data_UA7
#

_chem_comp.id                                   UA7
_chem_comp.name                                 Brodifacoum
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H23 Br O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-06
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       523.417
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UA7
_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       6WVH
_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
UA7  C01   C1   C   0  1  N  N  N  26.424  -11.768  55.162   1.854   0.413   0.382  C01   UA7   1  
UA7  C02   C2   C   0  1  N  N  S  27.220  -12.962  54.612   0.965   1.610   0.742  C02   UA7   2  
UA7  C03   C3   C   0  1  N  N  N  28.454  -12.423  53.942   1.292   2.757  -0.212  C03   UA7   3  
UA7  C04   C4   C   0  1  Y  N  N  28.028  -11.450  52.837   2.777   3.008  -0.249  C04   UA7   4  
UA7  C05   C5   C   0  1  Y  N  N  28.974  -11.228  51.842   3.214   4.226  -0.753  C05   UA7   5  
UA7  C06   C6   C   0  1  Y  N  N  28.735  -10.406  50.765   4.562   4.515  -0.818  C06   UA7   6  
UA7  C07   C7   C   0  1  Y  N  N  27.480   -9.783  50.713   5.485   3.584  -0.378  C07   UA7   7  
UA7  C08   C8   C   0  1  Y  N  N  26.503   -9.981  51.706   5.052   2.374   0.124  C08   UA7   8  
UA7  C09   C9   C   0  1  Y  N  N  26.746  -10.851  52.808   3.696   2.083   0.193  C09   UA7   9  
UA7  C10   C10  C   0  1  N  N  R  25.721  -11.058  53.984   3.294   0.749   0.765  C10   UA7  10  
UA7  C11   C11  C   0  1  N  N  N  25.146   -9.816  54.722   4.213  -0.319   0.230  C11   UA7  11  
UA7  C12   C12  C   0  1  N  N  N  23.830   -9.378  54.292   4.967  -1.069   1.090  C12   UA7  12  
UA7  C13   C13  C   0  1  Y  N  N  23.176   -8.191  54.962   5.848  -2.099   0.517  C13   UA7  13  
UA7  C14   C14  C   0  1  Y  N  N  21.786   -8.058  54.885   6.646  -2.901   1.335  C14   UA7  14  
UA7  C15   C15  C   0  1  Y  N  N  21.158   -6.975  55.510   7.460  -3.855   0.767  C15   UA7  15  
UA7  C16   C16  C   0  1  Y  N  N  21.941   -6.030  56.221   7.490  -4.021  -0.609  C16   UA7  16  
UA7  C17   C17  C   0  1  Y  N  N  23.337   -6.169  56.295   6.707  -3.236  -1.429  C17   UA7  17  
UA7  C18   C18  C   0  1  Y  N  N  23.971   -7.268  55.665   5.878  -2.267  -0.877  C18   UA7  18  
UA7  C20   C19  C   0  1  N  N  N  26.052   -8.698  55.229   4.295  -0.551  -1.151  C20   UA7  19  
UA7  C23   C20  C   0  1  Y  N  N  27.530  -13.991  55.681  -0.485   1.227   0.597  C23   UA7  20  
UA7  C24   C21  C   0  1  Y  N  N  27.819  -13.539  56.939  -1.328   1.292   1.692  C24   UA7  21  
UA7  C25   C22  C   0  1  Y  N  N  28.094  -14.441  57.944  -2.657   0.943   1.565  C25   UA7  22  
UA7  C26   C23  C   0  1  Y  N  N  28.073  -15.801  57.681  -3.150   0.524   0.330  C26   UA7  23  
UA7  C27   C24  C   0  1  Y  N  N  27.775  -16.263  56.405  -2.296   0.460  -0.769  C27   UA7  24  
UA7  C28   C25  C   0  1  Y  N  N  27.500  -15.356  55.394  -0.970   0.816  -0.632  C28   UA7  25  
UA7  C29   C26  C   0  1  Y  N  N  28.359  -16.813  58.789  -4.578   0.147   0.188  C29   UA7  26  
UA7  C30   C27  C   0  1  Y  N  N  27.862  -18.105  58.659  -5.432   0.215   1.286  C30   UA7  27  
UA7  C31   C28  C   0  1  Y  N  N  28.091  -19.044  59.649  -6.759  -0.136   1.148  C31   UA7  28  
UA7  C32   C29  C   0  1  Y  N  N  28.805  -18.691  60.783  -7.242  -0.558  -0.079  C32   UA7  29  
UA7  C33   C30  C   0  1  Y  N  N  29.290  -17.400  60.922  -6.397  -0.629  -1.173  C33   UA7  30  
UA7  C34   C31  C   0  1  Y  N  N  29.061  -16.458  59.927  -5.070  -0.273  -1.047  C34   UA7  31  
UA7  O19   O1   O   0  1  N  N  N  25.448   -7.479  55.704   5.106  -1.489  -1.665  O19   UA7  32  
UA7  O21   O2   O   0  1  N  N  N  27.207   -8.838  55.219   3.614   0.122  -1.906  O21   UA7  33  
UA7  O22   O3   O   0  1  N  N  N  22.895  -10.276  53.714   4.905  -0.870   2.426  O22   UA7  34  
UA7  BR3   BR1  BR  0  0  N  N  N  29.114  -20.027  62.159  -9.062  -1.039  -0.261  BR3   UA7  35  
UA7  H012  H1   H   0  0  N  N  N  27.107  -11.066  55.663   1.523  -0.468   0.932  H012  UA7  36  
UA7  H011  H2   H   0  0  N  N  N  25.672  -12.124  55.882   1.794   0.221  -0.689  H011  UA7  37  
UA7  H021  H3   H   0  0  N  N  N  26.601  -13.449  53.844   1.162   1.917   1.769  H021  UA7  38  
UA7  H032  H4   H   0  0  N  N  N  29.029  -13.252  53.504   0.946   2.502  -1.213  H032  UA7  39  
UA7  H031  H5   H   0  0  N  N  N  29.076  -11.895  54.680   0.783   3.660   0.125  H031  UA7  40  
UA7  H051  H6   H   0  0  N  N  N  29.933  -11.720  51.918   2.493   4.953  -1.097  H051  UA7  41  
UA7  H061  H7   H   0  0  N  N  N  29.478  -10.248  49.997   4.894   5.464  -1.211  H061  UA7  42  
UA7  H071  H8   H   0  0  N  N  N  27.256   -9.129  49.883   6.541   3.803  -0.429  H071  UA7  43  
UA7  H081  H9   H   0  0  N  N  N  25.556   -9.467  51.632   5.774   1.648   0.467  H081  UA7  44  
UA7  H101  H10  H   0  0  N  N  N  24.889  -11.683  53.627   3.377   0.784   1.851  H101  UA7  45  
UA7  H141  H13  H   0  0  N  N  N  21.200   -8.788  54.346   6.625  -2.773   2.408  H141  UA7  46  
UA7  H151  H14  H   0  0  N  N  N  20.086   -6.860  55.451   8.079  -4.478   1.397  H151  UA7  47  
UA7  H161  H15  H   0  0  N  N  N  21.460   -5.196  56.710   8.132  -4.773  -1.044  H161  UA7  48  
UA7  H171  H16  H   0  0  N  N  N  23.926   -5.439  56.831   6.738  -3.373  -2.500  H171  UA7  49  
UA7  H241  H17  H   0  0  N  N  N  27.832  -12.479  57.144  -0.945   1.616   2.648  H241  UA7  50  
UA7  H251  H18  H   0  0  N  N  N  28.326  -14.087  58.938  -3.314   0.994   2.420  H251  UA7  51  
UA7  H271  H19  H   0  0  N  N  N  27.758  -17.324  56.202  -2.673   0.135  -1.728  H271  UA7  52  
UA7  H281  H20  H   0  0  N  N  N  27.266  -15.701  54.398  -0.308   0.771  -1.484  H281  UA7  53  
UA7  H301  H21  H   0  0  N  N  N  27.295  -18.377  57.781  -5.056   0.544   2.244  H301  UA7  54  
UA7  H311  H22  H   0  0  N  N  N  27.714  -20.050  59.538  -7.423  -0.083   1.999  H311  UA7  55  
UA7  H331  H23  H   0  0  N  N  N  29.847  -17.126  61.806  -6.779  -0.958  -2.128  H331  UA7  56  
UA7  H341  H24  H   0  0  N  N  N  29.431  -15.450  60.042  -4.413  -0.324  -1.902  H341  UA7  57  
UA7  H221  H25  H   0  0  N  N  N  22.097   -9.808  53.499   5.480  -1.456   2.938  H221  UA7  58  
#   #
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
UA7  C07  C06   DOUB  Y  N   1  
UA7  C07  C08   SING  Y  N   2  
UA7  C06  C05   SING  Y  N   3  
UA7  C08  C09   DOUB  Y  N   4  
UA7  C05  C04   DOUB  Y  N   5  
UA7  C09  C04   SING  Y  N   6  
UA7  C09  C10   SING  N  N   7  
UA7  C04  C03   SING  N  N   8  
UA7  O22  C12   SING  N  N   9  
UA7  C03  C02   SING  N  N  10  
UA7  C10  C11   SING  N  N  11  
UA7  C10  C01   SING  N  N  12  
UA7  C12  C11   DOUB  N  N  13  
UA7  C12  C13   SING  N  N  14  
UA7  C02  C01   SING  N  N  15  
UA7  C02  C23   SING  N  N  16  
UA7  C11  C20   SING  N  N  17  
UA7  C14  C13   DOUB  Y  N  18  
UA7  C14  C15   SING  Y  N  19  
UA7  C13  C18   SING  Y  N  20  
UA7  O21  C20   DOUB  N  N  21  
UA7  C20  O19   SING  N  N  22  
UA7  C28  C23   DOUB  Y  N  23  
UA7  C28  C27   SING  Y  N  24  
UA7  C15  C16   DOUB  Y  N  25  
UA7  C18  O19   SING  N  N  26  
UA7  C18  C17   DOUB  Y  N  27  
UA7  C23  C24   SING  Y  N  28  
UA7  C16  C17   SING  Y  N  29  
UA7  C27  C26   DOUB  Y  N  30  
UA7  C24  C25   DOUB  Y  N  31  
UA7  C26  C25   SING  Y  N  32  
UA7  C26  C29   SING  N  N  33  
UA7  C30  C29   DOUB  Y  N  34  
UA7  C30  C31   SING  Y  N  35  
UA7  C29  C34   SING  Y  N  36  
UA7  C31  C32   DOUB  Y  N  37  
UA7  C34  C33   DOUB  Y  N  38  
UA7  C32  C33   SING  Y  N  39  
UA7  C32  BR3   SING  N  N  40  
UA7  C01  H012  SING  N  N  41  
UA7  C01  H011  SING  N  N  42  
UA7  C02  H021  SING  N  N  43  
UA7  C03  H032  SING  N  N  44  
UA7  C03  H031  SING  N  N  45  
UA7  C05  H051  SING  N  N  46  
UA7  C06  H061  SING  N  N  47  
UA7  C07  H071  SING  N  N  48  
UA7  C08  H081  SING  N  N  49  
UA7  C10  H101  SING  N  N  50  
UA7  C14  H141  SING  N  N  51  
UA7  C15  H151  SING  N  N  52  
UA7  C16  H161  SING  N  N  53  
UA7  C17  H171  SING  N  N  54  
UA7  C24  H241  SING  N  N  55  
UA7  C25  H251  SING  N  N  56  
UA7  C27  H271  SING  N  N  57  
UA7  C28  H281  SING  N  N  58  
UA7  C30  H301  SING  N  N  59  
UA7  C31  H311  SING  N  N  60  
UA7  C33  H331  SING  N  N  61  
UA7  C34  H341  SING  N  N  62  
UA7  O22  H221  SING  N  N  63  
#   #
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
UA7  SMILES            ACDLabs               12.01  "C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O"  
UA7  InChI             InChI                 1.03   "InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1"  
UA7  InChIKey          InChI                 1.03   VEUZZDOCACZPRY-YIXXDRMTSA-N  
UA7  SMILES_CANONICAL  CACTVS                3.385  "OC1=C([C@@H]2C[C@@H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16"  
UA7  SMILES            CACTVS                3.385  "OC1=C([CH]2C[CH](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16"  
UA7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C[C@H](C[C@H]2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br"  
UA7  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CC(CC2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br"  
#   #
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
UA7  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one"  
UA7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[(1~{R},3~{S})-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-chromen-2-one"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UA7
_pdbx_chem_comp_synonyms.name        "3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UA7  "Create component"  2020-05-06  RCSB  
UA7  "Modify synonyms"   2020-06-05  PDBE  
UA7  "Initial release"   2020-11-11  RCSB  
##
