data_O5E
#

_chem_comp.id                                   O5E
_chem_comp.name                                 "(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H14 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-22
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       294.311
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O5E
_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       6EFJ
_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
O5E  C02  C1   C  0  1  N  N  N  49.296  11.783  46.890   1.065   0.630   0.019  C02  O5E   1  
O5E  C04  C2   C  0  1  Y  N  N  47.109  10.660  46.053   3.397   0.491  -0.379  C04  O5E   2  
O5E  C09  C3   C  0  1  N  N  R  49.926  13.171  47.061  -0.344   0.186  -0.276  C09  O5E   3  
O5E  C11  C4   C  0  1  Y  N  N  49.762  14.226  44.766  -2.602   1.107   0.166  C11  O5E   4  
O5E  C12  C5   C  0  1  Y  N  N  49.855  13.158  43.891  -3.489   1.813   0.969  C12  O5E   5  
O5E  C13  C6   C  0  1  Y  N  N  50.380  13.321  42.620  -4.798   1.986   0.563  C13  O5E   6  
O5E  C14  C7   C  0  1  Y  N  N  50.801  14.567  42.201  -5.226   1.458  -0.641  C14  O5E   7  
O5E  C15  C8   C  0  1  Y  N  N  50.704  15.640  43.072  -4.346   0.756  -1.443  C15  O5E   8  
O5E  C16  C9   C  0  1  Y  N  N  50.194  15.477  44.351  -3.034   0.584  -1.046  C16  O5E   9  
O5E  C17  C10  C  0  1  Y  N  N  51.421  13.285  46.753  -0.476  -1.289   0.005  C17  O5E  10  
O5E  C18  C11  C  0  1  Y  N  N  52.092  12.340  45.997  -0.651  -1.732   1.302  C18  O5E  11  
O5E  C19  C12  C  0  1  Y  N  N  53.438  12.482  45.706  -0.771  -3.085   1.560  C19  O5E  12  
O5E  C20  C13  C  0  1  Y  N  N  54.127  13.580  46.180  -0.717  -3.994   0.520  C20  O5E  13  
O5E  C21  C14  C  0  1  Y  N  N  53.466  14.536  46.937  -0.544  -3.550  -0.778  C21  O5E  14  
O5E  C22  C15  C  0  1  Y  N  N  52.114  14.394  47.217  -0.428  -2.197  -1.036  C22  O5E  15  
O5E  N03  N1   N  0  1  N  N  N  47.961  11.801  46.316   2.099   0.082  -0.651  N03  O5E  16  
O5E  N05  N2   N  0  1  Y  N  N  45.929  10.756  45.476   3.774   1.419   0.530  N05  O5E  17  
O5E  N06  N3   N  0  1  Y  N  N  45.384   9.513  45.393   5.175   1.481   0.437  N06  O5E  18  
O5E  N07  N4   N  0  1  Y  N  N  46.272   8.649  45.956   5.526   0.635  -0.470  N07  O5E  19  
O5E  N08  N5   N  0  1  Y  N  N  47.344   9.393  46.353   4.492   0.044  -0.952  N08  O5E  20  
O5E  N10  N6   N  0  1  N  N  N  49.227  14.032  46.113  -1.278   0.930   0.573  N10  O5E  21  
O5E  O01  O1   O  0  1  N  N  N  49.837  10.766  47.203   1.270   1.483   0.856  O01  O5E  22  
O5E  H1   H1   H  0  1  N  N  N  49.745  13.520  48.088  -0.574   0.378  -1.324  H1   O5E  23  
O5E  H2   H2   H  0  1  N  N  N  49.513  12.183  44.204  -3.156   2.225   1.910  H2   O5E  24  
O5E  H3   H3   H  0  1  N  N  N  50.460  12.473  41.956  -5.488   2.534   1.188  H3   O5E  25  
O5E  H4   H4   H  0  1  N  N  N  51.201  14.704  41.207  -6.250   1.595  -0.956  H4   O5E  26  
O5E  H5   H5   H  0  1  N  N  N  51.030  16.618  42.750  -4.683   0.345  -2.383  H5   O5E  27  
O5E  H6   H6   H  0  1  N  N  N  50.133  16.321  45.022  -2.347   0.035  -1.674  H6   O5E  28  
O5E  H7   H7   H  0  1  N  N  N  51.557  11.478  45.628  -0.693  -1.022   2.115  H7   O5E  29  
O5E  H8   H8   H  0  1  N  N  N  53.946  11.737  45.111  -0.907  -3.432   2.573  H8   O5E  30  
O5E  H9   H9   H  0  1  N  N  N  55.179  13.695  45.962  -0.811  -5.051   0.721  H9   O5E  31  
O5E  H10  H10  H  0  1  N  N  N  54.005  15.394  47.310  -0.501  -4.261  -1.590  H10  O5E  32  
O5E  H11  H11  H  0  1  N  N  N  51.601  15.147  47.796  -0.296  -1.850  -2.050  H11  O5E  33  
O5E  H12  H12  H  0  1  N  N  N  47.591  12.699  46.077   1.935  -0.598  -1.323  H12  O5E  34  
O5E  H13  H13  H  0  1  N  N  N  45.505  11.602  45.153   3.199   1.932   1.120  H13  O5E  35  
O5E  H14  H14  H  0  1  N  N  N  49.170  14.937  46.534  -0.977   1.300   1.417  H14  O5E  36  
#   #
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
O5E  C14  C13  DOUB  Y  N   1  
O5E  C14  C15  SING  Y  N   2  
O5E  C13  C12  SING  Y  N   3  
O5E  C15  C16  DOUB  Y  N   4  
O5E  C12  C11  DOUB  Y  N   5  
O5E  C16  C11  SING  Y  N   6  
O5E  C11  N10  SING  N  N   7  
O5E  N06  N05  SING  Y  N   8  
O5E  N06  N07  DOUB  Y  N   9  
O5E  N05  C04  SING  Y  N  10  
O5E  C19  C18  DOUB  Y  N  11  
O5E  C19  C20  SING  Y  N  12  
O5E  N07  N08  SING  Y  N  13  
O5E  C18  C17  SING  Y  N  14  
O5E  C04  N03  SING  N  N  15  
O5E  C04  N08  DOUB  Y  N  16  
O5E  N10  C09  SING  N  N  17  
O5E  C20  C21  DOUB  Y  N  18  
O5E  N03  C02  SING  N  N  19  
O5E  C17  C09  SING  N  N  20  
O5E  C17  C22  DOUB  Y  N  21  
O5E  C02  C09  SING  N  N  22  
O5E  C02  O01  DOUB  N  N  23  
O5E  C21  C22  SING  Y  N  24  
O5E  C09  H1   SING  N  N  25  
O5E  C12  H2   SING  N  N  26  
O5E  C13  H3   SING  N  N  27  
O5E  C14  H4   SING  N  N  28  
O5E  C15  H5   SING  N  N  29  
O5E  C16  H6   SING  N  N  30  
O5E  C18  H7   SING  N  N  31  
O5E  C19  H8   SING  N  N  32  
O5E  C20  H9   SING  N  N  33  
O5E  C21  H10  SING  N  N  34  
O5E  C22  H11  SING  N  N  35  
O5E  N03  H12  SING  N  N  36  
O5E  N05  H13  SING  N  N  37  
O5E  N10  H14  SING  N  N  38  
#   #
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
O5E  SMILES            ACDLabs               12.01  "C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3"  
O5E  InChI             InChI                 1.03   "InChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1"  
O5E  InChIKey          InChI                 1.03   PLRZYAQVTMJESZ-CYBMUJFWSA-N  
O5E  SMILES_CANONICAL  CACTVS                3.385  "O=C(Nc1[nH]nnn1)[C@H](Nc2ccccc2)c3ccccc3"  
O5E  SMILES            CACTVS                3.385  "O=C(Nc1[nH]nnn1)[CH](Nc2ccccc2)c3ccccc3"  
O5E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3"  
O5E  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C(C(=O)Nc2[nH]nnn2)Nc3ccccc3"  
#   #
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
O5E  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide"  
O5E  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R})-2-phenyl-2-phenylazanyl-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O5E  "Create component"  2018-08-22  RCSB  
O5E  "Initial release"   2019-04-17  RCSB  
##
