data_H1U
#

_chem_comp.id                                   H1U
_chem_comp.name                                 "N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H33 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-21
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       375.550
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H1U
_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       7DBJ
_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
H1U  C1   C1   C  0  1  Y  N  N   9.955  -4.593  -32.444   6.188   3.041  -0.333  C1   H1U   1  
H1U  C2   C2   C  0  1  Y  N  N  14.505  -1.753  -23.738  -4.670   3.638   0.187  C2   H1U   2  
H1U  C3   C3   C  0  1  Y  N  N  11.243  -4.063  -32.523   5.249   4.003  -0.011  C3   H1U   3  
H1U  C4   C4   C  0  1  Y  N  N   9.377  -4.887  -31.212   5.865   1.700  -0.238  C4   H1U   4  
H1U  C5   C5   C  0  1  Y  N  N  15.028  -0.626  -23.120  -5.750   2.820   0.491  C5   H1U   5  
H1U  C6   C6   C  0  1  Y  N  N  14.482  -1.850  -25.136  -3.474   3.097  -0.192  C6   H1U   6  
H1U  C7   C7   C  0  1  Y  N  N  11.974  -3.822  -31.363   3.986   3.623   0.405  C7   H1U   7  
H1U  C8   C8   C  0  1  Y  N  N  10.101  -4.649  -30.048   4.605   1.321   0.184  C8   H1U   8  
H1U  C9   C9   C  0  1  Y  N  N  15.541   0.445  -23.857  -5.634   1.449   0.420  C9   H1U   9  
H1U  C10  C10  C  0  1  Y  N  N  14.989  -0.788  -25.909  -3.336   1.710  -0.276  C10  H1U  10  
H1U  C11  C11  C  0  1  Y  N  N  11.391  -4.118  -30.128   3.663   2.283   0.500  C11  H1U  11  
H1U  C12  C12  C  0  1  Y  N  N  15.122  -0.546  -27.309  -2.230   0.817  -0.628  C12  H1U  12  
H1U  C13  C13  C  0  1  Y  N  N  15.503   0.328  -25.250  -4.424   0.876   0.041  C13  H1U  13  
H1U  C14  C14  C  0  1  Y  N  N  15.701   0.686  -27.465  -2.688  -0.440  -0.511  C14  H1U  14  
H1U  C15  C15  C  0  1  N  N  N  19.601   2.550  -32.692   1.780  -5.405   0.500  C15  H1U  15  
H1U  C16  C16  C  0  1  N  N  N  20.462   3.522  -31.899   1.358  -5.339  -0.943  C16  H1U  16  
H1U  C17  C17  C  0  1  N  N  N  18.110   2.723  -32.420   0.531  -5.215   1.385  C17  H1U  17  
H1U  C18  C18  C  0  1  N  N  N  20.221   3.502  -30.393   1.504  -3.925  -1.536  C18  H1U  18  
H1U  C19  C19  C  0  1  N  N  N  17.544   1.858  -31.303   0.149  -3.817   1.513  C19  H1U  19  
H1U  C20  C20  C  0  1  N  N  N  19.544   2.264  -29.808   1.041  -2.820  -0.567  C20  H1U  20  
H1U  C21  C21  C  0  1  N  N  N  18.012   2.271  -29.900  -0.226  -3.184   0.158  C21  H1U  21  
H1U  C22  C22  C  0  1  N  N  N  14.751  -1.380  -28.444  -0.842   1.230  -1.045  C22  H1U  22  
H1U  C23  C23  C  0  1  N  N  N  12.152  -3.884  -28.895   2.287   1.869   0.954  C23  H1U  23  
H1U  C24  C24  C  0  1  N  N  N  16.065   1.418  -28.691  -1.880  -1.683  -0.779  C24  H1U  24  
H1U  C25  C25  C  0  1  N  N  N  13.938  -2.564  -28.060   0.049   1.345   0.194  C25  H1U  25  
H1U  N26  N1   N  0  1  Y  N  N  15.928   1.204  -26.218  -4.002  -0.423  -0.129  N26  H1U  26  
H1U  N27  N2   N  0  1  N  N  N  17.487   1.282  -28.974  -1.030  -1.975   0.383  N27  H1U  27  
H1U  N28  N3   N  0  1  N  N  N  12.762  -2.591  -28.893   1.402   1.748  -0.212  N28  H1U  28  
H1U  H1   H1   H  0  1  N  N  N   9.399  -4.778  -33.351   7.173   3.337  -0.663  H1   H1U  29  
H1U  H2   H2   H  0  1  N  N  N  14.113  -2.561  -23.138  -4.778   4.711   0.247  H2   H1U  30  
H1U  H3   H3   H  0  1  N  N  N  11.675  -3.839  -33.487   5.501   5.050  -0.085  H3   H1U  31  
H1U  H4   H4   H  0  1  N  N  N   8.378  -5.295  -31.160   6.598   0.949  -0.494  H4   H1U  32  
H1U  H5   H5   H  0  1  N  N  N  15.039  -0.575  -22.041  -6.690   3.262   0.785  H5   H1U  33  
H1U  H6   H6   H  0  1  N  N  N  14.080  -2.730  -25.615  -2.639   3.740  -0.427  H6   H1U  34  
H1U  H7   H7   H  0  1  N  N  N  12.973  -3.414  -31.417   3.253   4.374   0.657  H7   H1U  35  
H1U  H8   H8   H  0  1  N  N  N   9.667  -4.874  -29.085   4.353   0.273   0.258  H8   H1U  36  
H1U  H9   H9   H  0  1  N  N  N  15.947   1.321  -23.374  -6.479   0.821   0.659  H9   H1U  37  
H1U  H10  H10  H  0  1  N  N  N  19.891   1.524  -32.423   2.230  -6.376   0.706  H10  H1U  38  
H1U  H11  H11  H  0  1  N  N  N  19.784   2.713  -33.764   2.499  -4.613   0.708  H11  H1U  39  
H1U  H12  H12  H  0  1  N  N  N  21.518   3.272  -32.081   1.971  -6.030  -1.521  H12  H1U  40  
H1U  H13  H13  H  0  1  N  N  N  20.258   4.539  -32.266   0.315  -5.648  -1.019  H13  H1U  41  
H1U  H14  H14  H  0  1  N  N  N  17.933   3.776  -32.156  -0.299  -5.769   0.948  H14  H1U  42  
H1U  H15  H15  H  0  1  N  N  N  17.566   2.481  -33.345   0.737  -5.617   2.378  H15  H1U  43  
H1U  H16  H16  H  0  1  N  N  N  21.199   3.608  -29.901   2.551  -3.756  -1.788  H16  H1U  44  
H1U  H17  H17  H  0  1  N  N  N  19.591   4.370  -30.148   0.911  -3.864  -2.448  H17  H1U  45  
H1U  H18  H18  H  0  1  N  N  N  16.446   1.924  -31.336  -0.706  -3.744   2.185  H18  H1U  46  
H1U  H19  H19  H  0  1  N  N  N  17.854   0.817  -31.479   0.982  -3.261   1.944  H19  H1U  47  
H1U  H20  H20  H  0  1  N  N  N  19.916   1.381  -30.349   1.828  -2.641   0.166  H20  H1U  48  
H1U  H21  H21  H  0  1  N  N  N  19.824   2.189  -28.747   0.872  -1.903  -1.133  H21  H1U  49  
H1U  H22  H22  H  0  1  N  N  N  17.630   3.274  -29.661  -0.795  -3.899  -0.436  H22  H1U  50  
H1U  H23  H23  H  0  1  N  N  N  15.671  -1.732  -28.935  -0.428   0.482  -1.721  H23  H1U  51  
H1U  H24  H24  H  0  1  N  N  N  14.169  -0.770  -29.150  -0.886   2.194  -1.551  H24  H1U  52  
H1U  H25  H25  H  0  1  N  N  N  11.471  -3.959  -28.035   2.347   0.909   1.467  H25  H1U  53  
H1U  H26  H26  H  0  1  N  N  N  12.937  -4.650  -28.809   1.889   2.620   1.636  H26  H1U  54  
H1U  H27  H27  H  0  1  N  N  N  15.824   2.483  -28.559  -2.553  -2.523  -0.956  H27  H1U  55  
H1U  H28  H28  H  0  1  N  N  N  15.489   1.014  -29.536  -1.254  -1.528  -1.657  H28  H1U  56  
H1U  H29  H29  H  0  1  N  N  N  13.644  -2.487  -27.003  -0.365   2.093   0.871  H29  H1U  57  
H1U  H30  H30  H  0  1  N  N  N  14.523  -3.483  -28.212   0.093   0.381   0.701  H30  H1U  58  
H1U  H31  H31  H  0  1  N  N  N  16.345   2.095  -26.038  -4.549  -1.211   0.021  H31  H1U  59  
H1U  H32  H32  H  0  1  N  N  N  17.643   0.375  -29.364  -1.582  -2.059   1.224  H32  H1U  60  
H1U  H34  H34  H  0  1  N  N  N  13.021  -2.352  -29.829   1.381   2.607  -0.740  H34  H1U  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
H1U  C15  C17  SING  N  N   1  
H1U  C15  C16  SING  N  N   2  
H1U  C3   C1   DOUB  Y  N   3  
H1U  C3   C7   SING  Y  N   4  
H1U  C1   C4   SING  Y  N   5  
H1U  C17  C19  SING  N  N   6  
H1U  C16  C18  SING  N  N   7  
H1U  C7   C11  DOUB  Y  N   8  
H1U  C19  C21  SING  N  N   9  
H1U  C4   C8   DOUB  Y  N  10  
H1U  C18  C20  SING  N  N  11  
H1U  C11  C8   SING  Y  N  12  
H1U  C11  C23  SING  N  N  13  
H1U  C21  C20  SING  N  N  14  
H1U  C21  N27  SING  N  N  15  
H1U  N27  C24  SING  N  N  16  
H1U  C23  N28  SING  N  N  17  
H1U  N28  C25  SING  N  N  18  
H1U  C24  C14  SING  N  N  19  
H1U  C22  C25  SING  N  N  20  
H1U  C22  C12  SING  N  N  21  
H1U  C14  C12  DOUB  Y  N  22  
H1U  C14  N26  SING  Y  N  23  
H1U  C12  C10  SING  Y  N  24  
H1U  N26  C13  SING  Y  N  25  
H1U  C10  C13  DOUB  Y  N  26  
H1U  C10  C6   SING  Y  N  27  
H1U  C13  C9   SING  Y  N  28  
H1U  C6   C2   DOUB  Y  N  29  
H1U  C9   C5   DOUB  Y  N  30  
H1U  C2   C5   SING  Y  N  31  
H1U  C1   H1   SING  N  N  32  
H1U  C2   H2   SING  N  N  33  
H1U  C3   H3   SING  N  N  34  
H1U  C4   H4   SING  N  N  35  
H1U  C5   H5   SING  N  N  36  
H1U  C6   H6   SING  N  N  37  
H1U  C7   H7   SING  N  N  38  
H1U  C8   H8   SING  N  N  39  
H1U  C9   H9   SING  N  N  40  
H1U  C15  H10  SING  N  N  41  
H1U  C15  H11  SING  N  N  42  
H1U  C16  H12  SING  N  N  43  
H1U  C16  H13  SING  N  N  44  
H1U  C17  H14  SING  N  N  45  
H1U  C17  H15  SING  N  N  46  
H1U  C18  H16  SING  N  N  47  
H1U  C18  H17  SING  N  N  48  
H1U  C19  H18  SING  N  N  49  
H1U  C19  H19  SING  N  N  50  
H1U  C20  H20  SING  N  N  51  
H1U  C20  H21  SING  N  N  52  
H1U  C21  H22  SING  N  N  53  
H1U  C22  H23  SING  N  N  54  
H1U  C22  H24  SING  N  N  55  
H1U  C23  H25  SING  N  N  56  
H1U  C23  H26  SING  N  N  57  
H1U  C24  H27  SING  N  N  58  
H1U  C24  H28  SING  N  N  59  
H1U  C25  H29  SING  N  N  60  
H1U  C25  H30  SING  N  N  61  
H1U  N26  H31  SING  N  N  62  
H1U  N27  H32  SING  N  N  63  
H1U  N28  H34  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
H1U  InChI             InChI                 1.03   "InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2"  
H1U  InChIKey          InChI                 1.03   VJTXDVYRAXQJAK-UHFFFAOYSA-N  
H1U  SMILES_CANONICAL  CACTVS                3.385  "C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4"  
H1U  SMILES            CACTVS                3.385  "C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4"  
H1U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4"  
H1U  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4"  
#
_pdbx_chem_comp_identifier.comp_id          H1U
_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       "~{N}-[[3-[2-[(phenylmethyl)amino]ethyl]-1~{H}-indol-2-yl]methyl]cycloheptanamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H1U  "Create component"  2020-10-21  PDBJ  
H1U  "Initial release"   2021-10-20  RCSB  
##
