data_HYO
#

_chem_comp.id                                   HYO
_chem_comp.name                                 "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H23 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-02
_chem_comp.pdbx_modified_date                   2020-03-13
_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                       289.369
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HYO
_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       6TTM
_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
HYO  C10  C1   C  0  1  N  N  N   4.080   0.031  -3.938   2.756   0.024  -1.732  C10  HYO   1  
HYO  C13  C2   C  0  1  N  N  N   2.949  -2.454  -2.386  -0.584   0.178  -0.340  C13  HYO   2  
HYO  C15  C3   C  0  1  Y  N  N   1.426  -3.871  -1.084  -2.933  -0.166   0.310  C15  HYO   3  
HYO  C17  C4   C  0  1  Y  N  N   1.268  -4.818  -2.262  -3.529   0.036  -0.921  C17  HYO   4  
HYO  C20  C5   C  0  1  Y  N  N  -0.856  -4.664  -0.143  -4.891   0.679   1.397  C20  HYO   5  
HYO  C21  C6   C  0  1  Y  N  N  -0.998  -5.623  -1.305  -5.490   0.876   0.166  C21  HYO   6  
HYO  C05  C7   C  0  1  N  N  R   1.865   1.677  -3.280   3.032   1.179   0.876  C05  HYO   7  
HYO  C06  C8   C  0  1  N  N  S   4.016   1.398  -3.234   3.634  -0.529  -0.598  C06  HYO   8  
HYO  C07  C9   C  0  1  N  N  N   2.140   1.474  -1.727   2.305  -0.078   1.408  C07  HYO   9  
HYO  C08  C10  C  0  1  N  N  N   3.608   1.241  -1.709   2.703  -1.206   0.434  C08  HYO  10  
HYO  C09  C11  C  0  1  N  N  N   1.477   0.398  -3.949   2.110   1.856  -0.151  C09  HYO  11  
HYO  C11  C12  C  0  1  N  N  R   2.609  -0.748  -3.878   1.582   0.794  -1.120  C11  HYO  12  
HYO  C12  C13  C  0  1  N  N  N   3.098   3.527  -3.550   5.264   0.218   1.052  C12  HYO  13  
HYO  C14  C14  C  0  1  N  N  S   2.707  -3.016  -1.013  -1.539  -0.733   0.388  C14  HYO  14  
HYO  C16  C15  C  0  1  N  N  N   3.861  -3.970  -0.640  -1.515  -2.119  -0.260  C16  HYO  15  
HYO  C18  C16  C  0  1  Y  N  N   0.389  -3.791   0.007  -3.613   0.159   1.468  C18  HYO  16  
HYO  C19  C17  C  0  1  Y  N  N   0.036  -5.707  -2.388  -4.807   0.557  -0.993  C19  HYO  17  
HYO  N04  N1   N  0  1  N  N  N   3.028   2.148  -3.754   4.200   0.638   0.130  N04  HYO  18  
HYO  O01  O1   O  0  1  N  N  N   2.368  -1.241  -2.710   0.721  -0.129  -0.402  O01  HYO  19  
HYO  O02  O2   O  0  1  N  N  N   3.628  -3.048  -3.153  -0.993   1.184  -0.869  O02  HYO  20  
HYO  O03  O3   O  0  1  N  N  N   3.498  -4.643   0.579  -0.224  -2.706  -0.083  O03  HYO  21  
HYO  H1   H1   H  0  1  N  N  N   4.837  -0.593  -3.441   3.346   0.694  -2.357  H1   HYO  22  
HYO  H2   H2   H  0  1  N  N  N   4.363   0.182  -4.990   2.377  -0.801  -2.335  H2   HYO  23  
HYO  H3   H3   H  0  1  N  N  N   2.037  -4.862  -3.019  -2.996  -0.213  -1.827  H3   HYO  24  
HYO  H4   H4   H  0  1  N  N  N  -1.646  -4.596   0.591  -5.423   0.932   2.302  H4   HYO  25  
HYO  H5   H5   H  0  1  N  N  N  -1.866  -6.263  -1.356  -6.489   1.283   0.110  H5   HYO  26  
HYO  H6   H6   H  0  1  N  N  N   1.052   2.410  -3.392   3.331   1.853   1.678  H6   HYO  27  
HYO  H7   H7   H  0  1  N  N  N   4.998   1.891  -3.294   4.403  -1.208  -0.968  H7   HYO  28  
HYO  H8   H8   H  0  1  N  N  N   1.869   2.371  -1.151   2.642  -0.312   2.417  H8   HYO  29  
HYO  H9   H9   H  0  1  N  N  N   1.591   0.606  -1.333   1.226   0.073   1.392  H9   HYO  30  
HYO  H10  H10  H  0  1  N  N  N   3.843   0.232  -1.339   1.820  -1.610  -0.060  H10  HYO  31  
HYO  H11  H11  H  0  1  N  N  N   4.119   1.989  -1.085   3.236  -1.995   0.965  H11  HYO  32  
HYO  H12  H12  H  0  1  N  N  N   1.266   0.611  -5.007   1.273   2.328   0.364  H12  HYO  33  
HYO  H13  H13  H  0  1  N  N  N   0.567   0.016  -3.464   2.671   2.609  -0.705  H13  HYO  34  
HYO  H14  H14  H  0  1  N  N  N   2.515  -1.441  -4.727   1.013   1.277  -1.913  H14  HYO  35  
HYO  H15  H15  H  0  1  N  N  N   4.053   3.908  -3.940   4.884  -0.557   1.717  H15  HYO  36  
HYO  H16  H16  H  0  1  N  N  N   2.266   4.018  -4.075   6.105  -0.173   0.481  H16  HYO  37  
HYO  H17  H17  H  0  1  N  N  N   3.030   3.742  -2.473   5.592   1.074   1.642  H17  HYO  38  
HYO  H18  H18  H  0  1  N  N  N   2.603  -2.217  -0.265  -1.238  -0.815   1.432  H18  HYO  39  
HYO  H19  H19  H  0  1  N  N  N   4.013  -4.706  -1.443  -2.269  -2.752   0.209  H19  HYO  40  
HYO  H20  H20  H  0  1  N  N  N   4.787  -3.396  -0.489  -1.730  -2.026  -1.324  H20  HYO  41  
HYO  H21  H21  H  0  1  N  N  N   0.521  -3.143   0.861  -3.145   0.005   2.430  H21  HYO  42  
HYO  H22  H22  H  0  1  N  N  N  -0.088  -6.374  -3.228  -5.273   0.715  -1.954  H22  HYO  43  
HYO  H24  H24  H  0  1  N  N  N   4.194  -5.238   0.832  -0.137  -3.588  -0.470  H24  HYO  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
HYO  C09  C11  SING  N  N   1  
HYO  C09  C05  SING  N  N   2  
HYO  C10  C11  SING  N  N   3  
HYO  C10  C06  SING  N  N   4  
HYO  C11  O01  SING  N  N   5  
HYO  N04  C12  SING  N  N   6  
HYO  N04  C05  SING  N  N   7  
HYO  N04  C06  SING  N  N   8  
HYO  C05  C07  SING  N  N   9  
HYO  C06  C08  SING  N  N  10  
HYO  O02  C13  DOUB  N  N  11  
HYO  O01  C13  SING  N  N  12  
HYO  C19  C17  DOUB  Y  N  13  
HYO  C19  C21  SING  Y  N  14  
HYO  C13  C14  SING  N  N  15  
HYO  C17  C15  SING  Y  N  16  
HYO  C07  C08  SING  N  N  17  
HYO  C21  C20  DOUB  Y  N  18  
HYO  C15  C14  SING  N  N  19  
HYO  C15  C18  DOUB  Y  N  20  
HYO  C14  C16  SING  N  N  21  
HYO  C16  O03  SING  N  N  22  
HYO  C20  C18  SING  Y  N  23  
HYO  C10  H1   SING  N  N  24  
HYO  C10  H2   SING  N  N  25  
HYO  C17  H3   SING  N  N  26  
HYO  C20  H4   SING  N  N  27  
HYO  C21  H5   SING  N  N  28  
HYO  C05  H6   SING  N  N  29  
HYO  C06  H7   SING  N  N  30  
HYO  C07  H8   SING  N  N  31  
HYO  C07  H9   SING  N  N  32  
HYO  C08  H10  SING  N  N  33  
HYO  C08  H11  SING  N  N  34  
HYO  C09  H12  SING  N  N  35  
HYO  C09  H13  SING  N  N  36  
HYO  C11  H14  SING  N  N  37  
HYO  C12  H15  SING  N  N  38  
HYO  C12  H16  SING  N  N  39  
HYO  C12  H17  SING  N  N  40  
HYO  C14  H18  SING  N  N  41  
HYO  C16  H19  SING  N  N  42  
HYO  C16  H20  SING  N  N  43  
HYO  C18  H21  SING  N  N  44  
HYO  C19  H22  SING  N  N  45  
HYO  O03  H24  SING  N  N  46  
#   #
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
HYO  InChI             InChI                 1.03   "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1"  
HYO  InChIKey          InChI                 1.03   RKUNBYITZUJHSG-FXUDXRNXSA-N  
HYO  SMILES_CANONICAL  CACTVS                3.385  "CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3"  
HYO  SMILES            CACTVS                3.385  "CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3"  
HYO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3"  
HYO  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3"  
#
_pdbx_chem_comp_identifier.comp_id          HYO
_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       "[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HYO  "Create component"  2020-01-02  PDBE  
HYO  "Initial release"   2020-03-18  RCSB  
##
