data_QTB
#

_chem_comp.id                                   QTB
_chem_comp.name                                 "(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H28 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-06
_chem_comp.pdbx_modified_date                   2021-07-23
_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                       260.414
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QTB
_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       6ZZY
_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
QTB  C01  C1   C  0  1  N  N  N  205.955  170.891  136.453   1.379   0.298   1.653  C01  QTB   1  
QTB  C02  C2   C  0  1  N  N  N  206.600  170.470  135.153   1.274  -0.011   0.182  C02  QTB   2  
QTB  C03  C3   C  0  1  N  N  N  205.913  170.315  134.030   2.399  -0.149  -0.566  C03  QTB   3  
QTB  C04  C4   C  0  1  N  N  N  204.536  170.463  133.627   3.664  -0.004   0.033  C04  QTB   4  
QTB  C05  C5   C  0  1  N  N  N  204.214  169.867  132.450   4.794  -0.143  -0.717  C05  QTB   5  
QTB  C06  C6   C  0  1  N  N  N  202.861  169.901  131.864   6.055   0.002  -0.120  C06  QTB   6  
QTB  C08  C7   C  0  1  N  N  N  202.350  168.741  131.036   7.304  -0.151  -0.949  C08  QTB   7  
QTB  C09  C8   C  0  1  N  N  N  208.025  170.252  135.343  -0.001  -0.157  -0.423  C09  QTB   8  
QTB  C10  C9   C  0  1  N  N  N  208.576  170.653  136.503  -1.108  -0.021   0.313  C10  QTB   9  
QTB  C11  C10  C  0  1  N  N  R  209.933  170.565  136.968  -2.463  -0.176  -0.329  C11  QTB  10  
QTB  C12  C11  C  0  1  N  N  R  210.588  171.749  137.089  -3.218  -1.324   0.344  C12  QTB  11  
QTB  C13  C12  C  0  1  N  N  N  210.479  172.825  136.080  -2.424  -2.622   0.181  C13  QTB  12  
QTB  C14  C13  C  0  1  N  N  N  211.683  171.892  138.046  -4.593  -1.482  -0.308  C14  QTB  13  
QTB  C15  C14  C  0  1  N  N  N  212.478  170.634  138.236  -5.387  -0.184  -0.144  C15  QTB  14  
QTB  C16  C15  C  0  1  N  N  N  211.587  169.469  138.523  -4.632   0.964  -0.818  C16  QTB  15  
QTB  C17  C16  C  0  1  N  N  N  210.481  169.256  137.479  -3.257   1.122  -0.166  C17  QTB  16  
QTB  C18  C17  C  0  1  N  N  N  209.397  168.399  138.112  -3.430   1.429   1.323  C18  QTB  17  
QTB  C19  C18  C  0  1  N  N  N  210.980  168.531  136.242  -2.501   2.269  -0.839  C19  QTB  18  
QTB  O07  O1   O  0  1  N  N  N  202.128  170.854  132.035   6.140   0.250   1.067  O07  QTB  19  
QTB  H1   H1   H  0  1  N  N  N  206.721  170.952  137.240   1.421  -0.634   2.217  H1   QTB  20  
QTB  H2   H2   H  0  1  N  N  N  205.482  171.876  136.325   2.284   0.876   1.839  H2   QTB  21  
QTB  H3   H3   H  0  1  N  N  N  205.192  170.152  136.740   0.509   0.874   1.967  H3   QTB  22  
QTB  H4   H4   H  0  1  N  N  N  206.542  169.998  133.211   2.324  -0.370  -1.620  H4   QTB  23  
QTB  H5   H5   H  0  1  N  N  N  203.814  171.008  134.218   3.739   0.217   1.087  H5   QTB  24  
QTB  H6   H6   H  0  1  N  N  N  204.990  169.340  131.915   4.719  -0.364  -1.772  H6   QTB  25  
QTB  H7   H7   H  0  1  N  N  N  201.326  168.956  130.695   8.180  -0.006  -0.317  H7   QTB  26  
QTB  H8   H8   H  0  1  N  N  N  203.004  168.597  130.163   7.331  -1.151  -1.383  H8   QTB  27  
QTB  H9   H9   H  0  1  N  N  N  202.348  167.827  131.648   7.304   0.591  -1.747  H9   QTB  28  
QTB  H10  H10  H  0  1  N  N  N  208.623  169.782  134.576  -0.076  -0.378  -1.477  H10  QTB  29  
QTB  H11  H11  H  0  1  N  N  N  207.888  171.115  137.196  -1.033   0.200   1.367  H11  QTB  30  
QTB  H12  H12  H  0  1  N  N  N  210.324  170.390  135.955  -2.339  -0.395  -1.390  H12  QTB  31  
QTB  H13  H13  H  0  1  N  N  N  209.838  172.194  137.759  -3.342  -1.105   1.405  H13  QTB  32  
QTB  H14  H14  H  0  1  N  N  N  211.094  173.683  136.390  -1.445  -2.510   0.645  H14  QTB  33  
QTB  H15  H15  H  0  1  N  N  N  210.833  172.453  135.107  -2.962  -3.440   0.660  H15  QTB  34  
QTB  H16  H16  H  0  1  N  N  N  209.429  173.140  135.992  -2.301  -2.841  -0.880  H16  QTB  35  
QTB  H17  H17  H  0  1  N  N  N  212.360  172.681  137.686  -4.470  -1.701  -1.368  H17  QTB  36  
QTB  H18  H18  H  0  1  N  N  N  211.260  172.187  139.018  -5.131  -2.299   0.172  H18  QTB  37  
QTB  H19  H19  H  0  1  N  N  N  213.051  170.430  137.320  -6.366  -0.296  -0.609  H19  QTB  38  
QTB  H20  H20  H  0  1  N  N  N  213.171  170.772  139.079  -5.510   0.035   0.916  H20  QTB  39  
QTB  H21  H21  H  0  1  N  N  N  211.112  169.630  139.502  -4.508   0.745  -1.878  H21  QTB  40  
QTB  H22  H22  H  0  1  N  N  N  212.207  168.561  138.561  -5.197   1.889  -0.701  H22  QTB  41  
QTB  H23  H23  H  0  1  N  N  N  209.014  168.899  139.014  -2.450   1.541   1.787  H23  QTB  42  
QTB  H24  H24  H  0  1  N  N  N  208.576  168.258  137.394  -3.995   2.354   1.439  H24  QTB  43  
QTB  H25  H25  H  0  1  N  N  N  209.817  167.420  138.386  -3.968   0.612   1.803  H25  QTB  44  
QTB  H26  H26  H  0  1  N  N  N  211.400  167.556  136.532  -2.378   2.050  -1.900  H26  QTB  45  
QTB  H27  H27  H  0  1  N  N  N  210.143  168.377  135.545  -3.067   3.194  -0.723  H27  QTB  46  
QTB  H28  H28  H  0  1  N  N  N  211.759  169.134  135.753  -1.522   2.382  -0.375  H28  QTB  47  
#   #
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
QTB  C08  C06  SING  N  N   1  
QTB  C06  O07  DOUB  N  N   2  
QTB  C06  C05  SING  N  N   3  
QTB  C05  C04  DOUB  N  E   4  
QTB  C04  C03  SING  N  N   5  
QTB  C03  C02  DOUB  N  E   6  
QTB  C02  C09  SING  N  N   7  
QTB  C02  C01  SING  N  N   8  
QTB  C09  C10  DOUB  N  E   9  
QTB  C13  C12  SING  N  N  10  
QTB  C19  C17  SING  N  N  11  
QTB  C10  C11  SING  N  N  12  
QTB  C11  C12  SING  N  N  13  
QTB  C11  C17  SING  N  N  14  
QTB  C12  C14  SING  N  N  15  
QTB  C17  C18  SING  N  N  16  
QTB  C17  C16  SING  N  N  17  
QTB  C14  C15  SING  N  N  18  
QTB  C15  C16  SING  N  N  19  
QTB  C01  H1   SING  N  N  20  
QTB  C01  H2   SING  N  N  21  
QTB  C01  H3   SING  N  N  22  
QTB  C03  H4   SING  N  N  23  
QTB  C04  H5   SING  N  N  24  
QTB  C05  H6   SING  N  N  25  
QTB  C08  H7   SING  N  N  26  
QTB  C08  H8   SING  N  N  27  
QTB  C08  H9   SING  N  N  28  
QTB  C09  H10  SING  N  N  29  
QTB  C10  H11  SING  N  N  30  
QTB  C11  H12  SING  N  N  31  
QTB  C12  H13  SING  N  N  32  
QTB  C13  H14  SING  N  N  33  
QTB  C13  H15  SING  N  N  34  
QTB  C13  H16  SING  N  N  35  
QTB  C14  H17  SING  N  N  36  
QTB  C14  H18  SING  N  N  37  
QTB  C15  H19  SING  N  N  38  
QTB  C15  H20  SING  N  N  39  
QTB  C16  H21  SING  N  N  40  
QTB  C16  H22  SING  N  N  41  
QTB  C18  H23  SING  N  N  42  
QTB  C18  H24  SING  N  N  43  
QTB  C18  H25  SING  N  N  44  
QTB  C19  H26  SING  N  N  45  
QTB  C19  H27  SING  N  N  46  
QTB  C19  H28  SING  N  N  47  
#   #
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
QTB  InChI             InChI                 1.03   "InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1"  
QTB  InChIKey          InChI                 1.03   WXNCHUZBWWHNPM-FHRFKLSGSA-N  
QTB  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=O"  
QTB  SMILES            CACTVS                3.385  "C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O"  
QTB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CCCC(C1/C=C/C(=C/C=C/C(=O)C)/C)(C)C"  
QTB  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCCC(C1C=CC(=CC=CC(=O)C)C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          QTB
_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       "(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QTB  "Create component"  2020-08-06  PDBE  
QTB  "Initial release"   2021-07-28  RCSB  
##
