data_H6U
#

_chem_comp.id                                   H6U
_chem_comp.name                                 "2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H24 N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-20
_chem_comp.pdbx_modified_date                   2021-07-30
_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                       396.506
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H6U
_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       7DH5
_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
H6U  C02  C1   C  0  1  Y  N  N   97.528  92.831  -49.818  -7.473  -1.787   0.177  C02  H6U   1  
H6U  C04  C2   C  0  1  Y  N  N   98.858  90.924  -50.121  -6.657   0.096  -0.698  C04  H6U   2  
H6U  C05  C3   C  0  1  N  N  N   99.969  90.040  -50.667  -5.625   0.910  -1.436  C05  H6U   3  
H6U  C06  C4   C  0  1  N  N  N   99.945  89.868  -52.201  -4.282   0.738  -0.775  C06  H6U   4  
H6U  C09  C5   C  0  1  Y  N  N   99.412  90.875  -54.503  -1.976   1.294  -0.598  C09  H6U   5  
H6U  C10  C6   C  0  1  Y  N  N  100.366  91.520  -55.281  -1.615   0.121   0.051  C10  H6U   6  
H6U  C11  C7   C  0  1  Y  N  N  100.303  91.438  -56.668  -0.403   0.043   0.710  C11  H6U   7  
H6U  C12  C8   C  0  1  Y  N  N   99.296  90.713  -57.274   0.449   1.132   0.725  C12  H6U   8  
H6U  C13  C9   C  0  1  N  N  N   99.224  90.618  -58.801   1.770   1.043   1.445  C13  H6U   9  
H6U  C14  C10  C  0  1  N  N  N   98.751  91.925  -59.416   2.844   0.538   0.480  C14  H6U  10  
H6U  C16  C11  C  0  1  N  N  N   97.367  92.973  -60.993   5.189  -0.032   0.284  C16  H6U  11  
H6U  C17  C12  C  0  1  N  N  R   96.715  92.869  -62.356   6.512  -0.108   1.049  C17  H6U  12  
H6U  C19  C13  C  0  1  Y  N  N   95.996  94.184  -62.673   7.597  -0.603   0.128  C19  H6U  13  
H6U  C20  C14  C  0  1  Y  N  N   95.439  94.934  -61.657   7.918  -1.948   0.097  C20  H6U  14  
H6U  C21  C15  C  0  1  Y  N  N   94.786  96.131  -61.954   8.913  -2.402  -0.747  C21  H6U  15  
H6U  C22  C16  C  0  1  Y  N  N   94.699  96.562  -63.263   9.589  -1.512  -1.561  C22  H6U  16  
H6U  C23  C17  C  0  1  Y  N  N   95.258  95.809  -64.277   9.269  -0.167  -1.530  C23  H6U  17  
H6U  C24  C18  C  0  1  Y  N  N   95.911  94.616  -63.982   8.269   0.286  -0.690  C24  H6U  18  
H6U  C25  C19  C  0  1  Y  N  N   98.343  90.069  -56.498   0.092   2.301   0.079  C25  H6U  19  
H6U  C26  C20  C  0  1  Y  N  N   98.403  90.153  -55.109  -1.115   2.384  -0.587  C26  H6U  20  
H6U  C27  C21  C  0  1  Y  N  N   97.925  90.525  -49.139  -7.779   0.626  -0.209  C27  H6U  21  
H6U  N01  N1   N  0  1  N  N  N   97.013  94.165  -49.967  -7.501  -3.135   0.499  N01  H6U  22  
H6U  N03  N2   N  0  1  Y  N  N   98.606  92.310  -50.510  -6.517  -1.198  -0.472  N03  H6U  23  
H6U  N08  N3   N  0  1  N  N  N   99.464  90.969  -53.037  -3.202   1.377  -1.267  N08  H6U  24  
H6U  N15  N4   N  0  1  N  N  N   97.901  91.688  -60.552   4.132   0.451   1.182  N15  H6U  25  
H6U  O07  O1   O  0  1  N  N  N  100.316  88.854  -52.691  -4.173   0.024   0.199  O07  H6U  26  
H6U  O18  O2   O  0  1  N  N  N   97.683  92.660  -63.334   6.857   1.190   1.536  O18  H6U  27  
H6U  S28  S1   S  0  1  Y  N  N   96.927  91.718  -48.812  -8.696  -0.660   0.571  S28  H6U  28  
H6U  H1   H1   H  0  1  N  N  N   99.876  89.045  -50.207  -5.568   0.572  -2.470  H1   H6U  29  
H6U  H2   H2   H  0  1  N  N  N  100.934  90.486  -50.385  -5.909   1.962  -1.413  H2   H6U  30  
H6U  H3   H3   H  0  1  N  N  N  101.156  92.085  -54.809  -2.280  -0.729   0.041  H3   H6U  31  
H6U  H4   H4   H  0  1  N  N  N  101.043  91.942  -57.272  -0.122  -0.869   1.215  H4   H6U  32  
H6U  H5   H5   H  0  1  N  N  N   98.522  89.818  -59.077   2.049   2.029   1.815  H5   H6U  33  
H6U  H6   H6   H  0  1  N  N  N  100.224  90.379  -59.192   1.681   0.352   2.283  H6   H6U  34  
H6U  H7   H7   H  0  1  N  N  N   99.627  92.507  -59.738   2.565  -0.449   0.109  H7   H6U  35  
H6U  H8   H8   H  0  1  N  N  N   98.190  92.495  -58.661   2.933   1.229  -0.359  H8   H6U  36  
H6U  H9   H9   H  0  1  N  N  N   98.189  93.702  -61.046   5.295   0.655  -0.556  H9   H6U  37  
H6U  H10  H10  H  0  1  N  N  N   96.618  93.317  -60.265   4.927  -1.022  -0.088  H10  H6U  38  
H6U  H11  H11  H  0  1  N  N  N   95.980  92.051  -62.346   6.407  -0.795   1.889  H11  H6U  39  
H6U  H12  H12  H  0  1  N  N  N   95.508  94.595  -60.634   7.390  -2.643   0.733  H12  H6U  40  
H6U  H13  H13  H  0  1  N  N  N   94.349  96.720  -61.161   9.164  -3.452  -0.771  H13  H6U  41  
H6U  H14  H14  H  0  1  N  N  N   94.194  97.488  -63.494  10.367  -1.867  -2.220  H14  H6U  42  
H6U  H15  H15  H  0  1  N  N  N   95.188  96.147  -65.301   9.793   0.527  -2.169  H15  H6U  43  
H6U  H16  H16  H  0  1  N  N  N   96.350  94.029  -64.775   8.018   1.336  -0.666  H16  H6U  44  
H6U  H17  H17  H  0  1  N  N  N   97.555  89.502  -56.971   0.760   3.150   0.092  H17  H6U  45  
H6U  H18  H18  H  0  1  N  N  N   97.660  89.653  -54.506  -1.393   3.298  -1.091  H18  H6U  46  
H6U  H19  H19  H  0  1  N  N  N   97.894  89.549  -48.677  -8.073   1.662  -0.280  H19  H6U  47  
H6U  H20  H20  H  0  1  N  N  N   97.555  94.658  -50.648  -8.257  -3.501   0.985  H20  H6U  48  
H6U  H21  H21  H  0  1  N  N  N   96.060  94.123  -50.266  -6.766  -3.711   0.238  H21  H6U  49  
H6U  H22  H22  H  0  1  N  N  N   99.161  91.814  -52.596  -3.275   1.894  -2.084  H22  H6U  50  
H6U  H23  H23  H  0  1  N  N  N   97.151  91.080  -60.293   4.058  -0.133   2.001  H23  H6U  51  
H6U  H25  H25  H  0  1  N  N  N   98.143  91.848  -63.157   6.967   1.854   0.842  H25  H6U  52  
#   #
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
H6U  C23  C24  DOUB  Y  N   1  
H6U  C23  C22  SING  Y  N   2  
H6U  C24  C19  SING  Y  N   3  
H6U  O18  C17  SING  N  N   4  
H6U  C22  C21  DOUB  Y  N   5  
H6U  C19  C17  SING  N  N   6  
H6U  C19  C20  DOUB  Y  N   7  
H6U  C17  C16  SING  N  N   8  
H6U  C21  C20  SING  Y  N   9  
H6U  C16  N15  SING  N  N  10  
H6U  N15  C14  SING  N  N  11  
H6U  C14  C13  SING  N  N  12  
H6U  C13  C12  SING  N  N  13  
H6U  C12  C11  DOUB  Y  N  14  
H6U  C12  C25  SING  Y  N  15  
H6U  C11  C10  SING  Y  N  16  
H6U  C25  C26  DOUB  Y  N  17  
H6U  C10  C09  DOUB  Y  N  18  
H6U  C26  C09  SING  Y  N  19  
H6U  C09  N08  SING  N  N  20  
H6U  N08  C06  SING  N  N  21  
H6U  O07  C06  DOUB  N  N  22  
H6U  C06  C05  SING  N  N  23  
H6U  C05  C04  SING  N  N  24  
H6U  N03  C04  SING  Y  N  25  
H6U  N03  C02  DOUB  Y  N  26  
H6U  C04  C27  DOUB  Y  N  27  
H6U  N01  C02  SING  N  N  28  
H6U  C02  S28  SING  Y  N  29  
H6U  C27  S28  SING  Y  N  30  
H6U  C05  H1   SING  N  N  31  
H6U  C05  H2   SING  N  N  32  
H6U  C10  H3   SING  N  N  33  
H6U  C11  H4   SING  N  N  34  
H6U  C13  H5   SING  N  N  35  
H6U  C13  H6   SING  N  N  36  
H6U  C14  H7   SING  N  N  37  
H6U  C14  H8   SING  N  N  38  
H6U  C16  H9   SING  N  N  39  
H6U  C16  H10  SING  N  N  40  
H6U  C17  H11  SING  N  N  41  
H6U  C20  H12  SING  N  N  42  
H6U  C21  H13  SING  N  N  43  
H6U  C22  H14  SING  N  N  44  
H6U  C23  H15  SING  N  N  45  
H6U  C24  H16  SING  N  N  46  
H6U  C25  H17  SING  N  N  47  
H6U  C26  H18  SING  N  N  48  
H6U  C27  H19  SING  N  N  49  
H6U  N01  H20  SING  N  N  50  
H6U  N01  H21  SING  N  N  51  
H6U  N08  H22  SING  N  N  52  
H6U  N15  H23  SING  N  N  53  
H6U  O18  H25  SING  N  N  54  
#   #
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
H6U  InChI             InChI                 1.03   "InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1"  
H6U  InChIKey          InChI                 1.03   PBAPPPCECJKMCM-IBGZPJMESA-N  
H6U  SMILES_CANONICAL  CACTVS                3.385  "Nc1scc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)n1"  
H6U  SMILES            CACTVS                3.385  "Nc1scc(CC(=O)Nc2ccc(CCNC[CH](O)c3ccccc3)cc2)n1"  
H6U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)[C@H](CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O"  
H6U  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O"  
#
_pdbx_chem_comp_identifier.comp_id          H6U
_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-(2-azanyl-1,3-thiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]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
H6U  "Create component"  2020-11-20  PDBJ  
H6U  "Initial release"   2021-08-04  RCSB  
##
