data_UF7
#

_chem_comp.id                                   UF7
_chem_comp.name                                 "7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H28 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-14
_chem_comp.pdbx_modified_date                   2020-10-09
_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                       460.573
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UF7
_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       6WY5
_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
UF7  C13  C1   C  0  1  N  N  N  24.315  -5.670  23.682  -3.486   1.262  -0.424  C13  UF7   1  
UF7  C18  C2   C  0  1  Y  N  N  20.346  -4.906  23.985   2.796   1.621   0.741  C18  UF7   2  
UF7  C17  C3   C  0  1  Y  N  N  26.758  -3.626  21.824  -5.028  -1.403   1.762  C17  UF7   3  
UF7  C16  C4   C  0  1  Y  N  N  26.997  -3.609  20.458  -4.372  -2.409   2.466  C16  UF7   4  
UF7  C15  C5   C  0  1  Y  N  N  26.220  -4.367  19.597  -2.992  -2.411   2.556  C15  UF7   5  
UF7  C19  C6   C  0  1  Y  N  N  20.707  -5.388  25.233   2.790   2.573  -0.261  C19  UF7   6  
UF7  C20  C7   C  0  1  Y  N  N  21.000  -4.518  26.269   3.019   3.901   0.047  C20  UF7   7  
UF7  C21  C8   C  0  1  Y  N  N  20.945  -3.160  26.069   3.253   4.277   1.356  C21  UF7   8  
UF7  C22  C9   C  0  1  Y  N  N  20.608  -2.668  24.832   3.259   3.324   2.358  C22  UF7   9  
UF7  C23  C10  C  0  1  Y  N  N  20.314  -3.534  23.793   3.030   1.996   2.051  C23  UF7  10  
UF7  C24  C11  C  0  1  Y  N  N  25.556  -3.728  24.834  -5.819   0.380  -0.639  C24  UF7  11  
UF7  C11  C12  C  0  1  Y  N  N  25.723  -4.405  22.322  -4.292  -0.403   1.149  C11  UF7  12  
UF7  C12  C13  C  0  1  N  N  S  24.871  -4.224  23.565  -4.745   0.790   0.335  C12  UF7  13  
UF7  C27  C14  C  0  1  Y  N  N  26.705  -2.870  27.220  -7.795  -0.380  -2.418  C27  UF7  14  
UF7  C1   C15  C  0  1  Y  N  N  18.274  -7.587  23.743   3.936   0.103  -1.665  C1   UF7  15  
UF7  C2   C16  C  0  1  Y  N  N  16.979  -8.015  24.039   5.007  -0.412  -2.398  C2   UF7  16  
UF7  N1   N1   N  0  1  Y  N  N  15.907  -7.236  23.794   5.790  -1.352  -1.896  N1   UF7  17  
UF7  C3   C17  C  0  1  Y  N  N  16.138  -6.016  23.293   5.588  -1.841  -0.680  C3   UF7  18  
UF7  C4   C18  C  0  1  Y  N  N  17.396  -5.503  23.003   4.527  -1.367   0.111  C4   UF7  19  
UF7  C5   C19  C  0  1  Y  N  N  18.520  -6.322  23.211   3.690  -0.365  -0.405  C5   UF7  20  
UF7  C6   C20  C  0  1  N  N  R  19.937  -5.862  22.872   2.540   0.174   0.407  C6   UF7  21  
UF7  N2   N2   N  0  1  N  N  N  16.737  -9.203  24.633   5.255   0.072  -3.676  N2   UF7  22  
UF7  N3   N3   N  0  1  Y  N  N  15.213  -4.995  23.057   6.224  -2.794   0.075  N3   UF7  23  
UF7  N4   N4   N  0  1  Y  N  N  15.940  -3.902  22.656   5.534  -2.868   1.293  N4   UF7  24  
UF7  N5   N5   N  0  1  Y  N  N  17.195  -4.158  22.609   4.560  -2.028   1.285  N5   UF7  25  
UF7  C7   C21  C  0  1  N  N  N  20.947  -7.010  22.720   1.246   0.058  -0.402  C7   UF7  26  
UF7  C8   C22  C  0  1  N  N  N  21.800  -6.931  21.468   0.062   0.488   0.466  C8   UF7  27  
UF7  N6   N6   N  0  1  N  N  N  23.240  -6.947  21.757  -1.180   0.377  -0.310  N6   UF7  28  
UF7  C9   C23  C  0  1  N  N  S  23.742  -5.656  22.251  -2.341   0.783   0.493  C9   UF7  29  
UF7  C10  C24  C  0  1  Y  N  N  24.922  -5.137  21.454  -2.904  -0.407   1.241  C10  UF7  30  
UF7  C14  C25  C  0  1  Y  N  N  25.180  -5.138  20.089  -2.260  -1.412   1.944  C14  UF7  31  
UF7  C25  C26  C  0  1  Y  N  N  24.843  -2.939  25.726  -5.566  -0.607  -1.573  C25  UF7  32  
UF7  C26  C27  C  0  1  Y  N  N  25.415  -2.517  26.911  -6.554  -0.987  -2.463  C26  UF7  33  
UF7  C28  C28  C  0  1  Y  N  N  27.427  -3.650  26.345  -8.048   0.608  -1.484  C28  UF7  34  
UF7  C29  C29  C  0  1  Y  N  N  26.857  -4.078  25.157  -7.060   0.987  -0.595  C29  UF7  35  
UF7  H1   H1   H  0  1  N  N  N  23.545  -5.780  24.460  -3.423   0.787  -1.403  H1   UF7  36  
UF7  H2   H2   H  0  1  N  N  N  25.098  -6.428  23.831  -3.476   2.347  -0.521  H2   UF7  37  
UF7  H3   H3   H  0  1  N  N  N  27.371  -3.040  22.493  -6.106  -1.399   1.690  H3   UF7  38  
UF7  H4   H4   H  0  1  N  N  N  27.796  -3.000  20.062  -4.940  -3.192   2.946  H4   UF7  39  
UF7  H5   H5   H  0  1  N  N  N  26.426  -4.357  18.537  -2.487  -3.193   3.103  H5   UF7  40  
UF7  H6   H6   H  0  1  N  N  N  20.760  -6.454  25.399   2.607   2.279  -1.284  H6   UF7  41  
UF7  H7   H7   H  0  1  N  N  N  21.273  -4.908  27.238   3.015   4.645  -0.736  H7   UF7  42  
UF7  H8   H8   H  0  1  N  N  N  21.166  -2.483  26.881   3.432   5.314   1.597  H8   UF7  43  
UF7  H9   H9   H  0  1  N  N  N  20.572  -1.601  24.669   3.442   3.618   3.381  H9   UF7  44  
UF7  H10  H10  H  0  1  N  N  N  20.057  -3.136  22.822   3.035   1.252   2.833  H10  UF7  45  
UF7  H11  H11  H  0  1  N  N  N  24.035  -3.549  23.328  -5.109   1.580   0.991  H11  UF7  46  
UF7  H12  H12  H  0  1  N  N  N  27.152  -2.537  28.145  -8.567  -0.677  -3.112  H12  UF7  47  
UF7  H13  H13  H  0  1  N  N  N  19.105  -8.251  23.930   3.307   0.871  -2.091  H13  UF7  48  
UF7  H14  H14  H  0  1  N  N  N  19.904  -5.302  21.926   2.445  -0.401   1.328  H14  UF7  49  
UF7  H15  H15  H  0  1  N  N  N  15.755  -9.301  24.795   4.686   0.761  -4.052  H15  UF7  50  
UF7  H16  H16  H  0  1  N  N  N  17.052  -9.943  24.039   5.997  -0.280  -4.192  H16  UF7  51  
UF7  H17  H17  H  0  1  N  N  N  14.220  -5.050  23.160   7.000  -3.316  -0.184  H17  UF7  52  
UF7  H18  H18  H  0  1  N  N  N  20.390  -7.958  22.698   1.307   0.702  -1.279  H18  UF7  53  
UF7  H19  H19  H  0  1  N  N  N  21.616  -6.998  23.593   1.108  -0.976  -0.720  H19  UF7  54  
UF7  H20  H20  H  0  1  N  N  N  21.559  -5.998  20.937   0.001  -0.157   1.343  H20  UF7  55  
UF7  H21  H21  H  0  1  N  N  N  21.561  -7.791  20.825   0.201   1.521   0.784  H21  UF7  56  
UF7  H22  H22  H  0  1  N  N  N  23.418  -7.645  22.451  -1.124   0.915  -1.162  H22  UF7  57  
UF7  H24  H24  H  0  1  N  N  N  22.933  -4.912  22.209  -2.060   1.571   1.191  H24  UF7  58  
UF7  H25  H25  H  0  1  N  N  N  24.577  -5.733  19.419  -1.183  -1.414   2.015  H25  UF7  59  
UF7  H26  H26  H  0  1  N  N  N  23.829  -2.651  25.491  -4.596  -1.081  -1.609  H26  UF7  60  
UF7  H27  H27  H  0  1  N  N  N  24.845  -1.907  27.596  -6.356  -1.758  -3.193  H27  UF7  61  
UF7  H28  H28  H  0  1  N  N  N  28.442  -3.929  26.586  -9.018   1.082  -1.449  H28  UF7  62  
UF7  H29  H29  H  0  1  N  N  N  27.432  -4.690  24.477  -7.258   1.758   0.135  H29  UF7  63  
#   #
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
UF7  C15  C14  DOUB  Y  N   1  
UF7  C15  C16  SING  Y  N   2  
UF7  C14  C10  SING  Y  N   3  
UF7  C16  C17  DOUB  Y  N   4  
UF7  C10  C9   SING  N  N   5  
UF7  C10  C11  DOUB  Y  N   6  
UF7  C8   N6   SING  N  N   7  
UF7  C8   C7   SING  N  N   8  
UF7  N6   C9   SING  N  N   9  
UF7  C17  C11  SING  Y  N  10  
UF7  C9   C13  SING  N  N  11  
UF7  C11  C12  SING  N  N  12  
UF7  N5   N4   DOUB  Y  N  13  
UF7  N5   C4   SING  Y  N  14  
UF7  N4   N3   SING  Y  N  15  
UF7  C7   C6   SING  N  N  16  
UF7  C6   C5   SING  N  N  17  
UF7  C6   C18  SING  N  N  18  
UF7  C4   C5   DOUB  Y  N  19  
UF7  C4   C3   SING  Y  N  20  
UF7  N3   C3   SING  Y  N  21  
UF7  C5   C1   SING  Y  N  22  
UF7  C3   N1   DOUB  Y  N  23  
UF7  C12  C13  SING  N  N  24  
UF7  C12  C24  SING  N  N  25  
UF7  C1   C2   DOUB  Y  N  26  
UF7  C23  C18  DOUB  Y  N  27  
UF7  C23  C22  SING  Y  N  28  
UF7  N1   C2   SING  Y  N  29  
UF7  C18  C19  SING  Y  N  30  
UF7  C2   N2   SING  N  N  31  
UF7  C22  C21  DOUB  Y  N  32  
UF7  C24  C29  DOUB  Y  N  33  
UF7  C24  C25  SING  Y  N  34  
UF7  C29  C28  SING  Y  N  35  
UF7  C19  C20  DOUB  Y  N  36  
UF7  C25  C26  DOUB  Y  N  37  
UF7  C21  C20  SING  Y  N  38  
UF7  C28  C27  DOUB  Y  N  39  
UF7  C26  C27  SING  Y  N  40  
UF7  C13  H1   SING  N  N  41  
UF7  C13  H2   SING  N  N  42  
UF7  C17  H3   SING  N  N  43  
UF7  C16  H4   SING  N  N  44  
UF7  C15  H5   SING  N  N  45  
UF7  C19  H6   SING  N  N  46  
UF7  C20  H7   SING  N  N  47  
UF7  C21  H8   SING  N  N  48  
UF7  C22  H9   SING  N  N  49  
UF7  C23  H10  SING  N  N  50  
UF7  C12  H11  SING  N  N  51  
UF7  C27  H12  SING  N  N  52  
UF7  C1   H13  SING  N  N  53  
UF7  C6   H14  SING  N  N  54  
UF7  N2   H15  SING  N  N  55  
UF7  N2   H16  SING  N  N  56  
UF7  N3   H17  SING  N  N  57  
UF7  C7   H18  SING  N  N  58  
UF7  C7   H19  SING  N  N  59  
UF7  C8   H20  SING  N  N  60  
UF7  C8   H21  SING  N  N  61  
UF7  N6   H22  SING  N  N  62  
UF7  C9   H24  SING  N  N  63  
UF7  C14  H25  SING  N  N  64  
UF7  C25  H26  SING  N  N  65  
UF7  C26  H27  SING  N  N  66  
UF7  C28  H28  SING  N  N  67  
UF7  C29  H29  SING  N  N  68  
#   #
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
UF7  SMILES            ACDLabs               12.01  "C3C(c1ccccc1)c2ccccc2C3NCCC(c4ccccc4)c5cc(N)nc6c5nnn6"  
UF7  InChI             InChI                 1.03   "InChI=1S/C29H28N6/c30-27-18-25(28-29(32-27)34-35-33-28)21(19-9-3-1-4-10-19)15-16-31-26-17-24(20-11-5-2-6-12-20)22-13-7-8-14-23(22)26/h1-14,18,21,24,26,31H,15-17H2,(H3,30,32,33,34,35)/t21-,24+,26+/m1/s1"  
UF7  InChIKey          InChI                 1.03   PUZMDZNRNPQCRQ-DSBYRVASSA-N  
UF7  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1"  
UF7  SMILES            CACTVS                3.385  "Nc1cc([CH](CCN[CH]2C[CH](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1"  
UF7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)[C@@H]2C[C@@H](c3c2cccc3)NCC[C@H](c4ccccc4)c5cc(nc6c5nn[nH]6)N"  
UF7  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C2CC(c3c2cccc3)NCCC(c4ccccc4)c5cc(nc6c5nn[nH]6)N"  
#   #
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
UF7  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine"  
UF7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "7-[(1~{R})-1-phenyl-3-[[(1~{S},3~{S})-3-phenyl-2,3-dihydro-1~{H}-inden-1-yl]amino]propyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UF7  "Create component"  2020-05-14  RCSB  
UF7  "Initial release"   2020-10-14  RCSB  
##
