data_7Q5
#

_chem_comp.id                                   7Q5
_chem_comp.name                                 "methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H26 F3 N O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-17
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       601.590
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7Q5
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7RS1
_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
7Q5  C10  C1   C  0  1  Y  N  N  21.451  -16.972  75.036  -4.251  -1.161  -0.956  C10  7Q5   1  
7Q5  C13  C2   C  0  1  Y  N  N  19.736  -18.815  76.680  -5.896  -2.402   0.909  C13  7Q5   2  
7Q5  C15  C3   C  0  1  Y  N  N  22.615  -16.298  70.275  -4.648   2.269   0.723  C15  7Q5   3  
7Q5  C17  C4   C  0  1  Y  N  N  24.684  -17.854  70.459  -5.086   3.872  -1.005  C17  7Q5   4  
7Q5  C24  C5   C  0  1  N  N  N  15.066  -15.746  73.741   1.984  -2.672  -1.338  C24  7Q5   5  
7Q5  C26  C6   C  0  1  Y  N  N  18.868  -13.522  76.624   4.012   1.301  -1.064  C26  7Q5   6  
7Q5  C28  C7   C  0  1  Y  N  N  18.093  -15.968  77.271   5.296  -0.036   0.497  C28  7Q5   7  
7Q5  C01  C8   C  0  1  N  N  N  19.675  -17.374  73.063  -2.755  -0.353   0.861  C01  7Q5   8  
7Q5  C02  C9   C  0  1  N  N  S  18.499  -16.543  72.745  -1.521  -0.938   1.553  C02  7Q5   9  
7Q5  C03  C10  C  0  1  N  N  R  18.822  -15.210  72.501  -0.397  -0.914   0.471  C03  7Q5  10  
7Q5  C04  C11  C  0  1  N  N  N  19.322  -14.992  71.399  -0.123   0.607   0.326  C04  7Q5  11  
7Q5  C05  C12  C  0  1  N  N  N  20.606  -16.793  71.753  -2.521   0.978   0.745  C05  7Q5  12  
7Q5  C06  C13  C  0  1  N  N  S  19.617  -16.186  70.868  -1.134   1.216   1.348  C06  7Q5  13  
7Q5  O07  O1   O  0  1  N  N  N  18.333  -16.899  71.322  -1.133   0.185   2.414  O07  7Q5  14  
7Q5  C08  C14  C  0  1  Y  N  N  21.992  -17.167  71.337  -3.409   1.986   0.140  C08  7Q5  15  
7Q5  C09  C15  C  0  1  Y  N  N  20.186  -17.585  74.460  -3.950  -1.086   0.407  C09  7Q5  16  
7Q5  C11  C16  C  0  1  Y  N  N  21.847  -17.288  76.461  -5.370  -1.848  -1.375  C11  7Q5  17  
7Q5  C12  C17  C  0  1  Y  N  N  20.969  -18.232  77.267  -6.194  -2.469  -0.446  C12  7Q5  18  
7Q5  C14  C18  C  0  1  Y  N  N  19.338  -18.519  75.268  -4.786  -1.709   1.338  C14  7Q5  19  
7Q5  C16  C19  C  0  1  Y  N  N  24.002  -16.649  69.823  -5.478   3.208   0.150  C16  7Q5  20  
7Q5  C18  C20  C  0  1  Y  N  N  24.046  -18.690  71.543  -3.852   3.603  -1.582  C18  7Q5  21  
7Q5  C19  C21  C  0  1  Y  N  N  22.656  -18.361  71.986  -3.017   2.661  -1.019  C19  7Q5  22  
7Q5  O20  O2   O  0  1  N  N  N  25.970  -18.147  70.034  -5.906   4.801  -1.564  O20  7Q5  23  
7Q5  O21  O3   O  0  1  N  N  N  21.299  -18.553  78.573  -7.290  -3.155  -0.865  O21  7Q5  24  
7Q5  N22  N1   N  0  1  N  N  N  16.270  -14.934  73.895   2.129  -1.727  -0.228  N22  7Q5  25  
7Q5  C23  C22  C  0  1  Y  N  N  17.100  -14.820  75.108   3.146  -0.778  -0.252  C23  7Q5  26  
7Q5  C25  C23  C  0  1  Y  N  N  17.958  -13.579  75.389   3.013   0.363  -1.039  C25  7Q5  27  
7Q5  C27  C24  C  0  1  Y  N  N  18.928  -14.727  77.555   5.169   1.110  -0.298  C27  7Q5  28  
7Q5  C29  C25  C  0  1  Y  N  N  17.196  -16.027  76.040   4.289  -0.966   0.521  C29  7Q5  29  
7Q5  C30  C26  C  0  1  N  N  N  19.791  -14.734  78.812   6.245   2.109  -0.327  C30  7Q5  30  
7Q5  C1   C27  C  0  1  N  N  N  19.174  -14.801  79.967   5.946   3.427  -0.277  C1   7Q5  31  
7Q5  S32  S1   S  0  1  N  N  N  16.954  -14.246  72.483   1.082  -1.787   1.053  S32  7Q5  32  
7Q5  O33  O4   O  0  1  N  N  N  16.202  -14.536  71.242   1.733  -1.041   2.072  O33  7Q5  33  
7Q5  O34  O5   O  0  1  N  N  N  17.303  -12.829  72.464   0.811  -3.172   1.219  O34  7Q5  34  
7Q5  C35  C28  C  0  1  N  N  N  13.817  -14.977  74.075   2.948  -3.844  -1.138  C35  7Q5  35  
7Q5  F36  F1   F  0  1  N  N  N  13.854  -13.800  73.378   4.255  -3.358  -1.020  F36  7Q5  36  
7Q5  F37  F2   F  0  1  N  N  N  13.889  -14.807  75.431   2.603  -4.539   0.025  F37  7Q5  37  
7Q5  F38  F3   F  0  1  N  N  N  12.708  -15.696  73.708   2.869  -4.705  -2.238  F38  7Q5  38  
7Q5  H1   H1   H  0  1  N  N  N  22.062  -16.316  74.433  -3.610  -0.678  -1.679  H1   7Q5  39  
7Q5  H2   H2   H  0  1  N  N  N  19.116  -19.463  77.282  -6.541  -2.887   1.627  H2   7Q5  40  
7Q5  H3   H3   H  0  1  N  N  N  22.084  -15.456  69.856  -4.955   1.750   1.618  H3   7Q5  41  
7Q5  H4   H4   H  0  1  N  N  N  15.002  -16.091  72.698   0.960  -3.045  -1.366  H4   7Q5  42  
7Q5  H5   H5   H  0  1  N  N  N  15.137  -16.616  74.411   2.214  -2.169  -2.277  H5   7Q5  43  
7Q5  H6   H6   H  0  1  N  N  N  19.457  -12.641  76.830   3.910   2.184  -1.678  H6   7Q5  44  
7Q5  H7   H7   H  0  1  N  N  N  18.136  -16.811  77.945   6.186  -0.187   1.089  H7   7Q5  45  
7Q5  H9   H9   H  0  1  N  N  N  17.616  -16.727  73.375  -1.671  -1.894   2.055  H9   7Q5  46  
7Q5  H10  H10  H  0  1  N  N  N  19.354  -14.755  73.350  -0.752  -1.337  -0.469  H10  7Q5  47  
7Q5  H11  H11  H  0  1  N  N  N  20.236  -14.390  71.510   0.903   0.846   0.604  H11  7Q5  48  
7Q5  H12  H12  H  0  1  N  N  N  18.606  -14.458  70.757  -0.340   0.947  -0.686  H12  7Q5  49  
7Q5  H14  H14  H  0  1  N  N  N  19.824  -16.250  69.790  -0.925   2.236   1.671  H14  7Q5  50  
7Q5  H15  H15  H  0  1  N  N  N  22.734  -16.853  76.897  -5.606  -1.903  -2.428  H15  7Q5  51  
7Q5  H16  H16  H  0  1  N  N  N  18.456  -18.971  74.839  -4.557  -1.653   2.392  H16  7Q5  52  
7Q5  H17  H17  H  0  1  N  N  N  24.504  -16.063  69.067  -6.435   3.428   0.600  H17  7Q5  53  
7Q5  H18  H18  H  0  1  N  N  N  24.585  -19.512  71.991  -3.551   4.121  -2.480  H18  7Q5  54  
7Q5  H19  H19  H  0  1  N  N  N  22.149  -18.950  72.736  -2.061   2.446  -1.473  H19  7Q5  55  
7Q5  H20  H20  H  0  1  N  N  N  26.290  -18.913  70.497  -6.513   4.443  -2.225  H20  7Q5  56  
7Q5  H21  H21  H  0  1  N  N  N  20.650  -19.149  78.927  -8.094  -2.619  -0.916  H21  7Q5  57  
7Q5  H22  H22  H  0  1  N  N  N  17.921  -12.738  74.712   2.121   0.510  -1.630  H22  7Q5  58  
7Q5  H23  H23  H  0  1  N  N  N  16.629  -16.921  75.827   4.385  -1.848   1.137  H23  7Q5  59  
7Q5  H24  H24  H  0  1  N  N  N  20.868  -14.686  78.753   7.275   1.791  -0.389  H24  7Q5  60  
7Q5  H25  H25  H  0  1  N  N  N  19.035  -14.933  81.030   6.709   4.162  -0.485  H25  7Q5  61  
7Q5  C2   C29  C  0  1  N  N  N       ?        ?       ?   4.631   3.843   0.048  C2   7Q5  62  
7Q5  O2   O6   O  0  1  N  N  N       ?        ?       ?   4.299   5.149  -0.027  O2   7Q5  63  
7Q5  C4   C30  C  0  1  N  N  N       ?        ?       ?   2.956   5.497   0.315  C4   7Q5  64  
7Q5  O1   O7   O  0  1  N  N  N       ?        ?       ?   3.802   3.023   0.394  O1   7Q5  65  
7Q5  H8   H8   H  0  1  N  N  N       ?        ?       ?   2.755   5.202   1.345  H8   7Q5  66  
7Q5  H13  H13  H  0  1  N  N  N       ?        ?       ?   2.823   6.574   0.213  H13  7Q5  67  
7Q5  H26  H26  H  0  1  N  N  N       ?        ?       ?   2.266   4.981  -0.351  H26  7Q5  68  
#   #
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
7Q5  C16  C15  DOUB  Y  N   1  
7Q5  C16  C17  SING  Y  N   2  
7Q5  O20  C17  SING  N  N   3  
7Q5  C15  C08  SING  Y  N   4  
7Q5  C17  C18  DOUB  Y  N   5  
7Q5  C06  O07  SING  N  N   6  
7Q5  C06  C04  SING  N  N   7  
7Q5  C06  C05  SING  N  N   8  
7Q5  O33  S32  DOUB  N  N   9  
7Q5  O07  C02  SING  N  N  10  
7Q5  C08  C05  SING  N  N  11  
7Q5  C08  C19  DOUB  Y  N  12  
7Q5  C04  C03  SING  N  N  13  
7Q5  C18  C19  SING  Y  N  14  
7Q5  C05  C01  DOUB  N  N  15  
7Q5  O34  S32  DOUB  N  N  16  
7Q5  S32  C03  SING  N  N  17  
7Q5  S32  N22  SING  N  N  18  
7Q5  C03  C02  SING  N  N  19  
7Q5  C02  C01  SING  N  N  20  
7Q5  C01  C09  SING  N  N  21  
7Q5  F36  C35  SING  N  N  22  
7Q5  F38  C35  SING  N  N  23  
7Q5  C24  N22  SING  N  N  24  
7Q5  C24  C35  SING  N  N  25  
7Q5  N22  C23  SING  N  N  26  
7Q5  C35  F37  SING  N  N  27  
7Q5  C09  C10  DOUB  Y  N  28  
7Q5  C09  C14  SING  Y  N  29  
7Q5  C10  C11  SING  Y  N  30  
7Q5  C23  C25  DOUB  Y  N  31  
7Q5  C23  C29  SING  Y  N  32  
7Q5  C14  C13  DOUB  Y  N  33  
7Q5  C25  C26  SING  Y  N  34  
7Q5  C29  C28  DOUB  Y  N  35  
7Q5  C11  C12  DOUB  Y  N  36  
7Q5  C26  C27  DOUB  Y  N  37  
7Q5  C13  C12  SING  Y  N  38  
7Q5  C12  O21  SING  N  N  39  
7Q5  C28  C27  SING  Y  N  40  
7Q5  C27  C30  SING  N  N  41  
7Q5  C30  C1   DOUB  N  Z  42  
7Q5  C10  H1   SING  N  N  43  
7Q5  C13  H2   SING  N  N  44  
7Q5  C15  H3   SING  N  N  45  
7Q5  C24  H4   SING  N  N  46  
7Q5  C24  H5   SING  N  N  47  
7Q5  C26  H6   SING  N  N  48  
7Q5  C28  H7   SING  N  N  49  
7Q5  C02  H9   SING  N  N  50  
7Q5  C03  H10  SING  N  N  51  
7Q5  C04  H11  SING  N  N  52  
7Q5  C04  H12  SING  N  N  53  
7Q5  C06  H14  SING  N  N  54  
7Q5  C11  H15  SING  N  N  55  
7Q5  C14  H16  SING  N  N  56  
7Q5  C16  H17  SING  N  N  57  
7Q5  C18  H18  SING  N  N  58  
7Q5  C19  H19  SING  N  N  59  
7Q5  O20  H20  SING  N  N  60  
7Q5  O21  H21  SING  N  N  61  
7Q5  C25  H22  SING  N  N  62  
7Q5  C29  H23  SING  N  N  63  
7Q5  C30  H24  SING  N  N  64  
7Q5  C1   H25  SING  N  N  65  
7Q5  C1   C2   SING  N  N  66  
7Q5  C2   O2   SING  N  N  67  
7Q5  O2   C4   SING  N  N  68  
7Q5  C2   O1   DOUB  N  N  69  
7Q5  C4   H8   SING  N  N  70  
7Q5  C4   H13  SING  N  N  71  
7Q5  C4   H26  SING  N  N  72  
#   #
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
7Q5  SMILES            ACDLabs               12.01  "O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(\C=C/C(=O)OC)cc1"  
7Q5  InChI             InChI                 1.03   "InChI=1S/C30H26F3NO7S/c1-40-26(37)15-4-18-2-9-21(10-3-18)34(17-30(31,32)33)42(38,39)25-16-24-27(19-5-11-22(35)12-6-19)28(29(25)41-24)20-7-13-23(36)14-8-20/h2-15,24-25,29,35-36H,16-17H2,1H3/t24-,25+,29+/m0/s1"  
7Q5  InChIKey          InChI                 1.03   GXSHDDRAERIASI-BOCWGRARSA-N  
7Q5  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)\C=C/c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5"  
7Q5  SMILES            CACTVS                3.385  "COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5"  
7Q5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)/C=C\c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O"  
7Q5  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O"  
#   #
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
7Q5  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate"  
7Q5  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl (~{Z})-3-[4-[[(1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]phenyl]prop-2-enoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7Q5  "Create component"  2021-08-17  RCSB  
7Q5  "Initial release"   2021-09-08  RCSB  
##
