data_HN7
#

_chem_comp.id                                   HN7
_chem_comp.name                                 "1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H29 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-09-25
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       347.449
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HN7
_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       3EJU
_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
HN7  O10   O10   O  0  1  N  N  N  26.592  65.070   8.445   0.482  -1.950   1.074  O10   HN7   1  
HN7  C10   C10   C  0  1  N  N  N  27.211  65.811   9.185   0.762  -0.889   0.559  C10   HN7   2  
HN7  C11   C11   C  0  1  Y  N  N  26.465  66.934   9.880   2.172  -0.528   0.336  C11   HN7   3  
HN7  C12   C12   C  0  1  Y  N  N  25.073  67.025   9.701   3.191  -1.407   0.716  C12   HN7   4  
HN7  C13   C13   C  0  1  Y  N  N  24.325  68.030  10.316   4.509  -1.062   0.504  C13   HN7   5  
HN7  C14   C14   C  0  1  Y  N  N  24.935  68.975  11.141   4.824   0.151  -0.083  C14   HN7   6  
HN7  C17   C17   C  0  1  N  N  N  24.093  70.049  11.823   6.267   0.520  -0.312  C17   HN7   7  
HN7  C18   C18   C  0  1  N  N  N  22.606  69.889  11.490   6.921  -0.518  -1.227  C18   HN7   8  
HN7  C19   C19   C  0  1  N  N  N  24.218  69.902  13.342   6.343   1.899  -0.970  C19   HN7   9  
HN7  C20   C20   C  0  1  N  N  N  24.518  71.447  11.384   7.004   0.554   1.029  C20   HN7  10  
HN7  C15   C15   C  0  1  Y  N  N  26.330  68.890  11.330   3.822   1.026  -0.463  C15   HN7  11  
HN7  C16   C16   C  0  1  Y  N  N  27.095  67.878  10.708   2.499   0.693  -0.263  C16   HN7  12  
HN7  C9    C9    C  0  1  N  N  N  28.695  65.535   9.351  -0.333   0.058   0.141  C9    HN7  13  
HN7  C5    C5    C  0  1  N  N  S  29.472  66.380   8.331  -1.692  -0.613   0.345  C5    HN7  14  
HN7  C6    C6    C  0  1  N  N  N  29.112  66.084   6.861  -1.835  -1.802  -0.616  C6    HN7  15  
HN7  C7    C7    C  0  1  N  N  N  29.775  67.132   5.953  -3.219  -2.438  -0.486  C7    HN7  16  
HN7  C8    C8    C  0  1  N  N  R  31.289  67.257   6.162  -4.319  -1.381  -0.668  C8    HN7  17  
HN7  O8    O8    O  0  1  N  N  N  31.783  68.398   5.450  -5.601  -1.973  -0.450  O8    HN7  18  
HN7  N4    N4    N  0  1  N  N  N  30.963  66.310   8.436  -2.758   0.333   0.047  N4    HN7  19  
HN7  C3    C3    C  0  1  N  N  N  31.513  66.494   9.804  -2.742   1.608   0.765  C3    HN7  20  
HN7  C2    C2    C  0  1  N  N  R  32.975  66.930   9.536  -4.217   2.069   0.847  C2    HN7  21  
HN7  O2    O2    O  0  1  N  N  N  33.859  65.839   9.819  -4.403   3.276   0.105  O2    HN7  22  
HN7  C1    C1    C  0  1  N  N  S  33.053  67.431   8.079  -5.036   0.912   0.211  C1    HN7  23  
HN7  O1    O1    O  0  1  N  N  N  33.883  66.584   7.251  -5.310   1.179  -1.166  O1    HN7  24  
HN7  C8A   C8A   C  0  1  N  N  R  31.588  67.423   7.654  -4.075  -0.282   0.359  C8A   HN7  25  
HN7  H12   H12   H  0  1  N  N  N  24.572  66.302   9.074   2.946  -2.353   1.176  H12   HN7  26  
HN7  H13   H13   H  0  1  N  N  N  23.259  68.077  10.151   5.297  -1.739   0.798  H13   HN7  27  
HN7  H18   H18   H  0  1  N  N  N  22.023  69.851  12.422   6.397  -0.542  -2.182  H18   HN7  28  
HN7  H18A  H18A  H  0  0  N  N  N  22.272  70.744  10.884   7.965  -0.251  -1.392  H18A  HN7  29  
HN7  H18B  H18B  H  0  0  N  N  N  22.455  68.957  10.925   6.867  -1.500  -0.758  H18B  HN7  30  
HN7  H19   H19   H  0  1  N  N  N  24.248  68.835  13.606   5.878   2.639  -0.318  H19   HN7  31  
HN7  H19A  H19A  H  0  0  N  N  N  25.143  70.390  13.683   7.387   2.166  -1.135  H19A  HN7  32  
HN7  H19B  H19B  H  0  0  N  N  N  23.353  70.376  13.828   5.819   1.875  -1.925  H19B  HN7  33  
HN7  H20   H20   H  0  1  N  N  N  24.620  72.094  12.268   6.950  -0.429   1.498  H20   HN7  34  
HN7  H20A  H20A  H  0  0  N  N  N  25.483  71.389  10.859   8.047   0.821   0.864  H20A  HN7  35  
HN7  H20B  H20B  H  0  0  N  N  N  23.757  71.866  10.709   6.538   1.293   1.681  H20B  HN7  36  
HN7  H15   H15   H  0  1  N  N  N  26.823  69.613  11.963   4.076   1.971  -0.921  H15   HN7  37  
HN7  H16   H16   H  0  1  N  N  N  28.162  67.830  10.869   1.717   1.375  -0.564  H16   HN7  38  
HN7  H9    H9    H  0  1  N  N  N  29.010  65.802  10.371  -0.280   0.964   0.746  H9    HN7  39  
HN7  H9A   H9A   H  0  1  N  N  N  28.898  64.467   9.183  -0.209   0.316  -0.910  H9A   HN7  40  
HN7  H5    H5    H  0  1  N  N  N  29.143  67.391   8.612  -1.782  -0.958   1.375  H5    HN7  41  
HN7  H6    H6    H  0  1  N  N  N  29.473  65.081   6.589  -1.694  -1.455  -1.640  H6    HN7  42  
HN7  H6A   H6A   H  0  1  N  N  N  28.020  66.126   6.734  -1.074  -2.547  -0.382  H6A   HN7  43  
HN7  H7    H7    H  0  1  N  N  N  29.597  66.840   4.907  -3.333  -3.210  -1.247  H7    HN7  44  
HN7  H7A   H7A   H  0  1  N  N  N  29.331  68.107   6.204  -3.315  -2.890   0.501  H7A   HN7  45  
HN7  H8    H8    H  0  1  N  N  N  31.782  66.349   5.785  -4.270  -0.965  -1.674  H8    HN7  46  
HN7  HO8   HO8   H  0  1  N  N  N  31.892  69.125   6.052  -5.806  -2.700  -1.053  HO8   HN7  47  
HN7  H3    H3    H  0  1  N  N  N  30.957  67.259  10.366  -2.335   1.470   1.766  H3    HN7  48  
HN7  H3A   H3A   H  0  1  N  N  N  31.440  65.588  10.423  -2.150   2.340   0.215  H3A   HN7  49  
HN7  H2    H2    H  0  1  N  N  N  33.291  67.753  10.194  -4.510   2.215   1.887  H2    HN7  50  
HN7  HO2   HO2   H  0  1  N  N  N  34.055  65.373   9.015  -3.880   4.022   0.430  HO2   HN7  51  
HN7  H1    H1    H  0  1  N  N  N  33.525  68.420   7.978  -5.959   0.740   0.763  H1    HN7  52  
HN7  HO1   HO1   H  0  1  N  N  N  34.065  67.024   6.429  -5.837   1.975  -1.315  HO1   HN7  53  
HN7  H8A   H8A   H  0  1  N  N  N  31.178  68.423   7.859  -4.091  -0.684   1.372  H8A   HN7  54  
#   #
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
HN7  O10  C10   DOUB  N  N   1  
HN7  C10  C11   SING  N  N   2  
HN7  C10  C9    SING  N  N   3  
HN7  C11  C12   DOUB  Y  N   4  
HN7  C11  C16   SING  Y  N   5  
HN7  C12  C13   SING  Y  N   6  
HN7  C13  C14   DOUB  Y  N   7  
HN7  C14  C17   SING  N  N   8  
HN7  C14  C15   SING  Y  N   9  
HN7  C17  C18   SING  N  N  10  
HN7  C17  C19   SING  N  N  11  
HN7  C17  C20   SING  N  N  12  
HN7  C15  C16   DOUB  Y  N  13  
HN7  C9   C5    SING  N  N  14  
HN7  C5   C6    SING  N  N  15  
HN7  C5   N4    SING  N  N  16  
HN7  C6   C7    SING  N  N  17  
HN7  C7   C8    SING  N  N  18  
HN7  C8   O8    SING  N  N  19  
HN7  C8   C8A   SING  N  N  20  
HN7  N4   C3    SING  N  N  21  
HN7  N4   C8A   SING  N  N  22  
HN7  C3   C2    SING  N  N  23  
HN7  C2   O2    SING  N  N  24  
HN7  C2   C1    SING  N  N  25  
HN7  C1   O1    SING  N  N  26  
HN7  C1   C8A   SING  N  N  27  
HN7  C12  H12   SING  N  N  28  
HN7  C13  H13   SING  N  N  29  
HN7  C18  H18   SING  N  N  30  
HN7  C18  H18A  SING  N  N  31  
HN7  C18  H18B  SING  N  N  32  
HN7  C19  H19   SING  N  N  33  
HN7  C19  H19A  SING  N  N  34  
HN7  C19  H19B  SING  N  N  35  
HN7  C20  H20   SING  N  N  36  
HN7  C20  H20A  SING  N  N  37  
HN7  C20  H20B  SING  N  N  38  
HN7  C15  H15   SING  N  N  39  
HN7  C16  H16   SING  N  N  40  
HN7  C9   H9    SING  N  N  41  
HN7  C9   H9A   SING  N  N  42  
HN7  C5   H5    SING  N  N  43  
HN7  C6   H6    SING  N  N  44  
HN7  C6   H6A   SING  N  N  45  
HN7  C7   H7    SING  N  N  46  
HN7  C7   H7A   SING  N  N  47  
HN7  C8   H8    SING  N  N  48  
HN7  O8   HO8   SING  N  N  49  
HN7  C3   H3    SING  N  N  50  
HN7  C3   H3A   SING  N  N  51  
HN7  C2   H2    SING  N  N  52  
HN7  O2   HO2   SING  N  N  53  
HN7  C1   H1    SING  N  N  54  
HN7  O1   HO1   SING  N  N  55  
HN7  C8A  H8A   SING  N  N  56  
#   #
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
HN7  SMILES            ACDLabs               10.04  "O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3"  
HN7  SMILES_CANONICAL  CACTVS                3.341  "CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23"  
HN7  SMILES            CACTVS                3.341  "CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23"  
HN7  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O"  
HN7  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O"  
HN7  InChI             InChI                 1.03   "InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1"  
HN7  InChIKey          InChI                 1.03   PKZGDTMZYSPKOW-ZPKKHLQPSA-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
HN7  "SYSTEMATIC NAME"  ACDLabs               10.04  "1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone"  
HN7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[(1S,2R,4S,5S,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]-1-(4-tert-butylphenyl)ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HN7  "Create component"      2008-09-25  RCSB  
HN7  "Modify aromatic_flag"  2011-06-04  RCSB  
HN7  "Modify descriptor"     2011-06-04  RCSB  
HN7  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HN7
_pdbx_chem_comp_synonyms.name        "(1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
