data_UZT
#

_chem_comp.id                                   UZT
_chem_comp.name                                 "(2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H31 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{S})-1-(4-azanylpiperidin-1-yl)carbonyl-~{N}-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-30
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       413.513
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UZT
_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       7O2A
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UZT  C4   C1   C  0  1  N  N  N  15.145  -6.225  17.113   6.112   0.093  -0.694  C4   UZT   1  
UZT  C5   C2   C  0  1  N  N  N  13.680  -6.031  16.719   5.205  -0.301   0.474  C5   UZT   2  
UZT  C7   C3   C  0  1  N  N  N  13.631  -3.744  15.815   2.834  -0.689   0.878  C7   UZT   3  
UZT  C10  C4   C  0  1  Y  N  N  12.423  -1.850  16.999   1.125  -0.465  -0.917  C10  UZT   4  
UZT  C13  C5   C  0  1  Y  N  N  13.350  -0.045  15.044  -0.892  -1.146   0.871  C13  UZT   5  
UZT  C17  C6   C  0  1  N  N  N  14.504   2.497  15.718  -2.747  -3.163   0.179  C17  UZT   6  
UZT  C20  C7   C  0  1  N  N  N  13.396   2.817  17.898  -2.622  -2.978  -2.308  C20  UZT   7  
UZT  C21  C8   C  0  1  N  N  N  10.821   1.983  16.327  -3.219   0.129  -1.214  C21  UZT   8  
UZT  C24  C9   C  0  1  N  N  N   9.979  -0.113  15.277  -1.571   1.482  -0.011  C24  UZT   9  
UZT  C26  C10  C  0  1  N  N  N   7.685   0.539  14.207  -2.431   3.764   0.530  C26  UZT  10  
UZT  C28  C11  C  0  1  N  N  N   8.461   1.500  16.320  -3.338   2.562  -1.463  C28  UZT  11  
UZT  C1   C12  C  0  1  N  N  N  16.831  -8.139  17.397   8.644   0.419  -1.265  C1   UZT  12  
UZT  C2   C13  C  0  1  N  N  N  15.424  -8.806  17.424   8.266   1.513  -0.264  C2   UZT  13  
UZT  C3   C14  C  0  1  N  N  N  15.702  -7.580  16.584   7.563   0.155  -0.214  C3   UZT  14  
UZT  N6   N1   N  0  1  N  N  N  13.219  -4.611  16.738   3.815  -0.360   0.015  N6   UZT  15  
UZT  O8   O1   O  0  1  N  N  N  14.287  -4.104  14.853   3.102  -0.937   2.038  O8   UZT  16  
UZT  C9   C15  C  0  1  Y  N  N  13.235  -2.306  15.953   1.434  -0.749   0.416  C9   UZT  17  
UZT  C14  C16  C  0  1  Y  N  N  13.691  -1.396  15.003   0.415  -1.091   1.310  C14  UZT  18  
UZT  C11  C17  C  0  1  Y  N  N  12.097  -0.474  17.043  -0.181  -0.529  -1.353  C11  UZT  19  
UZT  C12  C18  C  0  1  Y  N  N  12.527   0.436  15.990  -1.192  -0.882  -0.470  C12  UZT  20  
UZT  N15  N2   N  0  1  N  N  N  13.779   0.766  14.064  -1.935  -1.433   1.760  N15  UZT  21  
UZT  C16  C19  C  0  1  N  N  N  14.281   1.999  14.304  -2.869  -2.356   1.445  C16  UZT  22  
UZT  O30  O2   O  0  1  N  N  N  14.604   2.670  13.328  -3.813  -2.536   2.185  O30  UZT  23  
UZT  C18  C20  C  0  1  N  N  S  13.118   2.785  16.459  -3.124  -2.304  -1.030  C18  UZT  24  
UZT  N19  N3   N  0  1  N  N  N  12.113   1.715  16.168  -2.515  -0.979  -0.908  N19  UZT  25  
UZT  O22  O3   O  0  1  N  N  N  10.422   3.102  16.740  -4.298   0.031  -1.766  O22  UZT  26  
UZT  N23  N4   N  0  1  N  N  N   9.828   1.171  15.909  -2.728   1.346  -0.907  N23  UZT  27  
UZT  C25  C21  C  0  1  N  N  N   9.261   0.275  13.975  -1.938   2.443   1.124  C25  UZT  28  
UZT  N29  N5   N  0  1  N  N  N   7.033   1.211  13.049  -2.752   4.700   1.616  N29  UZT  29  
UZT  C27  C22  C  0  1  N  N  N   7.376   1.499  15.323  -3.684   3.511  -0.312  C27  UZT  30  
UZT  H1   H1   H  0  1  N  N  N  15.226  -6.209  18.210   6.023  -0.648  -1.488  H1   UZT  31  
UZT  H2   H2   H  0  1  N  N  N  15.741  -5.403  16.689   5.812   1.070  -1.073  H2   UZT  32  
UZT  H3   H3   H  0  1  N  N  N  13.056  -6.605  17.420   5.505  -1.278   0.854  H3   UZT  33  
UZT  H4   H4   H  0  1  N  N  N  13.543  -6.424  15.701   5.294   0.440   1.269  H4   UZT  34  
UZT  H5   H5   H  0  1  N  N  N  12.055  -2.531  17.752   1.910  -0.191  -1.606  H5   UZT  35  
UZT  H6   H6   H  0  1  N  N  N  15.060   1.734  16.283  -1.719  -3.510   0.069  H6   UZT  36  
UZT  H7   H7   H  0  1  N  N  N  15.091   3.427  15.682  -3.415  -4.022   0.234  H7   UZT  37  
UZT  H8   H8   H  0  1  N  N  N  12.464   3.014  18.448  -3.080  -3.963  -2.404  H8   UZT  38  
UZT  H9   H9   H  0  1  N  N  N  13.810   1.848  18.213  -2.890  -2.368  -3.170  H9   UZT  39  
UZT  H10  H10  H  0  1  N  N  N  14.123   3.614  18.113  -1.538  -3.085  -2.261  H10  UZT  40  
UZT  H11  H11  H  0  1  N  N  N   9.467  -0.920  15.822  -1.314   0.508   0.404  H11  UZT  41  
UZT  H12  H12  H  0  1  N  N  N  11.032  -0.389  15.118  -0.722   1.878  -0.568  H12  UZT  42  
UZT  H13  H13  H  0  1  N  N  N   7.198  -0.427  14.403  -1.652   4.193  -0.100  H13  UZT  43  
UZT  H14  H14  H  0  1  N  N  N   8.493   2.510  16.754  -2.633   3.048  -2.138  H14  UZT  44  
UZT  H15  H15  H  0  1  N  N  N   8.179   0.775  17.098  -4.244   2.299  -2.009  H15  UZT  45  
UZT  H16  H16  H  0  1  N  N  N  17.672  -8.644  16.900   8.321   0.549  -2.298  H16  UZT  46  
UZT  H17  H17  H  0  1  N  N  N  17.200  -7.593  18.278   9.607  -0.074  -1.132  H17  UZT  47  
UZT  H18  H18  H  0  1  N  N  N  14.792  -8.731  18.321   8.981   1.740   0.527  H18  UZT  48  
UZT  H19  H19  H  0  1  N  N  N  15.264  -9.783  16.943   7.695   2.362  -0.639  H19  UZT  49  
UZT  H20  H20  H  0  1  N  N  N  15.741  -7.707  15.492   7.815  -0.512   0.610  H20  UZT  50  
UZT  H21  H21  H  0  1  N  N  N  12.591  -4.306  17.455   3.601  -0.163  -0.910  H21  UZT  51  
UZT  H22  H22  H  0  1  N  N  N  14.331  -1.749  14.207   0.650  -1.311   2.341  H22  UZT  52  
UZT  H23  H23  H  0  1  N  N  N  11.519  -0.092  17.872  -0.418  -0.304  -2.382  H23  UZT  53  
UZT  H24  H24  H  0  1  N  N  N  13.725   0.446  13.118  -1.986  -0.967   2.609  H24  UZT  54  
UZT  H25  H25  H  0  1  N  N  N  12.736   3.760  16.122  -4.208  -2.201  -1.076  H25  UZT  55  
UZT  H26  H26  H  0  1  N  N  N   9.381  -0.541  13.247  -2.726   2.002   1.734  H26  UZT  56  
UZT  H27  H27  H  0  1  N  N  N   9.720   1.192  13.577  -1.059   2.628   1.742  H27  UZT  57  
UZT  H28  H28  H  0  1  N  N  N   6.062   1.349  13.246  -1.941   4.884   2.187  H28  UZT  58  
UZT  H29  H29  H  0  1  N  N  N   7.470   2.096  12.888  -3.140   5.557   1.252  H29  UZT  59  
UZT  H31  H31  H  0  1  N  N  N   7.265   2.512  14.908  -4.456   3.059   0.312  H31  UZT  60  
UZT  H32  H32  H  0  1  N  N  N   6.437   1.197  15.810  -4.049   4.455  -0.715  H32  UZT  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
UZT  N29  C26  SING  N  N   1  
UZT  O30  C16  DOUB  N  N   2  
UZT  C25  C26  SING  N  N   3  
UZT  C25  C24  SING  N  N   4  
UZT  N15  C16  SING  N  N   5  
UZT  N15  C13  SING  N  N   6  
UZT  C26  C27  SING  N  N   7  
UZT  C16  C17  SING  N  N   8  
UZT  O8   C7   DOUB  N  N   9  
UZT  C14  C13  DOUB  Y  N  10  
UZT  C14  C9   SING  Y  N  11  
UZT  C13  C12  SING  Y  N  12  
UZT  C24  N23  SING  N  N  13  
UZT  C27  C28  SING  N  N  14  
UZT  C17  C18  SING  N  N  15  
UZT  C7   C9   SING  N  N  16  
UZT  C7   N6   SING  N  N  17  
UZT  N23  C28  SING  N  N  18  
UZT  N23  C21  SING  N  N  19  
UZT  C9   C10  DOUB  Y  N  20  
UZT  C12  N19  SING  N  N  21  
UZT  C12  C11  DOUB  Y  N  22  
UZT  N19  C21  SING  N  N  23  
UZT  N19  C18  SING  N  N  24  
UZT  C21  O22  DOUB  N  N  25  
UZT  C18  C20  SING  N  N  26  
UZT  C3   C4   SING  N  N  27  
UZT  C3   C1   SING  N  N  28  
UZT  C3   C2   SING  N  N  29  
UZT  C5   N6   SING  N  N  30  
UZT  C5   C4   SING  N  N  31  
UZT  C10  C11  SING  Y  N  32  
UZT  C1   C2   SING  N  N  33  
UZT  C4   H1   SING  N  N  34  
UZT  C4   H2   SING  N  N  35  
UZT  C5   H3   SING  N  N  36  
UZT  C5   H4   SING  N  N  37  
UZT  C10  H5   SING  N  N  38  
UZT  C17  H6   SING  N  N  39  
UZT  C17  H7   SING  N  N  40  
UZT  C20  H8   SING  N  N  41  
UZT  C20  H9   SING  N  N  42  
UZT  C20  H10  SING  N  N  43  
UZT  C24  H11  SING  N  N  44  
UZT  C24  H12  SING  N  N  45  
UZT  C26  H13  SING  N  N  46  
UZT  C28  H14  SING  N  N  47  
UZT  C28  H15  SING  N  N  48  
UZT  C1   H16  SING  N  N  49  
UZT  C1   H17  SING  N  N  50  
UZT  C2   H18  SING  N  N  51  
UZT  C2   H19  SING  N  N  52  
UZT  C3   H20  SING  N  N  53  
UZT  N6   H21  SING  N  N  54  
UZT  C14  H22  SING  N  N  55  
UZT  C11  H23  SING  N  N  56  
UZT  N15  H24  SING  N  N  57  
UZT  C18  H25  SING  N  N  58  
UZT  C25  H26  SING  N  N  59  
UZT  C25  H27  SING  N  N  60  
UZT  N29  H28  SING  N  N  61  
UZT  N29  H29  SING  N  N  62  
UZT  C27  H31  SING  N  N  63  
UZT  C27  H32  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
UZT  InChI             InChI                 1.03   "InChI=1S/C22H31N5O3/c1-14-12-20(28)25-18-13-16(21(29)24-9-6-15-2-3-15)4-5-19(18)27(14)22(30)26-10-7-17(23)8-11-26/h4-5,13-15,17H,2-3,6-12,23H2,1H3,(H,24,29)(H,25,28)/t14-/m0/s1"  
UZT  InChIKey          InChI                 1.03   YEYZZZLQSMITHG-AWEZNQCLSA-N  
UZT  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC3)C(=O)NCCC4CC4"  
UZT  SMILES            CACTVS                3.385  "C[CH]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(N)CC3)C(=O)NCCC4CC4"  
UZT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(CC3)N)C(=O)NCCC4CC4"  
UZT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CC(=O)Nc2cc(ccc2N1C(=O)N3CCC(CC3)N)C(=O)NCCC4CC4"  
#
_pdbx_chem_comp_identifier.comp_id          UZT
_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~{S})-1-(4-azanylpiperidin-1-yl)carbonyl-~{N}-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UZT
_pdbx_chem_comp_synonyms.name        "(2~{S})-1-(4-azanylpiperidin-1-yl)carbonyl-~{N}-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UZT  "Create component"  2021-03-30  PDBE  
UZT  "Initial release"   2021-07-07  RCSB  
##
