data_OAK
#

_chem_comp.id                                   OAK
_chem_comp.name                                 "N-(phenylcarbonyl)-beta-D-glucopyranosylamine"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C13 H17 N O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-(phenylcarbonyl)-beta-D-glucosylamine; N-(phenylcarbonyl)-D-glucosylamine; N-(phenylcarbonyl)-glucosylamine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-02-05
_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                       283.277
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OAK
_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       3G2N
_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  OAK  "N-(phenylcarbonyl)-beta-D-glucosylamine"  PDB  ?  
2  OAK  "N-(phenylcarbonyl)-D-glucosylamine"       PDB  ?  
3  OAK  "N-(phenylcarbonyl)-glucosylamine"         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
OAK  C9   C9   C  0  1  Y  N  N  37.158  23.487  30.491  -4.172   0.676   0.924  C9   OAK   1  
OAK  C10  C10  C  0  1  Y  N  N  38.335  23.867  31.133  -5.484   0.585   0.507  C10  OAK   2  
OAK  C11  C11  C  0  1  Y  N  N  38.475  25.160  31.630  -5.793  -0.068  -0.673  C11  OAK   3  
OAK  C12  C12  C  0  1  Y  N  N  37.429  26.074  31.484  -4.791  -0.633  -1.442  C12  OAK   4  
OAK  C13  C13  C  0  1  Y  N  N  36.247  25.691  30.839  -3.475  -0.549  -1.036  C13  OAK   5  
OAK  C8   C8   C  0  1  Y  N  N  36.114  24.394  30.342  -3.155   0.114   0.150  C8   OAK   6  
OAK  C7   C7   C  0  1  N  N  N  34.817  23.971  29.642  -1.748   0.208   0.592  C7   OAK   7  
OAK  O7   O7   O  0  1  N  N  N  33.726  24.289  30.110  -1.473   0.776   1.631  O7   OAK   8  
OAK  N1   N1   N  0  1  N  N  N  34.969  23.250  28.534  -0.768  -0.336  -0.158  N1   OAK   9  
OAK  C1   C1   C  0  1  N  N  R  33.769  22.788  27.788   0.627  -0.243   0.280  C1   OAK  10  
OAK  O5   O5   O  0  1  N  N  N  33.544  21.361  28.058   1.246   0.885  -0.341  O5   OAK  11  
OAK  C5   C5   C  0  1  N  N  R  32.372  20.856  27.412   2.609   1.085   0.038  C5   OAK  12  
OAK  C6   C6   C  0  1  N  N  N  32.232  19.388  27.856   3.157   2.330  -0.662  C6   OAK  13  
OAK  O6   O6   O  0  1  N  N  N  33.316  18.619  27.330   2.461   3.486  -0.192  O6   OAK  14  
OAK  C4   C4   C  0  1  N  N  S  32.525  21.028  25.880   3.436  -0.137  -0.371  C4   OAK  15  
OAK  O4   O4   O  0  1  N  N  N  31.342  20.575  25.238   4.788   0.036   0.058  O4   OAK  16  
OAK  C3   C3   C  0  1  N  N  S  32.783  22.494  25.494   2.845  -1.388   0.286  C3   OAK  17  
OAK  O3   O3   O  0  1  N  N  N  33.053  22.584  24.095   3.565  -2.542  -0.149  O3   OAK  18  
OAK  C2   C2   C  0  1  N  N  R  33.970  23.064  26.288   1.373  -1.518  -0.120  C2   OAK  19  
OAK  O2   O2   O  0  1  N  N  N  34.123  24.474  26.052   0.792  -2.641   0.545  O2   OAK  20  
OAK  H9   H9   H  0  1  N  N  N  37.056  22.483  30.107  -3.931   1.186   1.846  H9   OAK  21  
OAK  H10  H10  H  0  1  N  N  N  39.141  23.157  31.245  -6.270   1.023   1.103  H10  OAK  22  
OAK  H11  H11  H  0  1  N  N  N  39.388  25.455  32.126  -6.821  -0.137  -0.996  H11  OAK  23  
OAK  H12  H12  H  0  1  N  N  N  37.532  27.078  31.869  -5.039  -1.140  -2.362  H12  OAK  24  
OAK  H13  H13  H  0  1  N  N  N  35.439  26.399  30.726  -2.694  -0.990  -1.637  H13  OAK  25  
OAK  HN1  HN1  H  0  1  N  N  N  35.885  23.020  28.205  -0.988  -0.790  -0.987  HN1  OAK  26  
OAK  H1   H1   H  0  1  N  N  N  32.874  23.336  28.118   0.661  -0.126   1.363  H1   OAK  27  
OAK  H5   H5   H  0  1  N  N  N  31.455  21.398  27.688   2.670   1.219   1.119  H5   OAK  28  
OAK  H61  H6   H  0  1  N  N  N  32.247  19.336  28.955   4.220   2.432  -0.443  H61  OAK  29  
OAK  H62  H6A  H  0  1  N  N  N  31.282  18.983  27.479   3.016   2.233  -1.738  H62  OAK  30  
OAK  HO6  HO6  H  0  1  N  Y  N  33.166  18.448  26.408   2.757   4.314  -0.595  HO6  OAK  31  
OAK  H4   H4   H  0  1  N  N  N  33.392  20.434  25.556   3.409  -0.248  -1.455  H4   OAK  32  
OAK  HO4  HO4  H  0  1  N  Y  N  30.651  20.474  25.882   5.370  -0.702  -0.169  HO4  OAK  33  
OAK  H3   H3   H  0  1  N  N  N  31.885  23.082  25.735   2.917  -1.298   1.370  H3   OAK  34  
OAK  HO3  HO3  H  0  1  N  Y  N  32.234  22.604  23.615   3.243  -3.372   0.229  HO3  OAK  35  
OAK  H2   H2   H  0  1  N  N  N  34.890  22.566  25.948   1.305  -1.657  -1.199  H2   OAK  36  
OAK  HO2  HO2  H  0  1  N  Y  N  34.157  24.933  26.883  -0.141  -2.783   0.333  HO2  OAK  37  
#   #
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
OAK  C8   C9   DOUB  Y  N   1  
OAK  C9   C10  SING  Y  N   2  
OAK  C9   H9   SING  N  N   3  
OAK  C10  C11  DOUB  Y  N   4  
OAK  C10  H10  SING  N  N   5  
OAK  C12  C11  SING  Y  N   6  
OAK  C11  H11  SING  N  N   7  
OAK  C13  C12  DOUB  Y  N   8  
OAK  C12  H12  SING  N  N   9  
OAK  C8   C13  SING  Y  N  10  
OAK  C13  H13  SING  N  N  11  
OAK  C7   C8   SING  N  N  12  
OAK  N1   C7   SING  N  N  13  
OAK  C7   O7   DOUB  N  N  14  
OAK  C1   N1   SING  N  N  15  
OAK  N1   HN1  SING  N  N  16  
OAK  C2   C1   SING  N  N  17  
OAK  C1   O5   SING  N  N  18  
OAK  C1   H1   SING  N  N  19  
OAK  C5   O5   SING  N  N  20  
OAK  C4   C5   SING  N  N  21  
OAK  C5   C6   SING  N  N  22  
OAK  C5   H5   SING  N  N  23  
OAK  O6   C6   SING  N  N  24  
OAK  C6   H61  SING  N  N  25  
OAK  C6   H62  SING  N  N  26  
OAK  O6   HO6  SING  N  N  27  
OAK  O4   C4   SING  N  N  28  
OAK  C3   C4   SING  N  N  29  
OAK  C4   H4   SING  N  N  30  
OAK  O4   HO4  SING  N  N  31  
OAK  O3   C3   SING  N  N  32  
OAK  C3   C2   SING  N  N  33  
OAK  C3   H3   SING  N  N  34  
OAK  O3   HO3  SING  N  N  35  
OAK  O2   C2   SING  N  N  36  
OAK  C2   H2   SING  N  N  37  
OAK  O2   HO2  SING  N  N  38  
#   #
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
OAK  SMILES            ACDLabs               10.04  "O=C(NC1OC(C(O)C(O)C1O)CO)c2ccccc2"  
OAK  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"  
OAK  SMILES            CACTVS                3.341  "OC[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O"  
OAK  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"  
OAK  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)C(=O)NC2C(C(C(C(O2)CO)O)O)O"  
OAK  InChI             InChI                 1.03   "InChI=1S/C13H17NO6/c15-6-8-9(16)10(17)11(18)13(20-8)14-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,15-18H,6H2,(H,14,19)/t8-,9-,10+,11-,13-/m1/s1"  
OAK  InChIKey          InChI                 1.03   SPYSOSUFGSNSMY-BZNQNGANSA-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
OAK  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-(phenylcarbonyl)-beta-D-glucopyranosylamine"  
OAK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide"  
#   #
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
OAK  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
OAK  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
OAK  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
OAK  "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
OAK  "Create component"          2009-02-05  RCSB  
OAK  "Modify aromatic_flag"      2011-06-04  RCSB  
OAK  "Modify descriptor"         2011-06-04  RCSB  
OAK  "Other modification"        2020-07-03  RCSB  
OAK  "Modify synonyms"           2020-07-17  RCSB  
OAK  "Modify internal type"      2020-07-17  RCSB  
OAK  "Modify linking type"       2020-07-17  RCSB  
OAK  "Modify atom id"            2020-07-17  RCSB  
OAK  "Modify component atom id"  2020-07-17  RCSB  
OAK  "Modify leaving atom flag"  2020-07-17  RCSB  
##
