data_QU7
#

_chem_comp.id                                   QU7
_chem_comp.name                                 "(1S,3aS,6aS)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H34 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SS-RJW100
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-20
_chem_comp.pdbx_modified_date                   2020-12-18
_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                       386.569
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QU7
_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       6VC2
_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
QU7  C01  C1   C  0  1  N  N  S  10.706  -1.790  14.173   2.299  -0.714   1.393  C01  QU7   1  
QU7  C02  C2   C  0  1  N  N  S   9.419  -1.153  14.794   3.021   0.274   2.322  C02  QU7   2  
QU7  C04  C3   C  0  1  N  N  N   9.185  -0.019  13.818   3.637   1.369   1.441  C04  QU7   3  
QU7  C05  C4   C  0  1  N  N  N   9.641  -0.484  12.470   3.287   1.030  -0.016  C05  QU7   4  
QU7  C06  C5   C  0  1  N  N  S  10.765  -1.529  12.595   2.116   0.037   0.046  C06  QU7   5  
QU7  C07  C6   C  0  1  N  N  N  12.090  -0.860  12.124   2.115  -0.905  -1.131  C07  QU7   6  
QU7  C08  C7   C  0  1  Y  N  N  13.511  -1.252  12.555   1.145  -2.019  -1.185  C08  QU7   7  
QU7  C09  C8   C  0  1  Y  N  N  13.908  -2.584  12.743   1.587  -3.338  -1.084  C09  QU7   8  
QU7  C10  C9   C  0  1  Y  N  N  15.216  -2.959  13.142   0.677  -4.374  -1.134  C10  QU7   9  
QU7  C11  C10  C  0  1  Y  N  N  16.188  -1.982  13.366  -0.672  -4.106  -1.285  C11  QU7  10  
QU7  C12  C11  C  0  1  Y  N  N  15.832  -0.641  13.188  -1.117  -2.800  -1.387  C12  QU7  11  
QU7  C13  C12  C  0  1  Y  N  N  14.515  -0.300  12.789  -0.217  -1.755  -1.332  C13  QU7  12  
QU7  C14  C13  C  0  1  N  N  N  11.922   0.161  11.240   2.984  -0.734  -2.117  C14  QU7  13  
QU7  C15  C14  C  0  1  N  N  N  10.424  -2.924  11.879   0.813   0.782   0.196  C15  QU7  14  
QU7  C16  C15  C  0  1  Y  N  N  10.399  -3.051  10.333   0.387   1.908  -0.661  C16  QU7  15  
QU7  C17  C16  C  0  1  Y  N  N  11.506  -2.867   9.475   0.256   3.189  -0.123  C17  QU7  16  
QU7  C18  C17  C  0  1  Y  N  N  11.432  -2.998   8.060  -0.141   4.236  -0.929  C18  QU7  17  
QU7  C19  C18  C  0  1  Y  N  N  10.222  -3.328   7.441  -0.410   4.018  -2.268  C19  QU7  18  
QU7  C20  C19  C  0  1  Y  N  N   9.101  -3.522   8.253  -0.282   2.751  -2.809  C20  QU7  19  
QU7  C21  C20  C  0  1  Y  N  N   9.215  -3.382   9.661   0.119   1.696  -2.014  C21  QU7  20  
QU7  C22  C21  C  0  1  N  N  N  10.616  -3.904  12.826   0.103   0.292   1.198  C22  QU7  21  
QU7  C23  C22  C  0  1  N  N  N  10.785  -5.405  12.609  -1.250   0.805   1.619  C23  QU7  22  
QU7  C24  C23  C  0  1  N  N  N  12.218  -6.026  12.598  -2.343  -0.033   0.953  C24  QU7  23  
QU7  C25  C24  C  0  1  N  N  N  13.116  -5.702  11.384  -3.717   0.488   1.381  C25  QU7  24  
QU7  C26  C25  C  0  1  N  N  N  14.588  -6.165  11.489  -4.810  -0.350   0.715  C26  QU7  25  
QU7  C27  C26  C  0  1  N  N  N  15.049  -7.133  10.398  -6.183   0.171   1.143  C27  QU7  26  
QU7  C28  C27  C  0  1  N  N  N  16.488  -6.981   9.954  -7.277  -0.666   0.477  C28  QU7  27  
QU7  C29  C28  C  0  1  N  N  N  10.685  -3.320  14.238   0.832  -0.852   1.863  C29  QU7  28  
QU7  O03  O1   O  0  1  N  N  N   9.605  -0.607  16.116   4.050  -0.403   3.046  O03  QU7  29  
QU7  H1   H1   H  0  1  N  N  N  11.608  -1.387  14.656   2.814  -1.670   1.303  H1   QU7  30  
QU7  H2   H2   H  0  1  N  N  N   8.588  -1.873  14.762   2.308   0.715   3.019  H2   QU7  31  
QU7  H3   H3   H  0  1  N  N  N   9.762   0.866  14.125   3.217   2.339   1.707  H3   QU7  32  
QU7  H4   H4   H  0  1  N  N  N   8.115   0.234  13.786   4.719   1.385   1.571  H4   QU7  33  
QU7  H5   H5   H  0  1  N  N  N  10.015   0.379  11.900   2.986   1.932  -0.549  H5   QU7  34  
QU7  H6   H6   H  0  1  N  N  N   8.790  -0.934  11.938   4.143   0.570  -0.509  H6   QU7  35  
QU7  H7   H7   H  0  1  N  N  N  13.180  -3.364  12.575   2.640  -3.549  -0.966  H7   QU7  36  
QU7  H8   H8   H  0  1  N  N  N  15.461  -4.003  13.273   1.018  -5.395  -1.056  H8   QU7  37  
QU7  H9   H9   H  0  1  N  N  N  17.188  -2.254  13.669  -1.381  -4.920  -1.325  H9   QU7  38  
QU7  H10  H10  H  0  1  N  N  N  16.562   0.137  13.355  -2.171  -2.597  -1.504  H10  QU7  39  
QU7  H11  H11  H  0  1  N  N  N  14.272   0.744  12.659  -0.566  -0.736  -1.407  H11  QU7  40  
QU7  H12  H12  H  0  1  N  N  N  10.929   0.444  10.924   3.718   0.056  -2.060  H12  QU7  41  
QU7  H13  H13  H  0  1  N  N  N  12.782   0.689  10.855   2.958  -1.385  -2.979  H13  QU7  42  
QU7  H15  H15  H  0  1  N  N  N  12.459  -2.614   9.916   0.465   3.360   0.923  H15  QU7  43  
QU7  H16  H16  H  0  1  N  N  N  12.316  -2.842   7.460  -0.243   5.227  -0.513  H16  QU7  44  
QU7  H17  H17  H  0  1  N  N  N  10.156  -3.430   6.368  -0.721   4.841  -2.895  H17  QU7  45  
QU7  H18  H18  H  0  1  N  N  N   8.150  -3.778   7.810  -0.494   2.588  -3.855  H18  QU7  46  
QU7  H19  H19  H  0  1  N  N  N   8.328  -3.542  10.255   0.219   0.708  -2.438  H19  QU7  47  
QU7  H21  H21  H  0  1  N  N  N  10.327  -5.641  11.637  -1.345   0.732   2.703  H21  QU7  48  
QU7  H22  H22  H  0  1  N  N  N  10.225  -5.909  13.410  -1.354   1.847   1.315  H22  QU7  49  
QU7  H23  H23  H  0  1  N  N  N  12.106  -7.119  12.645  -2.248   0.041  -0.130  H23  QU7  50  
QU7  H24  H24  H  0  1  N  N  N  13.115  -4.611  11.246  -3.812   0.415   2.464  H24  QU7  51  
QU7  H25  H25  H  0  1  N  N  N  14.719  -6.662  12.462  -4.715  -0.276  -0.368  H25  QU7  52  
QU7  H26  H26  H  0  1  N  N  N  15.229  -5.272  11.444  -4.706  -1.391   1.019  H26  QU7  53  
QU7  H27  H27  H  0  1  N  N  N  14.406  -6.983   9.518  -6.279   0.098   2.226  H27  QU7  54  
QU7  H28  H28  H  0  1  N  N  N  14.918  -8.157  10.777  -6.288   1.213   0.839  H28  QU7  55  
QU7  H29  H29  H  0  1  N  N  N  16.711  -7.722   9.172  -7.182  -0.593  -0.606  H29  QU7  56  
QU7  H30  H30  H  0  1  N  N  N  16.643  -5.968   9.554  -7.173  -1.708   0.781  H30  QU7  57  
QU7  H31  H31  H  0  1  N  N  N  17.156  -7.143  10.813  -8.255  -0.295   0.782  H31  QU7  58  
QU7  H32  H32  H  0  1  N  N  N   9.805  -3.648  14.811   0.417  -1.806   1.538  H32  QU7  59  
QU7  H33  H33  H  0  1  N  N  N  11.600  -3.676  14.735   0.771  -0.761   2.948  H33  QU7  60  
QU7  H34  H34  H  0  1  N  N  N   9.752  -1.314  16.733   4.545   0.165   3.651  H34  QU7  61  
QU7  H14  H14  H  0  1  N  N  N  12.739  -5.672  13.500  -2.239  -1.074   1.257  H14  QU7  62  
QU7  H20  H20  H  0  1  N  N  N  12.674  -6.184  10.500  -3.821   1.530   1.077  H20  QU7  63  
#   #
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
QU7  C19  C18  DOUB  Y  N   1  
QU7  C19  C20  SING  Y  N   2  
QU7  C18  C17  SING  Y  N   3  
QU7  C20  C21  DOUB  Y  N   4  
QU7  C17  C16  DOUB  Y  N   5  
QU7  C21  C16  SING  Y  N   6  
QU7  C28  C27  SING  N  N   7  
QU7  C16  C15  SING  N  N   8  
QU7  C27  C26  SING  N  N   9  
QU7  C14  C07  DOUB  N  N  10  
QU7  C25  C26  SING  N  N  11  
QU7  C25  C24  SING  N  N  12  
QU7  C15  C06  SING  N  N  13  
QU7  C15  C22  DOUB  N  N  14  
QU7  C07  C08  SING  N  N  15  
QU7  C07  C06  SING  N  N  16  
QU7  C05  C06  SING  N  N  17  
QU7  C05  C04  SING  N  N  18  
QU7  C08  C09  DOUB  Y  N  19  
QU7  C08  C13  SING  Y  N  20  
QU7  C06  C01  SING  N  N  21  
QU7  C24  C23  SING  N  N  22  
QU7  C23  C22  SING  N  N  23  
QU7  C09  C10  SING  Y  N  24  
QU7  C13  C12  DOUB  Y  N  25  
QU7  C22  C29  SING  N  N  26  
QU7  C10  C11  DOUB  Y  N  27  
QU7  C12  C11  SING  Y  N  28  
QU7  C04  C02  SING  N  N  29  
QU7  C01  C29  SING  N  N  30  
QU7  C01  C02  SING  N  N  31  
QU7  C02  O03  SING  N  N  32  
QU7  C01  H1   SING  N  N  33  
QU7  C02  H2   SING  N  N  34  
QU7  C04  H3   SING  N  N  35  
QU7  C04  H4   SING  N  N  36  
QU7  C05  H5   SING  N  N  37  
QU7  C05  H6   SING  N  N  38  
QU7  C09  H7   SING  N  N  39  
QU7  C10  H8   SING  N  N  40  
QU7  C11  H9   SING  N  N  41  
QU7  C12  H10  SING  N  N  42  
QU7  C13  H11  SING  N  N  43  
QU7  C14  H12  SING  N  N  44  
QU7  C14  H13  SING  N  N  45  
QU7  C17  H15  SING  N  N  46  
QU7  C18  H16  SING  N  N  47  
QU7  C19  H17  SING  N  N  48  
QU7  C20  H18  SING  N  N  49  
QU7  C21  H19  SING  N  N  50  
QU7  C23  H21  SING  N  N  51  
QU7  C23  H22  SING  N  N  52  
QU7  C24  H23  SING  N  N  53  
QU7  C25  H24  SING  N  N  54  
QU7  C26  H25  SING  N  N  55  
QU7  C26  H26  SING  N  N  56  
QU7  C27  H27  SING  N  N  57  
QU7  C27  H28  SING  N  N  58  
QU7  C28  H29  SING  N  N  59  
QU7  C28  H30  SING  N  N  60  
QU7  C28  H31  SING  N  N  61  
QU7  C29  H32  SING  N  N  62  
QU7  C29  H33  SING  N  N  63  
QU7  O03  H34  SING  N  N  64  
QU7  C24  H14  SING  N  N  65  
QU7  C25  H20  SING  N  N  66  
#   #
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
QU7  SMILES            ACDLabs               12.01  "C21CC(=C(C1(CCC2O)/C(c3ccccc3)=C)c4ccccc4)CCCCCC"  
QU7  InChI             InChI                 1.03   "InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m1/s1"  
QU7  InChIKey          InChI                 1.03   ZFXMYHPLTQTTFW-FULLSBAXSA-N  
QU7  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCC1=C(c2ccccc2)[C@]3(CC[C@H](O)[C@H]3C1)C(=C)c4ccccc4"  
QU7  SMILES            CACTVS                3.385  "CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4"  
QU7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCC1=C([C@]2(CC[C@@H]([C@H]2C1)O)C(=C)c3ccccc3)c4ccccc4"  
QU7  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4"  
#   #
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
QU7  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S,3aS,6aS)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol"  
QU7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{S},3~{a}~{S},6~{a}~{S})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QU7
_pdbx_chem_comp_synonyms.name        SS-RJW100
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QU7  "Create component"  2019-12-20  RCSB  
QU7  "Modify synonyms"   2020-06-05  PDBE  
QU7  "Initial release"   2020-12-23  RCSB  
##
