data_KGB
#

_chem_comp.id                                   KGB
_chem_comp.name                                 "(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H23 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-21
_chem_comp.pdbx_modified_date                   2020-07-03
_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                       297.347
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KGB
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6RS0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
KGB  O1   O1   O  0  1  N  N  N  48.763  -14.695   -9.743  -4.166   1.811   1.318  O1   KGB   1  
KGB  C1   C1   C  0  1  N  N  N  47.854  -13.632   -9.954  -3.314   1.702   0.175  C1   KGB   2  
KGB  C2   C2   C  0  1  N  N  S  47.285  -13.150   -8.629  -2.104   0.832   0.521  C2   KGB   3  
KGB  C3   C3   C  0  1  N  N  S  46.359  -14.199   -8.013  -2.584  -0.540   1.002  C3   KGB   4  
KGB  O2   O2   O  0  1  N  N  N  45.323  -14.473   -8.964  -1.455  -1.347   1.342  O2   KGB   5  
KGB  C4   C4   C  0  1  N  N  R  45.850  -13.741   -6.642  -3.378  -1.218  -0.118  C4   KGB   6  
KGB  O3   O3   O  0  1  N  N  N  45.059  -12.552   -6.739  -3.780  -2.523   0.304  O3   KGB   7  
KGB  C5   C5   C  0  1  N  N  S  47.035  -13.501   -5.699  -2.494  -1.333  -1.363  C5   KGB   8  
KGB  O4   O4   O  0  1  N  N  N  46.971  -12.280   -4.949  -1.363  -2.157  -1.071  O4   KGB   9  
KGB  C6   C6   C  0  1  N  N  N  48.349  -13.504   -6.426  -2.017   0.062  -1.775  C6   KGB  10  
KGB  N1   N1   N  0  1  N  N  N  48.336  -12.722   -7.659  -1.262   0.668  -0.670  N1   KGB  11  
KGB  C7   C7   C  0  1  N  N  N  49.710  -12.721   -8.181  -0.672   1.950  -1.078  C7   KGB  12  
KGB  H1   H1   H  0  1  N  N  N  49.110  -14.986  -10.578  -4.955   2.350   1.170  H1   KGB  13  
KGB  H2   H2   H  0  1  N  N  N  48.378  -12.800  -10.448  -3.866   1.247  -0.647  H2   KGB  14  
KGB  H4   H4   H  0  1  N  N  N  46.665  -12.268   -8.849  -1.526   1.311   1.311  H4   KGB  15  
KGB  H5   H5   H  0  1  N  N  N  46.950  -15.114   -7.859  -3.221  -0.417   1.877  H5   KGB  16  
KGB  H6   H6   H  0  1  N  N  N  44.730  -15.124   -8.608  -1.685  -2.233   1.656  H6   KGB  17  
KGB  H7   H7   H  0  1  N  N  N  45.238  -14.551   -6.219  -4.260  -0.622  -0.352  H7   KGB  18  
KGB  C8   C8   C  0  1  N  N  N       ?        ?        ?   0.475   2.307  -0.131  C8   KGB  19  
KGB  O5   O5   O  0  1  N  N  N       ?        ?        ?   1.516   1.335  -0.254  O5   KGB  20  
KGB  C9   C9   C  0  1  N  N  N       ?        ?        ?   2.641   1.577   0.593  C9   KGB  21  
KGB  C10  C10  C  0  1  Y  N  N       ?        ?        ?   3.671   0.497   0.381  C10  KGB  22  
KGB  C11  C11  C  0  1  Y  N  N       ?        ?        ?   4.652   0.657  -0.580  C11  KGB  23  
KGB  C12  C12  C  0  1  Y  N  N       ?        ?        ?   5.596  -0.333  -0.774  C12  KGB  24  
KGB  C13  C13  C  0  1  Y  N  N       ?        ?        ?   5.560  -1.483  -0.008  C13  KGB  25  
KGB  C14  C14  C  0  1  Y  N  N       ?        ?        ?   4.579  -1.643   0.953  C14  KGB  26  
KGB  C15  C15  C  0  1  Y  N  N       ?        ?        ?   3.637  -0.650   1.150  C15  KGB  27  
KGB  H3   H3   H  0  1  N  N  N  47.032  -13.980  -10.596  -2.975   2.695  -0.121  H3   KGB  28  
KGB  H8   H8   H  0  1  N  N  N  44.761  -12.298   -5.873  -4.288  -3.011  -0.357  H8   KGB  29  
KGB  H9   H9   H  0  1  N  N  N  47.053  -14.340   -4.987  -3.067  -1.777  -2.177  H9   KGB  30  
KGB  H10  H10  H  0  1  N  N  N  47.738  -12.209   -4.393  -0.758  -2.273  -1.816  H10  KGB  31  
KGB  H11  H11  H  0  1  N  N  N  48.606  -14.544   -6.676  -1.376  -0.018  -2.652  H11  KGB  32  
KGB  H12  H12  H  0  1  N  N  N  49.117  -13.087   -5.758  -2.879   0.685  -2.010  H12  KGB  33  
KGB  H13  H13  H  0  1  N  N  N  50.569  -12.245   -7.685  -0.290   1.867  -2.096  H13  KGB  34  
KGB  H14  H14  H  0  1  N  N  N  50.068  -13.354   -9.007  -1.432   2.730  -1.038  H14  KGB  35  
KGB  H15  H15  H  0  1  N  N  N       ?        ?        ?   0.866   3.292  -0.387  H15  KGB  36  
KGB  H16  H16  H  0  1  N  N  N       ?        ?        ?   0.109   2.318   0.896  H16  KGB  37  
KGB  H17  H17  H  0  1  N  N  N       ?        ?        ?   3.076   2.547   0.351  H17  KGB  38  
KGB  H18  H18  H  0  1  N  N  N       ?        ?        ?   2.319   1.573   1.634  H18  KGB  39  
KGB  H19  H19  H  0  1  N  N  N       ?        ?        ?   4.681   1.556  -1.178  H19  KGB  40  
KGB  H20  H20  H  0  1  N  N  N       ?        ?        ?   6.363  -0.208  -1.525  H20  KGB  41  
KGB  H21  H21  H  0  1  N  N  N       ?        ?        ?   6.298  -2.257  -0.161  H21  KGB  42  
KGB  H22  H22  H  0  1  N  N  N       ?        ?        ?   4.550  -2.541   1.551  H22  KGB  43  
KGB  H23  H23  H  0  1  N  N  N       ?        ?        ?   2.871  -0.775   1.901  H23  KGB  44  
#   #
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
KGB  C1   O1   SING  N  N   1  
KGB  C1   C2   SING  N  N   2  
KGB  O2   C3   SING  N  N   3  
KGB  C2   C3   SING  N  N   4  
KGB  C2   N1   SING  N  N   5  
KGB  C7   N1   SING  N  N   6  
KGB  C3   C4   SING  N  N   7  
KGB  N1   C6   SING  N  N   8  
KGB  O3   C4   SING  N  N   9  
KGB  C4   C5   SING  N  N  10  
KGB  C6   C5   SING  N  N  11  
KGB  C5   O4   SING  N  N  12  
KGB  O1   H1   SING  N  N  13  
KGB  C1   H2   SING  N  N  14  
KGB  C2   H4   SING  N  N  15  
KGB  C3   H5   SING  N  N  16  
KGB  O2   H6   SING  N  N  17  
KGB  C4   H7   SING  N  N  18  
KGB  C8   C7   SING  N  N  19  
KGB  O5   C8   SING  N  N  20  
KGB  C9   O5   SING  N  N  21  
KGB  C10  C11  SING  Y  N  22  
KGB  C11  C12  DOUB  Y  N  23  
KGB  C12  C13  SING  Y  N  24  
KGB  C13  C14  DOUB  Y  N  25  
KGB  C14  C15  SING  Y  N  26  
KGB  C15  C10  DOUB  Y  N  27  
KGB  C9   C10  SING  N  N  28  
KGB  C1   H3   SING  N  N  29  
KGB  O3   H8   SING  N  N  30  
KGB  C5   H9   SING  N  N  31  
KGB  O4   H10  SING  N  N  32  
KGB  C6   H11  SING  N  N  33  
KGB  C6   H12  SING  N  N  34  
KGB  C7   H13  SING  N  N  35  
KGB  C7   H14  SING  N  N  36  
KGB  C8   H15  SING  N  N  37  
KGB  C8   H16  SING  N  N  38  
KGB  C9   H17  SING  N  N  39  
KGB  C9   H18  SING  N  N  40  
KGB  C11  H19  SING  N  N  41  
KGB  C12  H20  SING  N  N  42  
KGB  C13  H21  SING  N  N  43  
KGB  C14  H22  SING  N  N  44  
KGB  C15  H23  SING  N  N  45  
#   #
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
KGB  InChI             InChI                 1.03   "InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1"  
KGB  InChIKey          InChI                 1.03   IKHOHXBNNLDFIX-AVOUXACISA-N  
KGB  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCOCc2ccccc2"  
KGB  SMILES            CACTVS                3.385  "OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2"  
KGB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO)O)O)O"  
KGB  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          KGB
_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})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KGB  "Create component"  2019-05-21  PDBE  
KGB  "Initial release"   2020-07-08  RCSB  
##
