PG  O1   C1   SING  N  N   8  
9PG  O1   C12  SING  N  N   9  
9PG  C1   O5   SING  N  N  10  
9PG  C11  C12  DOUB  Y  N  11  
9PG  C11  C10  SING  Y  N  12  
9PG  C5   O5   SING  N  N  13  
9PG  C5   C6   SING  N  N  14  
9PG  C12  C13  SING  Y  N  15  
9PG  C10  C9   DOUB  Y  N  16  
9PG  C13  C14  DOUB  Y  N  17  
9PG  O6   C6   SING  N  N  18  
9PG  C9   C14  SING  Y  N  19  
9PG  C9   N    SING  N  N  20  
9PG  N    O7   DOUB  N  N  21  
9PG  N    O8   SING  N  N  22  
9PG  C6   H61  SING  N  N  23  
9PG  C6   H62  SING  N  N  24  
9PG  C5   H5   SING  N  N  25  
9PG  C4   H4   SING  N  N  26  
9PG  C3   H3   SING  N  N  27  
9PG  C2   H2   SING  N  N  28  
9PG  C1   H1   SING  N  N  29  
9PG  C14  H8   SING  N  N  30  
9PG  C13  H9   SING  N  N  31  
9PG  C11  H10  SING  N  N  32  
9PG  C10  H11  SING  N  N  33  
9PG  O2   HO2  SING  N  N  34  
9PG  O3   HO3  SING  N  N  35  
9PG  O4   HO4  SING  N  N  36  
9PG  O6   HO6  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
9PG  SMILES            ACDLabs               12.01  "C(C1OC(C(C(C1O)O)O)Oc2ccc([N+]([O-])=O)cc2)O"  
9PG  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+/m1/s1"  
9PG  InChIKey          InChI                 1.03   IFBHRQDFSNCLOZ-IIRVCBMXSA-N  
9PG  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"  
9PG  SMILES            CACTVS                3.385  "OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O"  
9PG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O"  
9PG  SMILES            "OpenEye OEToolkits"  1.9.2  "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O"  
#   #
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
9PG  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-nitrophenyl alpha-D-galactopyranoside"  
9PG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol"  
#
_pdbx_chem_comp_related.comp_id            9PG
_pdbx_chem_comp_related.related_comp_id    GLA
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  9PG  C1   GLA  C1   "Carbohydrate core"  
 2  9PG  C2   GLA  C2   "Carbohydrate core"  
 3  9PG  C3   GLA  C3   "Carbohydrate core"  
 4  9PG  C4   GLA  C4   "Carbohydrate core"  
 5  9PG  C5   GLA  C5   "Carbohydrate core"  
 6  9PG  C6   GLA  C6   "Carbohydrate core"  
 7  9PG  O1   GLA  O1   "Carbohydrate core"  
 8  9PG  O2   GLA  O2   "Carbohydrate core"  
 9  9PG  O3   GLA  O3   "Carbohydrate core"  
10  9PG  O4   GLA  O4   "Carbohydrate core"  
11  9PG  O5   GLA  O5   "Carbohydrate core"  
12  9PG  O6   GLA  O6   "Carbohydrate core"  
13  9PG  H61  GLA  H61  "Carbohydrate core"  
14  9PG  HO2  GLA  HO2  "Carbohydrate core"  
15  9PG  HO3  GLA  HO3  "Carbohydrate core"  
16  9PG  HO4  GLA  HO4  "Carbohydrate core"  
17  9PG  HO6  GLA  HO6  "Carbohydrate core"  
18  9PG  H62  GLA  H62  "Carbohydrate core"  
19  9PG  H5   GLA  H5   "Carbohydrate core"  
20  9PG  H4   GLA  H4   "Carbohydrate core"  
21  9PG  H3   GLA  H3   "Carbohydrate core"  
22  9PG  H2   GLA  H2   "Carbohydrate core"  
23  9PG  H1   GLA  H1   "Carbohydrate core"  
#   #
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
9PG  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
9PG  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
9PG  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
9PG  "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
9PG  "Create component"          2015-05-22  RCSB  
9PG  "Initial release"           2015-07-29  RCSB  
9PG  "Other modification"        2020-07-03  RCSB  
9PG  "Modify parent residue"     2020-07-17  RCSB  
9PG  "Modify synonyms"           2020-07-17  RCSB  
9PG  "Modify internal type"      2020-07-17  RCSB  
9PG  "Modify linking type"       2020-07-17  RCSB  
9PG  "Modify atom id"            2020-07-17  RCSB  
9PG  "Modify component atom id"  2020-07-17  RCSB  
9PG  "Modify leaving atom flag"  2020-07-17  RCSB  
##
