data_F6L
#

_chem_comp.id                                   F6L
_chem_comp.name                                 "4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H34 N O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2020-04-02
_chem_comp.pdbx_modified_date                   2021-02-26
_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                       560.614
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F6L
_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       7BTK
_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
F6L  C15  C1   C  0  1  N  N  N   6.320  18.637  89.499   2.575  -1.540  -0.282  C15  F6L   1  
F6L  C16  C2   C  0  1  Y  N  N   6.498  20.832  90.195   4.754  -2.007  -0.403  C16  F6L   2  
F6L  C17  C3   C  0  1  Y  N  N   5.959  20.162  91.226   4.293  -2.983   0.488  C17  F6L   3  
F6L  C19  C4   C  0  1  Y  N  N   6.532  22.210  90.206   6.117  -1.986  -0.730  C19  F6L   4  
F6L  C21  C5   C  0  1  Y  N  N   5.486  22.455  92.303   6.499  -3.872   0.701  C21  F6L   5  
F6L  C22  C6   C  0  1  Y  N  N   5.386  20.932  92.421   5.153  -3.903   1.033  C22  F6L   6  
F6L  C23  C7   C  0  1  N  N  N   4.763  17.848  91.474   2.450  -2.388   2.071  C23  F6L   7  
F6L  C24  C8   C  0  1  N  N  N   7.271  18.152  91.808   2.010  -3.944   0.141  C24  F6L   8  
F6L  C25  C9   C  0  1  N  N  N   7.911  20.061  88.073   3.889  -0.101  -1.742  C25  F6L   9  
F6L  C26  C10  C  0  1  Y  N  N   9.216  20.835  88.251   4.737   0.969  -1.104  C26  F6L  10  
F6L  C18  C11  C  0  1  N  N  N   6.028  18.642  91.025   2.809  -2.732   0.624  C18  F6L  11  
F6L  C20  C12  C  0  1  Y  N  N   6.048  22.995  91.215   6.973  -2.914  -0.178  C20  F6L  12  
F6L  C01  C13  C  0  1  Y  N  N   5.576  15.341  87.732  -1.036  -0.585  -0.033  C01  F6L  13  
F6L  N01  N1   N  1  1  N  N  N   6.953  19.886  89.233   3.723  -1.215  -0.806  N01  F6L  14  
F6L  O01  O1   O  0  1  N  N  N   5.078  12.601  84.877  -4.585   1.480  -0.479  O01  F6L  15  
F6L  C02  C14  C  0  1  Y  N  N   6.142  15.522  86.440  -1.090   0.551  -0.849  C02  F6L  16  
F6L  O02  O2   O  0  1  N  N  N   3.427  10.871  85.408  -6.069  -0.310  -0.282  O02  F6L  17  
F6L  C03  C15  C  0  1  Y  N  N   5.936  14.533  85.509  -2.276   1.236  -0.994  C03  F6L  18  
F6L  O03  O3   O  0  1  N  N  N   3.772   9.857  87.756  -8.742   0.060  -1.192  O03  F6L  19  
F6L  C04  C16  C  0  1  Y  N  N   5.186  13.432  85.911  -3.418   0.801  -0.333  C04  F6L  20  
F6L  O04  O4   O  0  1  N  N  N   6.223   9.583  87.428  -9.256   2.212   0.524  O04  F6L  21  
F6L  C05  C17  C  0  1  Y  N  N   4.608  13.229  87.185  -3.370  -0.327   0.479  C05  F6L  22  
F6L  O05  O5   O  0  1  N  N  N   6.870  10.213  84.103  -6.576   3.209   0.604  O05  F6L  23  
F6L  C06  C18  C  0  1  Y  N  N   4.825  14.215  88.120  -2.190  -1.019   0.631  C06  F6L  24  
F6L  O06  O6   O  0  1  N  N  N   0.685   9.014  85.286  -6.334  -3.154   0.039  O06  F6L  25  
F6L  C07  C19  C  0  1  N  N  R   4.130   9.134  86.579  -8.422  -0.036   0.198  C07  F6L  26  
F6L  O07  O7   O  0  1  N  N  N  13.085  23.737  89.830   8.442   4.053   0.422  O07  F6L  27  
F6L  C08  C20  C  0  1  N  N  S   5.591   9.339  86.210  -8.130   1.362   0.753  C08  F6L  28  
F6L  O08  O8   O  0  1  N  N  N  13.845  22.965  87.893   6.619   4.789   1.452  O08  F6L  29  
F6L  C09  C21  C  0  1  N  N  R   6.015  10.486  85.283  -6.901   1.936   0.043  C09  F6L  30  
F6L  C10  C22  C  0  1  N  N  S   4.746  11.220  84.879  -5.720   0.979   0.228  C10  F6L  31  
F6L  C11  C23  C  0  1  N  N  R   3.160   9.483  85.548  -7.183  -0.917   0.377  C11  F6L  32  
F6L  C12  C24  C  0  1  N  N  N   1.785   9.160  86.150  -7.445  -2.296  -0.230  C12  F6L  33  
F6L  C13  C25  C  0  1  N  N  N   5.802  16.374  88.751   0.225  -1.324   0.121  C13  F6L  34  
F6L  C14  C26  C  0  1  N  N  N   5.981  17.713  88.548   1.338  -0.902  -0.521  C14  F6L  35  
F6L  C27  C27  C  0  1  Y  N  N   9.861  21.391  87.125   4.158   1.882  -0.239  C27  F6L  36  
F6L  C28  C28  C  0  1  Y  N  N  11.071  22.110  87.306   4.928   2.864   0.348  C28  F6L  37  
F6L  C29  C29  C  0  1  Y  N  N  11.665  22.289  88.599   6.294   2.937   0.069  C29  F6L  38  
F6L  C30  C30  C  0  1  Y  N  N  10.998  21.717  89.719   6.872   2.013  -0.804  C30  F6L  39  
F6L  C31  C31  C  0  1  Y  N  N   9.794  20.999  89.545   6.091   1.032  -1.381  C31  F6L  40  
F6L  C32  C32  C  0  1  N  N  N  12.972  23.062  88.794   7.125   3.986   0.693  C32  F6L  41  
F6L  H2   H2   H  0  1  N  N  N   6.974  22.706  89.354   6.497  -1.243  -1.416  H2   F6L  42  
F6L  H3   H3   H  0  1  N  N  N   5.106  23.088  93.091   7.177  -4.596   1.129  H3   F6L  43  
F6L  H4   H4   H  0  1  N  N  N   4.947  20.440  93.277   4.782  -4.650   1.719  H4   F6L  44  
F6L  H5   H5   H  0  1  N  N  N   4.654  17.919  92.566   1.399  -2.104   2.127  H5   F6L  45  
F6L  H6   H6   H  0  1  N  N  N   3.872  18.273  90.988   2.625  -3.258   2.705  H6   F6L  46  
F6L  H7   H7   H  0  1  N  N  N   4.871  16.792  91.184   3.069  -1.559   2.412  H7   F6L  47  
F6L  H8   H8   H  0  1  N  N  N   7.052  18.160  92.886   2.321  -4.204  -0.871  H8   F6L  48  
F6L  H9   H9   H  0  1  N  N  N   7.523  17.129  91.493   2.192  -4.788   0.805  H9   F6L  49  
F6L  H10  H10  H  0  1  N  N  N   8.121  18.819  91.601   0.947  -3.702   0.143  H10  F6L  50  
F6L  H11  H11  H  0  1  N  N  N   7.350  20.570  87.276   2.912   0.311  -1.993  H11  F6L  51  
F6L  H12  H12  H  0  1  N  N  N   8.188  19.050  87.739   4.377  -0.458  -2.649  H12  F6L  52  
F6L  H13  H13  H  0  1  N  N  N   6.120  24.069  91.133   8.022  -2.895  -0.433  H13  F6L  53  
F6L  H14  H14  H  0  1  N  N  N   6.714  16.406  86.199  -0.203   0.890  -1.362  H14  F6L  54  
F6L  H15  H15  H  0  1  N  N  N   6.338  14.607  84.509  -2.318   2.113  -1.622  H15  F6L  55  
F6L  H16  H16  H  0  1  N  N  N   4.385   9.653  88.452  -9.517   0.607  -1.380  H16  F6L  56  
F6L  H17  H17  H  0  1  N  N  N   5.995   8.899  88.046  -9.140   3.114   0.851  H17  F6L  57  
F6L  H18  H18  H  0  1  N  N  N   4.027  12.347  87.412  -4.261  -0.661   0.991  H18  F6L  58  
F6L  H19  H19  H  0  1  N  N  N   7.655   9.755  84.379  -5.805   3.632   0.200  H19  F6L  59  
F6L  H20  H20  H  0  1  N  N  N   4.431  14.128  89.122  -2.155  -1.898   1.258  H20  F6L  60  
F6L  H21  H21  H  0  1  N  N  N  -0.093   8.817  85.794  -6.432  -4.048  -0.318  H21  F6L  61  
F6L  H22  H22  H  0  1  N  N  N   4.008   8.062  86.794  -9.262  -0.475   0.735  H22  F6L  62  
F6L  H23  H23  H  0  1  N  N  N  13.931  24.168  89.837   8.944   4.757   0.854  H23  F6L  63  
F6L  H24  H24  H  0  1  N  N  N   5.968   8.400  85.778  -7.936   1.295   1.824  H24  F6L  64  
F6L  H25  H25  H  0  1  N  N  N   6.579  11.187  85.916  -7.115   2.050  -1.020  H25  F6L  65  
F6L  H26  H26  H  0  1  N  N  N   4.658  10.976  83.810  -5.481   0.897   1.289  H26  F6L  66  
F6L  H27  H27  H  0  1  N  N  N   3.324   8.921  84.616  -6.963  -1.023   1.439  H27  F6L  67  
F6L  H28  H28  H  0  1  N  N  N   1.540   9.972  86.851  -7.577  -2.200  -1.307  H28  F6L  68  
F6L  H29  H29  H  0  1  N  N  N   1.888   8.216  86.704  -8.347  -2.721   0.211  H29  F6L  69  
F6L  H30  H30  H  0  1  N  N  N   5.830  16.037  89.777   0.263  -2.203   0.747  H30  F6L  70  
F6L  H31  H31  H  0  1  N  N  N   5.842  18.077  87.541   1.281  -0.078  -1.217  H31  F6L  71  
F6L  H32  H32  H  0  1  N  N  N   9.439  21.271  86.138   3.101   1.825  -0.024  H32  F6L  72  
F6L  H33  H33  H  0  1  N  N  N  11.560  22.536  86.442   4.475   3.576   1.022  H33  F6L  73  
F6L  H34  H34  H  0  1  N  N  N  11.415  21.833  90.708   7.927   2.063  -1.025  H34  F6L  74  
F6L  H35  H35  H  0  1  N  N  N   9.303  20.567  90.405   6.537   0.314  -2.053  H35  F6L  75  
#   #
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
F6L  O05  C09  SING  N  N   1  
F6L  O01  C10  SING  N  N   2  
F6L  O01  C04  SING  N  N   3  
F6L  C10  C09  SING  N  N   4  
F6L  C10  O02  SING  N  N   5  
F6L  C09  C08  SING  N  N   6  
F6L  O06  C12  SING  N  N   7  
F6L  O02  C11  SING  N  N   8  
F6L  C03  C04  DOUB  Y  N   9  
F6L  C03  C02  SING  Y  N  10  
F6L  C11  C12  SING  N  N  11  
F6L  C11  C07  SING  N  N  12  
F6L  C04  C05  SING  Y  N  13  
F6L  C08  C07  SING  N  N  14  
F6L  C08  O04  SING  N  N  15  
F6L  C02  C01  DOUB  Y  N  16  
F6L  C07  O03  SING  N  N  17  
F6L  C27  C28  DOUB  Y  N  18  
F6L  C27  C26  SING  Y  N  19  
F6L  C05  C06  DOUB  Y  N  20  
F6L  C28  C29  SING  Y  N  21  
F6L  C01  C06  SING  Y  N  22  
F6L  C01  C13  SING  N  N  23  
F6L  O08  C32  DOUB  N  N  24  
F6L  C25  C26  SING  N  N  25  
F6L  C25  N01  SING  N  N  26  
F6L  C26  C31  DOUB  Y  N  27  
F6L  C14  C13  DOUB  N  E  28  
F6L  C14  C15  SING  N  N  29  
F6L  C29  C32  SING  N  N  30  
F6L  C29  C30  DOUB  Y  N  31  
F6L  C32  O07  SING  N  N  32  
F6L  N01  C15  DOUB  N  N  33  
F6L  N01  C16  SING  N  N  34  
F6L  C15  C18  SING  N  N  35  
F6L  C31  C30  SING  Y  N  36  
F6L  C16  C19  DOUB  Y  N  37  
F6L  C16  C17  SING  Y  N  38  
F6L  C19  C20  SING  Y  N  39  
F6L  C18  C17  SING  N  N  40  
F6L  C18  C23  SING  N  N  41  
F6L  C18  C24  SING  N  N  42  
F6L  C20  C21  DOUB  Y  N  43  
F6L  C17  C22  DOUB  Y  N  44  
F6L  C21  C22  SING  Y  N  45  
F6L  C19  H2   SING  N  N  46  
F6L  C21  H3   SING  N  N  47  
F6L  C22  H4   SING  N  N  48  
F6L  C23  H5   SING  N  N  49  
F6L  C23  H6   SING  N  N  50  
F6L  C23  H7   SING  N  N  51  
F6L  C24  H8   SING  N  N  52  
F6L  C24  H9   SING  N  N  53  
F6L  C24  H10  SING  N  N  54  
F6L  C25  H11  SING  N  N  55  
F6L  C25  H12  SING  N  N  56  
F6L  C20  H13  SING  N  N  57  
F6L  C02  H14  SING  N  N  58  
F6L  C03  H15  SING  N  N  59  
F6L  O03  H16  SING  N  N  60  
F6L  O04  H17  SING  N  N  61  
F6L  C05  H18  SING  N  N  62  
F6L  O05  H19  SING  N  N  63  
F6L  C06  H20  SING  N  N  64  
F6L  O06  H21  SING  N  N  65  
F6L  C07  H22  SING  N  N  66  
F6L  O07  H23  SING  N  N  67  
F6L  C08  H24  SING  N  N  68  
F6L  C09  H25  SING  N  N  69  
F6L  C10  H26  SING  N  N  70  
F6L  C11  H27  SING  N  N  71  
F6L  C12  H28  SING  N  N  72  
F6L  C12  H29  SING  N  N  73  
F6L  C13  H30  SING  N  N  74  
F6L  C14  H31  SING  N  N  75  
F6L  C27  H32  SING  N  N  76  
F6L  C28  H33  SING  N  N  77  
F6L  C30  H34  SING  N  N  78  
F6L  C31  H35  SING  N  N  79  
#   #
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
F6L  InChI             InChI                 1.03   "InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1"  
F6L  InChIKey          InChI                 1.03   ZRXNUVMWWIBYNP-BARJCIPKSA-O  
F6L  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)c2ccccc2[N+](=C1\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)Cc5ccc(cc5)C(O)=O"  
F6L  SMILES            CACTVS                3.385  "CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O"  
F6L  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(c2ccccc2[N+](=C1/C=C/c3ccc(cc3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C"  
F6L  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(c2ccccc2[N+](=C1C=Cc3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C"  
#
_pdbx_chem_comp_identifier.comp_id          F6L
_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       "4-[[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]methyl]benzoic 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
F6L  "Create component"  2020-04-02  PDBJ  
F6L  "Initial release"   2021-03-03  RCSB  
##
