data_HOU
#

_chem_comp.id                                   HOU
_chem_comp.name                                 "2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H24 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-26
_chem_comp.pdbx_modified_date                   2022-01-21
_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                       400.473
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HOU
_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       7DY7
_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
HOU  C01  C1   C  0  1  Y  N  N  146.545   -5.919  20.949  -8.493  -1.824   0.090  C01  HOU   1  
HOU  C02  C2   C  0  1  Y  N  N  147.357   -7.038  20.946  -8.448  -0.729   0.933  C02  HOU   2  
HOU  C03  C3   C  0  1  Y  N  N  146.907   -8.201  20.362  -7.372   0.135   0.889  C03  HOU   3  
HOU  C04  C4   C  0  1  Y  N  N  145.640   -8.265  19.810  -6.331  -0.097  -0.007  C04  HOU   4  
HOU  C05  C5   C  0  1  Y  N  N  144.843   -7.140  19.794  -6.381  -1.202  -0.854  C05  HOU   5  
HOU  C06  C6   C  0  1  Y  N  N  145.289   -5.967  20.374  -7.459  -2.063  -0.798  C06  HOU   6  
HOU  C07  C7   C  0  1  Y  N  N  145.172   -9.556  19.151  -5.173   0.829  -0.059  C07  HOU   7  
HOU  C08  C8   C  0  1  Y  N  N  145.034   -9.544  17.782  -5.382   2.204  -0.154  C08  HOU   8  
HOU  C09  C9   C  0  1  Y  N  N  144.634  -10.678  17.110  -4.306   3.069  -0.203  C09  HOU   9  
HOU  C10  C10  C  0  1  Y  N  N  144.391  -11.849  17.799  -3.016   2.578  -0.157  C10  HOU  10  
HOU  C11  C11  C  0  1  Y  N  N  144.543  -11.887  19.166  -2.793   1.203  -0.061  C11  HOU  11  
HOU  C12  C12  C  0  1  Y  N  N  144.935  -10.727  19.854  -3.877   0.327  -0.006  C12  HOU  12  
HOU  C13  C13  C  0  1  N  N  N  145.141  -10.687  21.355  -3.645  -1.158   0.103  C13  HOU  13  
HOU  C14  C14  C  0  1  Y  N  N  144.233  -13.225  19.806  -1.413   0.678  -0.012  C14  HOU  14  
HOU  C16  C15  C  0  1  Y  N  N  143.697  -15.252  19.889   0.741   0.529   0.016  C16  HOU  15  
HOU  C20  C16  C  0  1  Y  N  N  142.691  -17.457  20.741   3.038  -0.188  -0.035  C20  HOU  16  
HOU  C21  C17  C  0  1  Y  N  N  142.232  -18.724  20.389   2.735  -1.393  -0.656  C21  HOU  17  
HOU  C22  C18  C  0  1  Y  N  N  141.975  -19.660  21.365   3.678  -2.401  -0.701  C22  HOU  18  
HOU  C23  C19  C  0  1  Y  N  N  142.176  -19.335  22.698   4.922  -2.212  -0.129  C23  HOU  19  
HOU  C24  C20  C  0  1  Y  N  N  142.630  -18.075  23.049   5.227  -1.013   0.489  C24  HOU  20  
HOU  C25  C21  C  0  1  Y  N  N  142.888  -17.136  22.071   4.290  -0.001   0.538  C25  HOU  21  
HOU  C26  C22  C  0  1  N  N  N  142.866  -17.718  24.510   6.585  -0.812   1.111  C26  HOU  22  
HOU  C28  C23  C  0  1  N  N  N  141.880  -16.755  26.453   8.839  -0.037   0.684  C28  HOU  23  
HOU  C29  C24  C  0  1  N  N  N  142.709  -17.659  27.367   9.764   0.550  -0.384  C29  HOU  24  
HOU  N17  N1   N  0  1  Y  N  N  144.371  -14.880  20.941   0.219  -0.672   0.095  N17  HOU  25  
HOU  N18  N2   N  0  1  Y  N  N  144.255  -13.581  21.046  -1.065  -0.583   0.077  N18  HOU  26  
HOU  N19  N3   N  0  1  N  N  N  142.952  -16.478  19.693   2.088   0.836   0.007  N19  HOU  27  
HOU  N27  N4   N  0  1  N  N  N  141.612  -17.414  25.181   7.503  -0.248   0.112  N27  HOU  28  
HOU  O15  O1   O  0  1  Y  N  N  143.358  -14.104  19.251  -0.277   1.408  -0.056  O15  HOU  29  
HOU  O30  O2   O  0  1  N  N  N  144.073  -17.561  27.048   9.301   1.851  -0.753  O30  HOU  30  
HOU  H31  H1   H  0  1  N  N  N  146.894   -5.003  21.403  -9.336  -2.498   0.127  H31  HOU  31  
HOU  H32  H2   H  0  1  N  N  N  148.337   -7.000  21.398  -9.255  -0.549   1.627  H32  HOU  32  
HOU  H33  H3   H  0  1  N  N  N  147.548   -9.070  20.335  -7.339   0.991   1.548  H33  HOU  33  
HOU  H34  H4   H  0  1  N  N  N  143.869   -7.175  19.328  -5.577  -1.387  -1.550  H34  HOU  34  
HOU  H35  H5   H  0  1  N  N  N  144.658   -5.091  20.378  -7.499  -2.920  -1.454  H35  HOU  35  
HOU  H36  H6   H  0  1  N  N  N  145.241   -8.639  17.230  -6.388   2.595  -0.191  H36  HOU  36  
HOU  H37  H7   H  0  1  N  N  N  144.510  -10.651  16.038  -4.474   4.133  -0.277  H37  HOU  37  
HOU  H38  H8   H  0  1  N  N  N  144.082  -12.735  17.265  -2.178   3.259  -0.196  H38  HOU  38  
HOU  H41  H9   H  0  1  N  N  N  144.198  -10.408  21.848  -3.576  -1.589  -0.896  H41  HOU  39  
HOU  H39  H10  H  0  1  N  N  N  145.459  -11.679  21.708  -2.716  -1.342   0.643  H39  HOU  40  
HOU  H40  H11  H  0  1  N  N  N  145.916   -9.945  21.599  -4.474  -1.617   0.640  H40  HOU  41  
HOU  H43  H14  H  0  1  N  N  N  142.078  -18.972  19.349   1.762  -1.542  -1.102  H43  HOU  42  
HOU  H44  H15  H  0  1  N  N  N  141.619  -20.643  21.094   3.442  -3.339  -1.183  H44  HOU  43  
HOU  H45  H16  H  0  1  N  N  N  141.977  -20.068  23.466   5.657  -3.002  -0.165  H45  HOU  44  
HOU  H46  H17  H  0  1  N  N  N  143.243  -16.153  22.344   4.529   0.935   1.020  H46  HOU  45  
HOU  H47  H18  H  0  1  N  N  N  143.347  -18.568  25.015   6.501  -0.126   1.954  H47  HOU  46  
HOU  H48  H19  H  0  1  N  N  N  143.525  -16.839  24.564   6.972  -1.770   1.459  H48  HOU  47  
HOU  H51  H20  H  0  1  N  N  N  142.435  -15.823  26.267   9.241  -0.989   1.029  H51  HOU  48  
HOU  H50  H21  H  0  1  N  N  N  140.925  -16.521  26.946   8.770   0.654   1.524  H50  HOU  49  
HOU  H53  H22  H  0  1  N  N  N  142.559  -17.353  28.413  10.777   0.624   0.013  H53  HOU  50  
HOU  H52  H23  H  0  1  N  N  N  142.381  -18.701  27.240   9.764  -0.098  -1.261  H52  HOU  51  
HOU  H42  H26  H  0  1  N  N  N  142.593  -16.665  18.779   2.375   1.763   0.030  H42  HOU  52  
HOU  H5   H27  H  0  1  N  N  N  141.064  -16.809  24.603   7.549  -0.834  -0.708  H5   HOU  53  
HOU  H54  H29  H  0  1  N  N  N  144.575  -18.127  27.623   9.842   2.284  -1.428  H54  HOU  54  
#   #
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
HOU  C09  C08  DOUB  Y  N   1  
HOU  C09  C10  SING  Y  N   2  
HOU  C08  C07  SING  Y  N   3  
HOU  C10  C11  DOUB  Y  N   4  
HOU  C07  C04  SING  N  N   5  
HOU  C07  C12  DOUB  Y  N   6  
HOU  C11  C14  SING  N  N   7  
HOU  C11  C12  SING  Y  N   8  
HOU  O15  C14  SING  Y  N   9  
HOU  O15  C16  SING  Y  N  10  
HOU  N19  C16  SING  N  N  11  
HOU  N19  C20  SING  N  N  12  
HOU  C05  C04  DOUB  Y  N  13  
HOU  C05  C06  SING  Y  N  14  
HOU  C14  N18  DOUB  Y  N  15  
HOU  C04  C03  SING  Y  N  16  
HOU  C12  C13  SING  N  N  17  
HOU  C16  N17  DOUB  Y  N  18  
HOU  C03  C02  DOUB  Y  N  19  
HOU  C06  C01  DOUB  Y  N  20  
HOU  C21  C20  DOUB  Y  N  21  
HOU  C21  C22  SING  Y  N  22  
HOU  C20  C25  SING  Y  N  23  
HOU  N17  N18  SING  Y  N  24  
HOU  C02  C01  SING  Y  N  25  
HOU  C22  C23  DOUB  Y  N  26  
HOU  C25  C24  DOUB  Y  N  27  
HOU  C23  C24  SING  Y  N  28  
HOU  C24  C26  SING  N  N  29  
HOU  C26  N27  SING  N  N  30  
HOU  N27  C28  SING  N  N  31  
HOU  C28  C29  SING  N  N  32  
HOU  O30  C29  SING  N  N  33  
HOU  C01  H31  SING  N  N  34  
HOU  C02  H32  SING  N  N  35  
HOU  C03  H33  SING  N  N  36  
HOU  C05  H34  SING  N  N  37  
HOU  C06  H35  SING  N  N  38  
HOU  C08  H36  SING  N  N  39  
HOU  C09  H37  SING  N  N  40  
HOU  C10  H38  SING  N  N  41  
HOU  C13  H41  SING  N  N  42  
HOU  C13  H39  SING  N  N  43  
HOU  C13  H40  SING  N  N  44  
HOU  C21  H43  SING  N  N  45  
HOU  C22  H44  SING  N  N  46  
HOU  C23  H45  SING  N  N  47  
HOU  C25  H46  SING  N  N  48  
HOU  C26  H47  SING  N  N  49  
HOU  C26  H48  SING  N  N  50  
HOU  C28  H51  SING  N  N  51  
HOU  C28  H50  SING  N  N  52  
HOU  C29  H53  SING  N  N  53  
HOU  C29  H52  SING  N  N  54  
HOU  N19  H42  SING  N  N  55  
HOU  N27  H5   SING  N  N  56  
HOU  O30  H54  SING  N  N  57  
#   #
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
HOU  InChI             InChI                 1.03   "InChI=1S/C24H24N4O2/c1-17-21(19-8-3-2-4-9-19)11-6-12-22(17)23-27-28-24(30-23)26-20-10-5-7-18(15-20)16-25-13-14-29/h2-12,15,25,29H,13-14,16H2,1H3,(H,26,28)"  
HOU  InChIKey          InChI                 1.03   YBHXMLDVPTWSAS-UHFFFAOYSA-N  
HOU  SMILES_CANONICAL  CACTVS                3.385  "Cc1c(cccc1c2oc(Nc3cccc(CNCCO)c3)nn2)c4ccccc4"  
HOU  SMILES            CACTVS                3.385  "Cc1c(cccc1c2oc(Nc3cccc(CNCCO)c3)nn2)c4ccccc4"  
HOU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1c2nnc(o2)Nc3cccc(c3)CNCCO)c4ccccc4"  
HOU  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1c2nnc(o2)Nc3cccc(c3)CNCCO)c4ccccc4"  
#
_pdbx_chem_comp_identifier.comp_id          HOU
_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       "2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HOU  "Create component"  2021-01-26  PDBJ  
HOU  "Initial release"   2022-01-26  RCSB  
##
