data_L7P
#

_chem_comp.id                                   L7P
_chem_comp.name                                 "1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H24 F7 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-08
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       527.477
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L7P
_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       6NWT
_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
L7P  C02   C1   C  0  1  N  N  N  -36.270  13.213  13.376  -6.124   0.959  -0.095  C02   L7P   1  
L7P  C03   C2   C  0  1  Y  N  N  -35.190  12.270  13.937  -4.695   0.484  -0.136  C03   L7P   2  
L7P  C04   C3   C  0  1  Y  N  N  -35.521  11.195  14.780  -4.382  -0.797   0.282  C04   L7P   3  
L7P  C05   C4   C  0  1  Y  N  N  -34.522  10.335  15.276  -3.073  -1.237   0.246  C05   L7P   4  
L7P  C06   C5   C  0  1  Y  N  N  -33.150  10.370  15.055  -2.066  -0.387  -0.214  C06   L7P   5  
L7P  C07   C6   C  0  1  Y  N  N  -32.857  11.461  14.198  -2.389   0.902  -0.634  C07   L7P   6  
L7P  C08   C7   C  0  1  Y  N  N  -33.815  12.367  13.661  -3.702   1.329  -0.598  C08   L7P   7  
L7P  C09   C8   C  0  1  Y  N  N  -32.154   9.390  15.622  -0.658  -0.852  -0.255  C09   L7P   8  
L7P  C10   C9   C  0  1  Y  N  N  -32.008   9.213  17.021   0.096  -0.697  -1.417  C10   L7P   9  
L7P  C11   C10  C  0  1  Y  N  N  -31.106   8.316  17.602   1.406  -1.131  -1.449  C11   L7P  10  
L7P  C12   C11  C  0  1  Y  N  N  -30.273   7.513  16.814   1.969  -1.721  -0.332  C12   L7P  11  
L7P  C13   C12  C  0  1  N  N  N  -29.309   6.521  17.440   3.400  -2.194  -0.374  C13   L7P  12  
L7P  C15   C13  C  0  1  N  N  N  -31.221   4.977  17.857   4.262   0.005  -0.909  C15   L7P  13  
L7P  C16   C14  C  0  1  N  N  N  -31.852   3.663  17.250   5.136   1.149  -0.389  C16   L7P  14  
L7P  C18   C15  C  0  1  N  N  N  -29.573   2.765  16.969   6.534  -0.448   0.775  C18   L7P  15  
L7P  C19   C16  C  0  1  N  N  N  -28.996   3.942  17.659   5.660  -1.592   0.254  C19   L7P  16  
L7P  C20   C17  C  0  1  N  N  N  -31.703   1.364  16.982   7.397   1.750   0.239  C20   L7P  17  
L7P  C21   C18  C  0  1  Y  N  N  -31.219   0.127  17.685   8.827   1.277   0.197  C21   L7P  18  
L7P  C22   C19  C  0  1  Y  N  N  -30.751   0.207  18.991   9.590   1.425  -0.951  C22   L7P  19  
L7P  C23   C20  C  0  1  Y  N  N  -30.293  -0.959  19.630  10.898   0.979  -0.952  C23   L7P  20  
L7P  C25   C21  C  0  1  Y  N  N  -30.748  -2.245  17.751  10.727   0.269   1.232  C25   L7P  21  
L7P  C26   C22  C  0  1  Y  N  N  -31.223  -1.115  17.054   9.413   0.690   1.308  C26   L7P  22  
L7P  C27   C23  C  0  1  Y  N  N  -30.414   7.643  15.446   1.225  -1.877   0.824  C27   L7P  23  
L7P  C28   C24  C  0  1  Y  N  N  -31.323   8.550  14.879  -0.083  -1.441   0.869  C28   L7P  24  
L7P  C30   C25  C  0  1  N  N  N  -36.191  13.325  11.803  -6.972   0.109  -1.043  C30   L7P  25  
L7P  C34   C26  C  0  1  N  N  N  -36.164  14.691  13.896  -6.665   0.825   1.330  C34   L7P  26  
L7P  F29   F1   F  0  1  N  N  N  -34.960   9.344  16.078  -2.767  -2.488   0.655  F29   L7P  27  
L7P  F31   F2   F  0  1  N  N  N  -36.264  12.114  11.180  -6.478   0.231  -2.346  F31   L7P  28  
L7P  F32   F3   F  0  1  N  N  N  -37.193  14.040  11.205  -6.914  -1.232  -0.646  F32   L7P  29  
L7P  F33   F4   F  0  1  N  N  N  -35.051  13.911  11.340  -8.299   0.550  -1.005  F33   L7P  30  
L7P  F35   F5   F  0  1  N  N  N  -37.009  15.583  13.287  -5.817   1.499   2.216  F35   L7P  31  
L7P  F36   F6   F  0  1  N  N  N  -36.460  14.814  15.216  -7.947   1.382   1.397  F36   L7P  32  
L7P  F37   F7   F  0  1  N  N  N  -34.941  15.275  13.742  -6.726  -0.527   1.681  F37   L7P  33  
L7P  N14   N1   N  0  1  N  N  N  -29.877   5.104  17.262   4.288  -1.105   0.054  N14   L7P  34  
L7P  N17   N2   N  0  1  N  N  N  -30.980   2.523  17.626   6.508   0.661  -0.188  N17   L7P  35  
L7P  N24   N3   N  0  1  Y  N  N  -30.286  -2.166  19.031  11.421   0.420   0.122  N24   L7P  36  
L7P  O01   O1   O  0  1  N  N  N  -37.556  12.776  13.679  -6.184   2.328  -0.500  O01   L7P  37  
L7P  H041  H1   H  0  0  N  N  N  -36.553  11.027  15.050  -5.163  -1.454   0.637  H041  L7P  38  
L7P  H071  H2   H  0  0  N  N  N  -31.822  11.618  13.931  -1.615   1.564  -0.990  H071  L7P  39  
L7P  H081  H3   H  0  0  N  N  N  -33.471  13.161  13.015  -3.953   2.326  -0.926  H081  L7P  40  
L7P  H101  H4   H  0  0  N  N  N  -32.630   9.805  17.676  -0.343  -0.237  -2.290  H101  L7P  41  
L7P  H111  H5   H  0  0  N  N  N  -31.051   8.241  18.678   1.991  -1.011  -2.349  H111  L7P  42  
L7P  H131  H6   H  0  0  N  N  N  -28.330   6.593  16.944   3.520  -3.045   0.296  H131  L7P  43  
L7P  H132  H7   H  0  0  N  N  N  -29.194   6.742  18.511   3.654  -2.492  -1.391  H132  L7P  44  
L7P  H151  H8   H  0  0  N  N  N  -31.837   5.851  17.597   3.238   0.357  -1.030  H151  L7P  45  
L7P  H152  H9   H  0  0  N  N  N  -31.147   4.894  18.951   4.645  -0.338  -1.870  H152  L7P  46  
L7P  H162  H10  H  0  0  N  N  N  -31.907   3.746  16.155   5.142   1.962  -1.115  H162  L7P  47  
L7P  H161  H11  H  0  0  N  N  N  -32.862   3.511  17.657   4.737   1.510   0.559  H161  L7P  48  
L7P  H181  H12  H  0  0  N  N  N  -28.929   1.885  17.111   6.151  -0.105   1.735  H181  L7P  49  
L7P  H182  H13  H  0  0  N  N  N  -29.683   2.969  15.894   7.559  -0.800   0.896  H182  L7P  50  
L7P  H191  H14  H  0  0  N  N  N  -29.015   3.798  18.749   6.060  -1.954  -0.693  H191  L7P  51  
L7P  H192  H15  H  0  0  N  N  N  -27.960   4.113  17.330   5.655  -2.405   0.980  H192  L7P  52  
L7P  H202  H16  H  0  0  N  N  N  -32.790   1.474  17.109   7.142   2.049   1.256  H202  L7P  53  
L7P  H201  H17  H  0  0  N  N  N  -31.462   1.312  15.910   7.276   2.602  -0.431  H201  L7P  54  
L7P  H221  H18  H  0  0  N  N  N  -30.739   1.154  19.510   9.167   1.881  -1.834  H221  L7P  55  
L7P  H231  H19  H  0  0  N  N  N  -29.931  -0.884  20.645  11.499   1.090  -1.843  H231  L7P  56  
L7P  H251  H20  H  0  0  N  N  N  -30.750  -3.204  17.255  11.189  -0.194   2.092  H251  L7P  57  
L7P  H261  H21  H  0  0  N  N  N  -31.586  -1.211  16.041   8.850   0.563   2.221  H261  L7P  58  
L7P  H271  H22  H  0  0  N  N  N  -29.808   7.030  14.795   1.671  -2.338   1.693  H271  L7P  59  
L7P  H281  H23  H  0  0  N  N  N  -31.383   8.601  13.802  -0.663  -1.564   1.772  H281  L7P  60  
L7P  H011  H26  H  0  0  N  N  N  -37.649  12.694  14.621  -5.668   2.926   0.058  H011  L7P  61  
#   #
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
L7P  F31  C30   SING  N  N   1  
L7P  F32  C30   SING  N  N   2  
L7P  F33  C30   SING  N  N   3  
L7P  C30  C02   SING  N  N   4  
L7P  F35  C34   SING  N  N   5  
L7P  C02  O01   SING  N  N   6  
L7P  C02  C34   SING  N  N   7  
L7P  C02  C03   SING  N  N   8  
L7P  C08  C03   DOUB  Y  N   9  
L7P  C08  C07   SING  Y  N  10  
L7P  F37  C34   SING  N  N  11  
L7P  C34  F36   SING  N  N  12  
L7P  C03  C04   SING  Y  N  13  
L7P  C07  C06   DOUB  Y  N  14  
L7P  C04  C05   DOUB  Y  N  15  
L7P  C28  C27   DOUB  Y  N  16  
L7P  C28  C09   SING  Y  N  17  
L7P  C06  C05   SING  Y  N  18  
L7P  C06  C09   SING  N  N  19  
L7P  C05  F29   SING  N  N  20  
L7P  C27  C12   SING  Y  N  21  
L7P  C09  C10   DOUB  Y  N  22  
L7P  C12  C13   SING  N  N  23  
L7P  C12  C11   DOUB  Y  N  24  
L7P  C18  N17   SING  N  N  25  
L7P  C18  C19   SING  N  N  26  
L7P  C20  N17   SING  N  N  27  
L7P  C20  C21   SING  N  N  28  
L7P  C10  C11   SING  Y  N  29  
L7P  C26  C21   DOUB  Y  N  30  
L7P  C26  C25   SING  Y  N  31  
L7P  C16  N17   SING  N  N  32  
L7P  C16  C15   SING  N  N  33  
L7P  N14  C13   SING  N  N  34  
L7P  N14  C19   SING  N  N  35  
L7P  N14  C15   SING  N  N  36  
L7P  C21  C22   SING  Y  N  37  
L7P  C25  N24   DOUB  Y  N  38  
L7P  C22  C23   DOUB  Y  N  39  
L7P  N24  C23   SING  Y  N  40  
L7P  C04  H041  SING  N  N  41  
L7P  C07  H071  SING  N  N  42  
L7P  C08  H081  SING  N  N  43  
L7P  C10  H101  SING  N  N  44  
L7P  C11  H111  SING  N  N  45  
L7P  C13  H131  SING  N  N  46  
L7P  C13  H132  SING  N  N  47  
L7P  C15  H151  SING  N  N  48  
L7P  C15  H152  SING  N  N  49  
L7P  C16  H162  SING  N  N  50  
L7P  C16  H161  SING  N  N  51  
L7P  C18  H181  SING  N  N  52  
L7P  C18  H182  SING  N  N  53  
L7P  C19  H191  SING  N  N  54  
L7P  C19  H192  SING  N  N  55  
L7P  C20  H202  SING  N  N  56  
L7P  C20  H201  SING  N  N  57  
L7P  C22  H221  SING  N  N  58  
L7P  C23  H231  SING  N  N  59  
L7P  C25  H251  SING  N  N  60  
L7P  C26  H261  SING  N  N  61  
L7P  C27  H271  SING  N  N  62  
L7P  C28  H281  SING  N  N  63  
L7P  O01  H011  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
L7P  SMILES            ACDLabs               12.01  "C(O)(C(F)(F)F)(c4cc(F)c(c3ccc(CN1CCN(CC1)Cc2ccncc2)cc3)cc4)C(F)(F)F"  
L7P  InChI             InChI                 1.03   "InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2"  
L7P  InChIKey          InChI                 1.03   KVHKWAZUPPBMLL-UHFFFAOYSA-N  
L7P  SMILES_CANONICAL  CACTVS                3.385  "OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F"  
L7P  SMILES            CACTVS                3.385  "OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F"  
L7P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O"  
L7P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)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
L7P  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol"  
L7P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1,1,1,3,3,3-hexakis(fluoranyl)-2-[3-fluoranyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L7P  "Create component"  2019-02-08  RCSB  
L7P  "Initial release"   2019-07-10  RCSB  
##
