data_TXF
#

_chem_comp.id                                   TXF
_chem_comp.name                                 "(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H31 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        GSK5182
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-11-16
_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                       417.540
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TXF
_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       2EWP
_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
TXF  O29   O29   O  0  1  N  N  N  12.238  -14.221  84.591   3.496   5.007  -0.774  O29   TXF   1  
TXF  C26   C26   C  0  1  Y  N  N  12.942  -13.076  84.813   2.924   3.801  -0.523  C26   TXF   2  
TXF  C25   C25   C  0  1  Y  N  N  14.324  -13.084  84.678   2.097   3.215  -1.473  C25   TXF   3  
TXF  C24   C24   C  0  1  Y  N  N  15.056  -11.929  84.911   1.515   1.991  -1.222  C24   TXF   4  
TXF  C27   C27   C  0  1  Y  N  N  12.289  -11.911  85.179   3.168   3.156   0.683  C27   TXF   5  
TXF  C28   C28   C  0  1  Y  N  N  13.022  -10.747  85.400   2.585   1.934   0.943  C28   TXF   6  
TXF  C23   C23   C  0  1  Y  N  N  14.413  -10.732  85.251   1.758   1.340  -0.011  C23   TXF   7  
TXF  C11   C11   C  0  1  N  N  N  15.178   -9.452  85.540   1.135   0.026   0.262  C11   TXF   8  
TXF  C12   C12   C  0  1  N  N  N  16.166   -8.969  84.791   1.912  -1.077   0.401  C12   TXF   9  
TXF  C17   C17   C  0  1  Y  N  N  16.870   -7.701  85.165   3.377  -0.950   0.398  C17   TXF  10  
TXF  C22   C22   C  0  1  Y  N  N  16.816   -6.589  84.334   4.112  -1.264   1.546  C22   TXF  11  
TXF  C21   C21   C  0  1  Y  N  N  17.498   -5.429  84.696   5.485  -1.143   1.535  C21   TXF  12  
TXF  C20   C20   C  0  1  Y  N  N  18.237   -5.380  85.878   6.137  -0.711   0.392  C20   TXF  13  
TXF  C19   C19   C  0  1  Y  N  N  18.303   -6.494  86.702   5.416  -0.397  -0.747  C19   TXF  14  
TXF  C18   C18   C  0  1  Y  N  N  17.629   -7.657  86.343   4.043  -0.519  -0.754  C18   TXF  15  
TXF  C13   C13   C  0  1  N  N  N  16.647   -9.651  83.531   1.273  -2.433   0.557  C13   TXF  16  
TXF  C14   C14   C  0  1  N  N  N  17.991  -10.320  83.689   1.159  -3.104  -0.813  C14   TXF  17  
TXF  C15   C15   C  0  1  N  N  N  18.727  -10.277  82.361   0.625  -4.527  -0.640  C15   TXF  18  
TXF  O16   O16   O  0  1  N  N  N  18.041  -10.969  81.325   0.518  -5.155  -1.920  O16   TXF  19  
TXF  C8    C8    C  0  1  Y  N  N  14.682   -8.758  86.768  -0.335  -0.084   0.385  C8    TXF  20  
TXF  C7    C7    C  0  1  Y  N  N  14.209   -7.448  86.704  -0.914  -0.383   1.620  C7    TXF  21  
TXF  C6    C6    C  0  1  Y  N  N  13.692   -6.843  87.851  -2.284  -0.485   1.730  C6    TXF  22  
TXF  C9    C9    C  0  1  Y  N  N  14.600   -9.475  87.959  -1.147   0.111  -0.734  C9    TXF  23  
TXF  C10   C10   C  0  1  Y  N  N  14.088   -8.876  89.094  -2.516   0.002  -0.617  C10   TXF  24  
TXF  C5    C5    C  0  1  Y  N  N  13.633   -7.561  89.051  -3.089  -0.290   0.615  C5    TXF  25  
TXF  O4    O4    O  0  1  N  N  N  13.122   -6.965  90.176  -4.439  -0.391   0.727  O4    TXF  26  
TXF  C3    C3    C  0  1  N  N  N  12.465   -7.721  91.197  -4.981  -0.141  -0.571  C3    TXF  27  
TXF  C2    C2    C  0  1  N  N  N  12.213   -6.846  92.418  -6.507  -0.240  -0.514  C2    TXF  28  
TXF  N1    N1    N  0  1  N  N  N  11.063   -5.963  92.189  -7.036   0.831   0.341  N1    TXF  29  
TXF  C31   C31   C  0  1  N  N  N  11.351   -4.946  91.154  -6.970   2.070  -0.447  C31   TXF  30  
TXF  C30   C30   C  0  1  N  N  N  10.668   -5.365  93.484  -8.460   0.540   0.551  C30   TXF  31  
TXF  H29   H29   H  0  1  N  N  N  12.074  -14.317  83.660   2.882   5.680  -0.451  H29   TXF  32  
TXF  H25   H25   H  0  1  N  N  N  14.831  -13.993  84.390   1.910   3.719  -2.409  H25   TXF  33  
TXF  H24   H24   H  0  1  N  N  N  16.133  -11.953  84.829   0.873   1.536  -1.961  H24   TXF  34  
TXF  H27   H27   H  0  1  N  N  N  11.215  -11.905  85.293   3.811   3.615   1.419  H27   TXF  35  
TXF  H28   H28   H  0  1  N  N  N  12.509   -9.842  85.691   2.775   1.434   1.881  H28   TXF  36  
TXF  H22   H22   H  0  1  N  N  N  16.250   -6.623  83.415   3.605  -1.601   2.438  H22   TXF  37  
TXF  H21   H21   H  0  1  N  N  N  17.454   -4.560  84.056   6.054  -1.385   2.420  H21   TXF  38  
TXF  H20   H20   H  0  1  N  N  N  18.758   -4.474  86.152   7.212  -0.618   0.390  H20   TXF  39  
TXF  H19   H19   H  0  1  N  N  N  18.875   -6.459  87.618   5.932  -0.060  -1.634  H19   TXF  40  
TXF  H18   H18   H  0  1  N  N  N  17.691   -8.531  86.975   3.482  -0.274  -1.644  H18   TXF  41  
TXF  H131  1H13  H  0  0  N  N  N  16.756   -8.875  82.760   1.887  -3.050   1.214  H131  TXF  42  
TXF  H132  2H13  H  0  0  N  N  N  15.911  -10.420  83.254   0.279  -2.319   0.990  H132  TXF  43  
TXF  H141  1H14  H  0  0  N  N  N  17.850  -11.365  84.001   0.476  -2.533  -1.441  H141  TXF  44  
TXF  H142  2H14  H  0  0  N  N  N  18.579   -9.791  84.454   2.142  -3.140  -1.283  H142  TXF  45  
TXF  H151  1H15  H  0  0  N  N  N  19.699  -10.772  82.504   1.308  -5.099  -0.011  H151  TXF  46  
TXF  H152  2H15  H  0  0  N  N  N  18.837   -9.225  82.060  -0.358  -4.492  -0.170  H152  TXF  47  
TXF  H16   H16   H  0  1  N  N  N  17.888  -10.379  80.597   0.179  -6.047  -1.767  H16   TXF  48  
TXF  H7    H7    H  0  1  N  N  N  14.242   -6.904  85.772  -0.289  -0.535   2.487  H7    TXF  49  
TXF  H6    H6    H  0  1  N  N  N  13.338   -5.823  87.812  -2.733  -0.716   2.685  H6    TXF  50  
TXF  H9    H9    H  0  1  N  N  N  14.937  -10.500  87.996  -0.703   0.343  -1.690  H9    TXF  51  
TXF  H10   H10   H  0  1  N  N  N  14.041   -9.431  90.019  -3.145   0.153  -1.481  H10   TXF  52  
TXF  H31   1H3   H  0  1  N  N  N  13.106   -8.567  91.487  -4.595  -0.880  -1.274  H31   TXF  53  
TXF  H32   2H3   H  0  1  N  N  N  11.504   -8.092  90.812  -4.694   0.857  -0.899  H32   TXF  54  
TXF  H21A  1H2   H  0  0  N  N  N  13.104   -6.229  92.604  -6.793  -1.208  -0.102  H21A  TXF  55  
TXF  H22A  2H2   H  0  0  N  N  N  12.006   -7.489  93.286  -6.916  -0.138  -1.519  H22A  TXF  56  
TXF  H311  1H31  H  0  0  N  N  N  10.541   -4.941  90.410  -5.927   2.329  -0.630  H311  TXF  57  
TXF  H312  2H31  H  0  0  N  N  N  12.303   -5.186  90.659  -7.480   1.923  -1.399  H312  TXF  58  
TXF  H313  3H31  H  0  0  N  N  N  11.422   -3.954  91.624  -7.453   2.877   0.104  H313  TXF  59  
TXF  H301  1H30  H  0  0  N  N  N   9.704   -4.847  93.370  -8.973   0.522  -0.411  H301  TXF  60  
TXF  H302  2H30  H  0  0  N  N  N  11.436   -4.646  93.805  -8.565  -0.430   1.036  H302  TXF  61  
TXF  H303  3H30  H  0  0  N  N  N  10.570   -6.158  94.240  -8.899   1.312   1.183  H303  TXF  62  
#   #
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
TXF  O29  C26   SING  N  N   1  
TXF  O29  H29   SING  N  N   2  
TXF  C26  C25   DOUB  Y  N   3  
TXF  C26  C27   SING  Y  N   4  
TXF  C25  C24   SING  Y  N   5  
TXF  C25  H25   SING  N  N   6  
TXF  C24  C23   DOUB  Y  N   7  
TXF  C24  H24   SING  N  N   8  
TXF  C27  C28   DOUB  Y  N   9  
TXF  C27  H27   SING  N  N  10  
TXF  C28  C23   SING  Y  N  11  
TXF  C28  H28   SING  N  N  12  
TXF  C23  C11   SING  N  N  13  
TXF  C11  C12   DOUB  N  Z  14  
TXF  C11  C8    SING  N  N  15  
TXF  C12  C17   SING  N  N  16  
TXF  C12  C13   SING  N  N  17  
TXF  C17  C22   DOUB  Y  N  18  
TXF  C17  C18   SING  Y  N  19  
TXF  C22  C21   SING  Y  N  20  
TXF  C22  H22   SING  N  N  21  
TXF  C21  C20   DOUB  Y  N  22  
TXF  C21  H21   SING  N  N  23  
TXF  C20  C19   SING  Y  N  24  
TXF  C20  H20   SING  N  N  25  
TXF  C19  C18   DOUB  Y  N  26  
TXF  C19  H19   SING  N  N  27  
TXF  C18  H18   SING  N  N  28  
TXF  C13  C14   SING  N  N  29  
TXF  C13  H131  SING  N  N  30  
TXF  C13  H132  SING  N  N  31  
TXF  C14  C15   SING  N  N  32  
TXF  C14  H141  SING  N  N  33  
TXF  C14  H142  SING  N  N  34  
TXF  C15  O16   SING  N  N  35  
TXF  C15  H151  SING  N  N  36  
TXF  C15  H152  SING  N  N  37  
TXF  O16  H16   SING  N  N  38  
TXF  C8   C7    DOUB  Y  N  39  
TXF  C8   C9    SING  Y  N  40  
TXF  C7   C6    SING  Y  N  41  
TXF  C7   H7    SING  N  N  42  
TXF  C6   C5    DOUB  Y  N  43  
TXF  C6   H6    SING  N  N  44  
TXF  C9   C10   DOUB  Y  N  45  
TXF  C9   H9    SING  N  N  46  
TXF  C10  C5    SING  Y  N  47  
TXF  C10  H10   SING  N  N  48  
TXF  C5   O4    SING  N  N  49  
TXF  O4   C3    SING  N  N  50  
TXF  C3   C2    SING  N  N  51  
TXF  C3   H31   SING  N  N  52  
TXF  C3   H32   SING  N  N  53  
TXF  C2   N1    SING  N  N  54  
TXF  C2   H21A  SING  N  N  55  
TXF  C2   H22A  SING  N  N  56  
TXF  N1   C31   SING  N  N  57  
TXF  N1   C30   SING  N  N  58  
TXF  C31  H311  SING  N  N  59  
TXF  C31  H312  SING  N  N  60  
TXF  C31  H313  SING  N  N  61  
TXF  C30  H301  SING  N  N  62  
TXF  C30  H302  SING  N  N  63  
TXF  C30  H303  SING  N  N  64  
#   #
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
TXF  SMILES            ACDLabs               10.04  "O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CCCO)CCN(C)C"  
TXF  SMILES_CANONICAL  CACTVS                3.341  "CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c2ccccc2)/c3ccc(O)cc3"  
TXF  SMILES            CACTVS                3.341  "CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(O)cc3"  
TXF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN(C)CCOc1ccc(cc1)/C(=C(/CCCO)\c2ccccc2)/c3ccc(cc3)O"  
TXF  SMILES            "OpenEye OEToolkits"  1.5.0  "CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(cc3)O"  
TXF  InChI             InChI                 1.03   "InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-"  
TXF  InChIKey          InChI                 1.03   ZVSFNBNLNLXEFQ-RQZHXJHFSA-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
TXF  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol"  
TXF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-5-hydroxy-2-phenyl-pent-1-enyl]phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TXF  "Create component"   2005-11-16  RCSB  
TXF  "Modify descriptor"  2011-06-04  RCSB  
TXF  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TXF
_pdbx_chem_comp_synonyms.name        GSK5182
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
