data_HOP
#

_chem_comp.id                                   HOP
_chem_comp.name                                 "(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H27 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        OXY-COPE-HAPTEN
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       381.465
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HOP
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1AXS
_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
HOP  C1    C1    C  0  1  Y  N  N  28.121  80.018  125.568   1.260  -0.106    8.853  C1    HOP   1  
HOP  C2    C2    C  0  1  Y  N  N  26.861  80.078  124.916  -0.006  -0.168    8.304  C2    HOP   2  
HOP  C6    C6    C  0  1  Y  N  N  28.279  80.497  126.892   2.368  -0.041    8.029  C6    HOP   3  
HOP  C5    C5    C  0  1  Y  N  N  27.172  81.040  127.571   2.209  -0.039    6.656  C5    HOP   4  
HOP  C4    C4    C  0  1  Y  N  N  25.886  81.109  126.928   0.942  -0.102    6.107  C4    HOP   5  
HOP  C3    C3    C  0  1  Y  N  N  25.753  80.620  125.594  -0.165  -0.162    6.931  C3    HOP   6  
HOP  C7    C7    C  0  1  N  N  S  24.659  81.712  127.666   0.769  -0.100    4.610  C7    HOP   7  
HOP  C12   C12   C  0  1  N  N  N  24.751  83.266  127.815  -0.071   1.109    4.195  C12   HOP   8  
HOP  C11   C11   C  0  1  N  N  S  23.534  83.848  128.557  -0.247   1.111    2.676  C11   HOP   9  
HOP  C10   C10   C  0  1  N  N  R  23.380  83.213  129.989  -0.954  -0.173    2.242  C10   HOP  10  
HOP  C9    C9    C  0  1  N  N  N  23.236  81.659  129.840  -0.114  -1.383    2.656  C9    HOP  11  
HOP  C8    C8    C  0  1  N  N  N  24.444  81.050  129.076   0.061  -1.385    4.176  C8    HOP  12  
HOP  C13   C13   C  0  1  Y  N  N  22.150  83.773  130.797  -1.127  -0.171    0.745  C13   HOP  13  
HOP  C14   C14   C  0  1  Y  N  N  20.814  83.590  130.332  -2.397  -0.234    0.198  C14   HOP  14  
HOP  C15   C15   C  0  1  Y  N  N  19.722  84.088  131.078  -2.562  -0.232   -1.170  C15   HOP  15  
HOP  C16   C16   C  0  1  Y  N  N  19.921  84.785  132.317  -1.446  -0.166   -2.005  C16   HOP  16  
HOP  C17   C17   C  0  1  Y  N  N  21.268  84.967  132.778  -0.168  -0.102   -1.447  C17   HOP  17  
HOP  C18   C18   C  0  1  Y  N  N  22.363  84.469  132.029  -0.016  -0.099   -0.076  C18   HOP  18  
HOP  O19   O19   O  0  1  N  N  N  23.701  85.250  128.637  -1.032   2.241    2.289  O19   HOP  19  
HOP  C20   C20   C  0  1  N  N  N  18.723  85.308  133.115  -1.616  -0.163   -3.474  C20   HOP  20  
HOP  O21   O21   O  0  1  N  N  N  18.522  86.529  133.234  -2.730  -0.219   -3.957  O21   HOP  21  
HOP  N22   N22   N  0  1  N  N  N  17.876  84.402  133.691  -0.535  -0.099   -4.277  N22   HOP  22  
HOP  C23   C23   C  0  1  N  N  N  16.673  84.754  134.489  -0.704  -0.097   -5.732  C23   HOP  23  
HOP  C24   C24   C  0  1  N  N  N  15.511  83.811  134.118   0.668  -0.018   -6.404  C24   HOP  24  
HOP  C25   C25   C  0  1  N  N  N  14.125  84.457  134.332   0.492  -0.015   -7.924  C25   HOP  25  
HOP  C26   C26   C  0  1  N  N  N  13.288  83.779  135.414   1.844   0.061   -8.586  C26   HOP  26  
HOP  O27   O27   O  0  1  N  N  N  13.532  83.863  136.626   2.845   0.110   -7.911  O27   HOP  27  
HOP  O28   O28   O  0  1  N  N  N  12.237  83.070  134.892   1.935   0.077   -9.925  O28   HOP  28  
HOP  H1    H1    H  0  1  N  N  N  28.990  79.593  125.038   1.384  -0.108    9.926  H1    HOP  29  
HOP  H2    H2    H  0  1  N  N  N  26.743  79.704  123.884  -0.872  -0.219    8.947  H2    HOP  30  
HOP  H6    H6    H  0  1  N  N  N  29.260  80.447  127.392   3.358   0.007    8.458  H6    HOP  31  
HOP  H5    H5    H  0  1  N  N  N  27.311  81.409  128.601   3.075   0.011    6.012  H5    HOP  32  
HOP  H3    H3    H  0  1  N  N  N  24.778  80.661  125.078  -1.155  -0.210    6.501  H3    HOP  33  
HOP  H7    H7    H  0  1  N  N  N  23.776  81.483  127.024   1.747  -0.044    4.131  H7    HOP  34  
HOP  H121  1H12  H  0  0  N  N  N  25.706  83.569  128.304   0.432   2.025    4.504  H121  HOP  35  
HOP  H122  2H12  H  0  0  N  N  N  24.895  83.759  126.825  -1.048   1.053    4.674  H122  HOP  36  
HOP  H11   H11   H  0  1  N  N  N  22.599  83.606  127.998   0.730   1.167    2.197  H11   HOP  37  
HOP  H10   H10   H  0  1  N  N  N  24.292  83.486  130.568  -1.932  -0.229    2.721  H10   HOP  38  
HOP  H91   1H9   H  0  1  N  N  N  23.086  81.165  130.828   0.863  -1.327    2.177  H91   HOP  39  
HOP  H92   2H9   H  0  1  N  N  N  22.267  81.382  129.361  -0.618  -2.298    2.347  H92   HOP  40  
HOP  H81   1H8   H  0  1  N  N  N  24.347  79.942  128.989   0.660  -2.247    4.471  H81   HOP  41  
HOP  H82   2H8   H  0  1  N  N  N  25.373  81.100  129.689  -0.915  -1.441    4.655  H82   HOP  42  
HOP  H14   H14   H  0  1  N  N  N  20.623  83.057  129.385  -3.260  -0.286    0.845  H14   HOP  43  
HOP  H15   H15   H  0  1  N  N  N  18.702  83.930  130.688  -3.554  -0.282   -1.596  H15   HOP  44  
HOP  H17   H17   H  0  1  N  N  N  21.465  85.498  133.724   0.699  -0.050   -2.088  H17   HOP  45  
HOP  H18   H18   H  0  1  N  N  N  23.387  84.624  132.407   0.971  -0.050    0.356  H18   HOP  46  
HOP  HO9   HO9   H  0  1  N  N  N  22.950  85.609  129.094  -0.551   3.028    2.580  HO9   HOP  47  
HOP  HN2   HN2   H  0  1  N  N  N  18.149  83.434  133.520   0.353  -0.054   -3.891  HN2   HOP  48  
HOP  H231  1H23  H  0  0  N  N  N  16.880  84.754  135.584  -1.207  -1.013   -6.041  H231  HOP  49  
HOP  H232  2H23  H  0  0  N  N  N  16.394  85.828  134.378  -1.303   0.764   -6.027  H232  HOP  50  
HOP  H241  1H24  H  0  0  N  N  N  15.619  83.435  133.073   1.171   0.897   -6.095  H241  HOP  51  
HOP  H242  2H24  H  0  0  N  N  N  15.590  82.844  134.667   1.267  -0.879   -6.109  H242  HOP  52  
HOP  H251  1H25  H  0  0  N  N  N  14.228  85.547  134.541  -0.011  -0.931   -8.233  H251  HOP  53  
HOP  H252  2H25  H  0  0  N  N  N  13.561  84.503  133.371  -0.106   0.845   -8.219  H252  HOP  54  
HOP  HO8   HO8   H  0  1  N  N  N  11.716  82.648  135.565   2.802   0.127  -10.350  HO8   HOP  55  
#   #
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
HOP  C1   C2    SING  Y  N   1  
HOP  C1   C6    DOUB  Y  N   2  
HOP  C1   H1    SING  N  N   3  
HOP  C2   C3    DOUB  Y  N   4  
HOP  C2   H2    SING  N  N   5  
HOP  C6   C5    SING  Y  N   6  
HOP  C6   H6    SING  N  N   7  
HOP  C5   C4    DOUB  Y  N   8  
HOP  C5   H5    SING  N  N   9  
HOP  C4   C3    SING  Y  N  10  
HOP  C4   C7    SING  N  N  11  
HOP  C3   H3    SING  N  N  12  
HOP  C7   C12   SING  N  N  13  
HOP  C7   C8    SING  N  N  14  
HOP  C7   H7    SING  N  N  15  
HOP  C12  C11   SING  N  N  16  
HOP  C12  H121  SING  N  N  17  
HOP  C12  H122  SING  N  N  18  
HOP  C11  C10   SING  N  N  19  
HOP  C11  O19   SING  N  N  20  
HOP  C11  H11   SING  N  N  21  
HOP  C10  C9    SING  N  N  22  
HOP  C10  C13   SING  N  N  23  
HOP  C10  H10   SING  N  N  24  
HOP  C9   C8    SING  N  N  25  
HOP  C9   H91   SING  N  N  26  
HOP  C9   H92   SING  N  N  27  
HOP  C8   H81   SING  N  N  28  
HOP  C8   H82   SING  N  N  29  
HOP  C13  C14   DOUB  Y  N  30  
HOP  C13  C18   SING  Y  N  31  
HOP  C14  C15   SING  Y  N  32  
HOP  C14  H14   SING  N  N  33  
HOP  C15  C16   DOUB  Y  N  34  
HOP  C15  H15   SING  N  N  35  
HOP  C16  C17   SING  Y  N  36  
HOP  C16  C20   SING  N  N  37  
HOP  C17  C18   DOUB  Y  N  38  
HOP  C17  H17   SING  N  N  39  
HOP  C18  H18   SING  N  N  40  
HOP  O19  HO9   SING  N  N  41  
HOP  C20  O21   DOUB  N  N  42  
HOP  C20  N22   SING  N  N  43  
HOP  N22  C23   SING  N  N  44  
HOP  N22  HN2   SING  N  N  45  
HOP  C23  C24   SING  N  N  46  
HOP  C23  H231  SING  N  N  47  
HOP  C23  H232  SING  N  N  48  
HOP  C24  C25   SING  N  N  49  
HOP  C24  H241  SING  N  N  50  
HOP  C24  H242  SING  N  N  51  
HOP  C25  C26   SING  N  N  52  
HOP  C25  H251  SING  N  N  53  
HOP  C25  H252  SING  N  N  54  
HOP  C26  O27   DOUB  N  N  55  
HOP  C26  O28   SING  N  N  56  
HOP  O28  HO8   SING  N  N  57  
#   #
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
HOP  SMILES            ACDLabs               10.04  "O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O"  
HOP  SMILES_CANONICAL  CACTVS                3.341  "O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3"  
HOP  SMILES            CACTVS                3.341  "O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3"  
HOP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O"  
HOP  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O"  
HOP  InChI             InChI                 1.03   "InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1"  
HOP  InChIKey          InChI                 1.03   OBWILOKKNDYPLX-HBMCJLEFSA-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
HOP  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-[({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}carbonyl)amino]butanoic acid"  
HOP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenyl-cyclohexyl]phenyl]carbonylamino]butanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HOP  "Create component"   1999-07-08  RCSB  
HOP  "Modify descriptor"  2011-06-04  RCSB  
HOP  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HOP
_pdbx_chem_comp_synonyms.name        OXY-COPE-HAPTEN
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
