data_1GF
#

_chem_comp.id                                   1GF
_chem_comp.name                                 "(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C35 H33 F O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-21
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       600.630
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1GF
_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       7F2M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
1GF  C1   C1   C  0  1  Y  N  N  19.038   4.686  15.795   2.679  -1.290   0.448  C1   1GF   1  
1GF  C2   C2   C  0  1  Y  N  N  19.852   4.851  14.676   3.171  -0.032   0.092  C2   1GF   2  
1GF  C3   C3   C  0  1  Y  N  N  19.296   5.115  13.444   2.304   1.010  -0.185  C3   1GF   3  
1GF  C4   C4   C  0  1  Y  N  N  17.931   5.260  13.339   0.931   0.815  -0.110  C4   1GF   4  
1GF  C5   C5   C  0  1  Y  N  N  17.072   5.148  14.441   0.441  -0.449   0.259  C5   1GF   5  
1GF  C10  C6   C  0  1  N  N  N  15.617   5.389  14.226  -1.021  -0.634   0.359  C10  1GF   6  
1GF  C11  C7   C  0  1  Y  N  N  15.766   5.789  10.485  -1.953   2.977  -0.060  C11  1GF   7  
1GF  C12  C8   C  0  1  Y  N  N  14.430   5.830  10.157  -3.288   2.963   0.296  C12  1GF   8  
1GF  C13  C9   C  0  1  Y  N  N  13.425   5.898  11.139  -3.910   1.761   0.677  C13  1GF   9  
1GF  C14  C10  C  0  1  Y  N  N  13.817   5.802  12.484  -3.183   0.574   0.697  C14  1GF  10  
1GF  C36  C11  C  0  1  Y  N  N  22.436   1.619  12.656   8.512   1.236  -1.583  C36  1GF  11  
1GF  C37  C12  C  0  1  Y  N  N  22.225   2.712  13.475   7.131   1.206  -1.553  C37  1GF  12  
1GF  C39  C13  C  0  1  N  N  N  12.213   4.777  13.996  -4.380  -1.361   0.018  C39  1GF  13  
1GF  C43  C14  C  0  1  N  N  N   9.429   5.861  15.003  -6.818  -2.405  -0.973  C43  1GF  14  
1GF  C44  C15  C  0  1  N  N  N   9.652   4.897  13.892  -6.188  -3.019   0.204  C44  1GF  15  
1GF  C24  C16  C  0  1  N  N  N  16.376   1.997  17.009   1.117  -4.868  -0.431  C24  1GF  16  
1GF  C25  C17  C  0  1  N  N  N  15.488   0.824  16.726   1.030  -5.634  -1.726  C25  1GF  17  
1GF  C6   C18  C  0  1  Y  N  N  17.653   4.815  15.706   1.317  -1.501   0.526  C6   1GF  18  
1GF  C16  C19  C  0  1  N  N  N  11.762   6.165   9.426  -6.054   2.861   0.701  C16  1GF  19  
1GF  O7   O1   O  0  1  N  N  N  17.468   5.523  12.063   0.091   1.830  -0.398  O7   1GF  20  
1GF  C8   C20  C  0  1  Y  N  N  16.119   5.676  11.818  -1.210   1.802  -0.044  C8   1GF  21  
1GF  C9   C21  C  0  1  Y  N  N  15.172   5.644  12.847  -1.830   0.598   0.338  C9   1GF  22  
1GF  O15  O2   O  0  1  N  N  N  14.113   5.808   8.818  -4.027   4.102   0.284  O15  1GF  23  
1GF  C17  C22  C  0  1  N  N  N  12.067   6.156  10.715  -5.338   1.794   1.054  C17  1GF  24  
1GF  O18  O3   O  0  1  N  N  N  14.838   5.475  15.156  -1.528  -1.738   0.452  O18  1GF  25  
1GF  O19  O4   O  0  1  N  N  N  19.607   4.389  17.014   3.542  -2.308   0.713  O19  1GF  26  
1GF  C20  C23  C  0  1  N  N  N  20.198   5.491  17.704   3.976  -2.455   2.067  C20  1GF  27  
1GF  O21  O5   O  0  1  N  N  N  21.195   4.794  14.918   4.512   0.169   0.016  O21  1GF  28  
1GF  C22  C24  C  0  1  N  N  N  16.836   4.494  16.938   0.781  -2.856   0.910  C22  1GF  29  
1GF  C23  C25  C  0  1  N  N  N  16.031   3.242  16.720   0.570  -3.682  -0.333  C23  1GF  30  
1GF  C26  C26  C  0  1  N  N  N  17.661   1.655  17.692   1.835  -5.467   0.751  C26  1GF  31  
1GF  O27  O6   O  0  1  N  N  N  12.801   5.967  13.417  -3.778  -0.590   1.059  O27  1GF  32  
1GF  C28  C27  C  0  1  N  N  N  12.721   5.677   8.385  -5.405   3.979  -0.071  C28  1GF  33  
1GF  C29  C28  C  0  1  N  N  N  12.554   4.181   8.173  -5.516   3.689  -1.569  C29  1GF  34  
1GF  C30  C29  C  0  1  N  N  N  12.571   6.434   7.078  -6.125   5.293   0.243  C30  1GF  35  
1GF  C31  C30  C  0  1  N  N  N  22.084   5.186  13.867   4.951   1.477  -0.354  C31  1GF  36  
1GF  C32  C31  C  0  1  Y  N  N  22.265   4.003  12.969   6.457   1.511  -0.385  C32  1GF  37  
1GF  C33  C32  C  0  1  Y  N  N  22.488   4.176  11.612   7.165   1.847   0.754  C33  1GF  38  
1GF  C34  C33  C  0  1  Y  N  N  22.695   3.095  10.779   8.546   1.878   0.727  C34  1GF  39  
1GF  C35  C34  C  0  1  Y  N  N  22.691   1.846  11.329   9.222   1.567  -0.441  C35  1GF  40  
1GF  F38  F1   F  0  1  N  N  N  23.078   0.800  10.555  10.572   1.597  -0.468  F38  1GF  41  
1GF  C40  C35  C  0  1  N  N  N  10.849   4.469  13.487  -4.986  -2.610   0.604  C40  1GF  42  
1GF  O41  O7   O  0  1  N  N  N   8.268   6.117  15.295  -6.191  -1.619  -1.657  O41  1GF  43  
1GF  O42  O8   O  0  1  N  N  N  10.420   6.390  15.655  -8.090  -2.713  -1.295  O42  1GF  44  
1GF  H1   H1   H  0  1  N  N  N  19.924   5.207  12.570   2.697   1.978  -0.460  H1   1GF  45  
1GF  H2   H2   H  0  1  N  N  N  16.524   5.844   9.717  -1.484   3.905  -0.351  H2   1GF  46  
1GF  H3   H3   H  0  1  N  N  N  22.401   0.614  13.051   9.038   0.998  -2.495  H3   1GF  47  
1GF  H4   H4   H  0  1  N  N  N  22.026   2.559  14.525   6.578   0.944  -2.443  H4   1GF  48  
1GF  H5   H5   H  0  1  N  N  N  12.868   3.922  13.771  -5.159  -0.773  -0.467  H5   1GF  49  
1GF  H6   H6   H  0  1  N  N  N  12.153   4.915  15.086  -3.623  -1.635  -0.716  H6   1GF  50  
1GF  H7   H7   H  0  1  N  N  N   8.783   4.516  13.376  -6.700  -3.801   0.744  H7   1GF  51  
1GF  H8   H8   H  0  1  N  N  N  15.987  -0.101  17.052   1.540  -6.591  -1.618  H8   1GF  52  
1GF  H9   H9   H  0  1  N  N  N  14.540   0.941  17.272  -0.017  -5.805  -1.977  H9   1GF  53  
1GF  H10  H10  H  0  1  N  N  N  15.285   0.770  15.646   1.504  -5.058  -2.521  H10  1GF  54  
1GF  H11  H11  H  0  1  N  N  N  10.795   6.534   9.118  -7.099   2.924   0.968  H11  1GF  55  
1GF  H12  H12  H  0  1  N  N  N  11.299   6.342  11.451  -5.789   0.978   1.599  H12  1GF  56  
1GF  H13  H13  H  0  1  N  N  N  20.619   5.143  18.659   4.659  -3.302   2.140  H13  1GF  57  
1GF  H14  H14  H  0  1  N  N  N  20.999   5.924  17.086   4.489  -1.547   2.384  H14  1GF  58  
1GF  H15  H15  H  0  1  N  N  N  19.431   6.255  17.898   3.113  -2.628   2.709  H15  1GF  59  
1GF  H16  H16  H  0  1  N  N  N  17.512   4.346  17.793   1.494  -3.358   1.563  H16  1GF  60  
1GF  H17  H17  H  0  1  N  N  N  16.155   5.331  17.150  -0.169  -2.736   1.432  H17  1GF  61  
1GF  H18  H18  H  0  1  N  N  N  15.056   3.375  16.275  -0.033  -3.297  -1.142  H18  1GF  62  
1GF  H19  H19  H  0  1  N  N  N  17.727   0.565  17.825   2.898  -5.234   0.688  H19  1GF  63  
1GF  H20  H20  H  0  1  N  N  N  18.506   2.001  17.078   1.426  -5.053   1.673  H20  1GF  64  
1GF  H21  H21  H  0  1  N  N  N  17.696   2.147  18.675   1.700  -6.549   0.748  H21  1GF  65  
1GF  H22  H22  H  0  1  N  N  N  12.667   3.659   9.135  -4.996   2.759  -1.798  H22  1GF  66  
1GF  H23  H23  H  0  1  N  N  N  11.554   3.978   7.762  -6.567   3.595  -1.844  H23  1GF  67  
1GF  H24  H24  H  0  1  N  N  N  13.320   3.823   7.469  -5.065   4.506  -2.132  H24  1GF  68  
1GF  H25  H25  H  0  1  N  N  N  12.696   7.511   7.261  -5.671   6.102  -0.330  H25  1GF  69  
1GF  H26  H26  H  0  1  N  N  N  13.337   6.092   6.366  -7.177   5.203  -0.027  H26  1GF  70  
1GF  H27  H27  H  0  1  N  N  N  11.571   6.247   6.659  -6.040   5.509   1.308  H27  1GF  71  
1GF  H28  H28  H  0  1  N  N  N  23.054   5.490  14.288   4.562   1.726  -1.341  H28  1GF  72  
1GF  H29  H29  H  0  1  N  N  N  21.651   6.024  13.302   4.587   2.203   0.374  H29  1GF  73  
1GF  H30  H30  H  0  1  N  N  N  22.500   5.174  11.199   6.637   2.086   1.666  H30  1GF  74  
1GF  H31  H31  H  0  1  N  N  N  22.856   3.234   9.720   9.098   2.136   1.618  H31  1GF  75  
1GF  H32  H32  H  0  1  N  N  N  10.824   3.786  12.651  -4.445  -3.174   1.350  H32  1GF  76  
1GF  H33  H33  H  0  1  N  N  N  10.083   6.959  16.337  -8.461  -2.284  -2.078  H33  1GF  77  
#   #
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
1GF  C30  C28  SING  N  N   1  
1GF  C29  C28  SING  N  N   2  
1GF  C28  O15  SING  N  N   3  
1GF  C28  C16  SING  N  N   4  
1GF  O15  C12  SING  N  N   5  
1GF  C16  C17  DOUB  N  N   6  
1GF  C12  C11  SING  Y  N   7  
1GF  C12  C13  DOUB  Y  N   8  
1GF  C11  C8   DOUB  Y  N   9  
1GF  F38  C35  SING  N  N  10  
1GF  C17  C13  SING  N  N  11  
1GF  C34  C35  DOUB  Y  N  12  
1GF  C34  C33  SING  Y  N  13  
1GF  C13  C14  SING  Y  N  14  
1GF  C35  C36  SING  Y  N  15  
1GF  C33  C32  DOUB  Y  N  16  
1GF  C8   O7   SING  N  N  17  
1GF  C8   C9   SING  Y  N  18  
1GF  O7   C4   SING  N  N  19  
1GF  C14  C9   DOUB  Y  N  20  
1GF  C14  O27  SING  N  N  21  
1GF  C36  C37  DOUB  Y  N  22  
1GF  C9   C10  SING  N  N  23  
1GF  C32  C37  SING  Y  N  24  
1GF  C32  C31  SING  N  N  25  
1GF  C4   C3   DOUB  Y  N  26  
1GF  C4   C5   SING  Y  N  27  
1GF  O27  C39  SING  N  N  28  
1GF  C3   C2   SING  Y  N  29  
1GF  C40  C44  DOUB  N  Z  30  
1GF  C40  C39  SING  N  N  31  
1GF  C31  O21  SING  N  N  32  
1GF  C44  C43  SING  N  N  33  
1GF  C10  C5   SING  N  N  34  
1GF  C10  O18  DOUB  N  N  35  
1GF  C5   C6   DOUB  Y  N  36  
1GF  C2   O21  SING  N  N  37  
1GF  C2   C1   DOUB  Y  N  38  
1GF  C43  O41  DOUB  N  N  39  
1GF  C43  O42  SING  N  N  40  
1GF  C6   C1   SING  Y  N  41  
1GF  C6   C22  SING  N  N  42  
1GF  C1   O19  SING  N  N  43  
1GF  C23  C22  SING  N  N  44  
1GF  C23  C24  DOUB  N  N  45  
1GF  C25  C24  SING  N  N  46  
1GF  C24  C26  SING  N  N  47  
1GF  O19  C20  SING  N  N  48  
1GF  C3   H1   SING  N  N  49  
1GF  C11  H2   SING  N  N  50  
1GF  C36  H3   SING  N  N  51  
1GF  C37  H4   SING  N  N  52  
1GF  C39  H5   SING  N  N  53  
1GF  C39  H6   SING  N  N  54  
1GF  C44  H7   SING  N  N  55  
1GF  C25  H8   SING  N  N  56  
1GF  C25  H9   SING  N  N  57  
1GF  C25  H10  SING  N  N  58  
1GF  C16  H11  SING  N  N  59  
1GF  C17  H12  SING  N  N  60  
1GF  C20  H13  SING  N  N  61  
1GF  C20  H14  SING  N  N  62  
1GF  C20  H15  SING  N  N  63  
1GF  C22  H16  SING  N  N  64  
1GF  C22  H17  SING  N  N  65  
1GF  C23  H18  SING  N  N  66  
1GF  C26  H19  SING  N  N  67  
1GF  C26  H20  SING  N  N  68  
1GF  C26  H21  SING  N  N  69  
1GF  C29  H22  SING  N  N  70  
1GF  C29  H23  SING  N  N  71  
1GF  C29  H24  SING  N  N  72  
1GF  C30  H25  SING  N  N  73  
1GF  C30  H26  SING  N  N  74  
1GF  C30  H27  SING  N  N  75  
1GF  C31  H28  SING  N  N  76  
1GF  C31  H29  SING  N  N  77  
1GF  C33  H30  SING  N  N  78  
1GF  C34  H31  SING  N  N  79  
1GF  C40  H32  SING  N  N  80  
1GF  O42  H33  SING  N  N  81  
#   #
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
1GF  InChI             InChI                 1.03   "InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6-"  
1GF  InChIKey          InChI                 1.03   OVSHRJGAYOZGQR-SREVYHEPSA-N  
1GF  SMILES_CANONICAL  CACTVS                3.385  "COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC\C=C/C(O)=O"  
1GF  SMILES            CACTVS                3.385  "COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O"  
1GF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OC/C=C\C(=O)O)C=CC(O5)(C)C)C"  
1GF  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          1GF
_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       "(~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic 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
1GF  "Create component"  2021-06-21  PDBJ  
1GF  "Initial release"   2021-10-20  RCSB  
##
