data_T9A
#

_chem_comp.id                                   T9A
_chem_comp.name                                 "(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H21 Br N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-17
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       469.394
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9A
_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       6W6D
_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
T9A  C4   C1   C   0  1  Y  N  N  23.371  41.527   2.314  -3.181  -0.916   0.280  C4   T9A   1  
T9A  C5   C2   C   0  1  Y  N  N  24.150  41.868   3.416  -4.061  -1.903   0.684  C5   T9A   2  
T9A  C6   C3   C   0  1  N  N  N  25.565  41.384   3.538  -5.542  -1.627   0.714  C6   T9A   3  
T9A  N1   N1   N   0  1  N  N  N  22.179  43.919  -0.106  -2.846   2.204  -0.469  N1   T9A   4  
T9A  C7   C4   C   0  1  Y  N  N  23.576  42.640   4.412  -3.581  -3.144   1.059  C7   T9A   5  
T9A  C8   C5   C   0  1  Y  N  N  22.265  43.081   4.333  -2.222  -3.397   1.032  C8   T9A   6  
T9A  C9   C6   C   0  1  N  N  N  21.714  44.036   5.357  -1.700  -4.750   1.442  C9   T9A   7  
T9A  C10  C7   C   0  1  Y  N  N  21.503  42.695   3.234  -1.343  -2.410   0.628  C10  T9A   8  
T9A  C11  C8   C   0  1  Y  N  N  22.013  41.478  -0.219  -1.015   1.078   0.725  C11  T9A   9  
T9A  C12  C9   C   0  1  Y  N  N  22.260  40.308  -0.927  -0.149   1.111   1.816  C12  T9A  10  
T9A  C13  C10  C   0  1  Y  N  N  22.952  40.304  -2.125  -0.192   2.136   2.734  C13  T9A  11  
T9A  C14  C11  C   0  1  N  N  N  23.139  39.024  -2.901   0.755   2.147   3.907  C14  T9A  12  
T9A  C15  C12  C   0  1  Y  N  N  23.420  41.519  -2.611  -1.113   3.155   2.572  C15  T9A  13  
T9A  O1   O1   O   0  1  N  N  N  17.694  41.688   0.588  -0.199   0.652  -3.566  O1   T9A  14  
T9A  C18  C13  C   0  1  N  N  N  18.738  41.338   1.124  -0.043   0.300  -2.411  C18  T9A  15  
T9A  C19  C14  C   0  1  Y  N  N  18.750  40.108   1.945   1.299  -0.017  -1.917  C19  T9A  16  
T9A  S    S1   S   0  1  Y  N  N  17.441  39.014   1.660   1.926   0.399  -0.328  S    T9A  17  
T9A  C22  C15  C   0  1  Y  N  N  17.827  38.130   3.098   3.428  -0.332  -0.677  C22  T9A  18  
T9A  BR   BR1  BR  0  0  N  N  N  16.746  36.679   3.613   4.889  -0.404   0.521  BR   T9A  19  
T9A  C21  C16  C   0  1  Y  N  N  18.895  38.622   3.768   3.433  -0.848  -1.913  C21  T9A  20  
T9A  C20  C17  C   0  1  Y  N  N  19.439  39.756   3.126   2.263  -0.690  -2.616  C20  T9A  21  
T9A  N    N2   N   0  1  N  N  N  19.863  42.038   0.959  -1.105   0.203  -1.586  N    T9A  22  
T9A  C1   C18  C   0  1  N  N  N  19.794  43.364   0.324  -2.436   0.388  -2.137  C1   T9A  23  
T9A  C2   C19  C   0  1  N  N  R  21.188  41.414   1.052  -0.865  -0.094  -0.194  C2   T9A  24  
T9A  C17  C20  C   0  1  Y  N  N  22.467  42.692  -0.747  -1.934   2.092   0.553  C17  T9A  25  
T9A  C16  C21  C   0  1  Y  N  N  23.173  42.708  -1.941  -1.969   3.132   1.498  C16  T9A  26  
T9A  C    C22  C   0  1  N  N  N  21.023  44.246   0.511  -3.025   1.670  -1.643  C    T9A  27  
T9A  O    O2   O   0  1  N  N  N  20.930  45.270   1.187  -3.742   2.273  -2.412  O    T9A  28  
T9A  C3   C23  C   0  1  Y  N  N  22.041  41.916   2.213  -1.823  -1.171   0.246  C3   T9A  29  
T9A  H1   H1   H   0  1  N  N  N  23.811  40.946   1.518  -3.556   0.054  -0.014  H1   T9A  30  
T9A  H2   H2   H   0  1  N  N  N  26.245  42.119   3.083  -5.979  -1.886  -0.250  H2   T9A  31  
T9A  H3   H3   H   0  1  N  N  N  25.819  41.259   4.601  -6.007  -2.225   1.497  H3   T9A  32  
T9A  H4   H4   H   0  1  N  N  N  25.668  40.419   3.020  -5.710  -0.569   0.917  H4   T9A  33  
T9A  H5   H5   H   0  1  N  N  N  22.901  44.611  -0.110  -3.542   2.846  -0.259  H5   T9A  34  
T9A  H6   H6   H   0  1  N  N  N  24.168  42.906   5.276  -4.268  -3.915   1.375  H6   T9A  35  
T9A  H7   H7   H   0  1  N  N  N  21.238  43.468   6.170  -1.654  -5.401   0.570  H7   T9A  36  
T9A  H8   H8   H   0  1  N  N  N  22.532  44.647   5.766  -0.702  -4.640   1.867  H8   T9A  37  
T9A  H9   H9   H   0  1  N  N  N  20.969  44.692   4.883  -2.365  -5.186   2.187  H9   T9A  38  
T9A  H10  H10  H   0  1  N  N  N  20.471  43.007   3.172  -0.282  -2.608   0.607  H10  T9A  39  
T9A  H11  H11  H   0  1  N  N  N  21.900  39.371  -0.529   0.570   0.315   1.944  H11  T9A  40  
T9A  H12  H12  H   0  1  N  N  N  24.080  38.543  -2.595   1.667   2.678   3.632  H12  T9A  41  
T9A  H13  H13  H   0  1  N  N  N  22.297  38.346  -2.698   0.283   2.649   4.751  H13  T9A  42  
T9A  H14  H14  H   0  1  N  N  N  23.176  39.250  -3.977   1.001   1.122   4.185  H14  T9A  43  
T9A  H15  H15  H   0  1  N  N  N  23.988  41.538  -3.529  -1.158   3.964   3.286  H15  T9A  44  
T9A  H16  H16  H   0  1  N  N  N  19.284  38.199   4.682   4.293  -1.355  -2.326  H16  T9A  45  
T9A  H17  H17  H   0  1  N  N  N  20.295  40.299   3.500   2.119  -1.058  -3.621  H17  T9A  46  
T9A  H18  H18  H   0  1  N  N  N  18.928  43.896   0.744  -2.376   0.415  -3.226  H18  T9A  47  
T9A  H19  H19  H   0  1  N  N  N  19.645  43.215  -0.756  -3.072  -0.443  -1.833  H19  T9A  48  
T9A  H20  H20  H   0  1  N  N  N  21.016  40.345   1.246   0.150  -0.481  -0.097  H20  T9A  49  
T9A  H21  H21  H   0  1  N  N  N  23.529  43.643  -2.347  -2.686   3.932   1.377  H21  T9A  50  
#   #
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
T9A  C14  C13  SING  N  N   1  
T9A  C15  C13  DOUB  Y  N   2  
T9A  C15  C16  SING  Y  N   3  
T9A  C13  C12  SING  Y  N   4  
T9A  C16  C17  DOUB  Y  N   5  
T9A  C12  C11  DOUB  Y  N   6  
T9A  C17  C11  SING  Y  N   7  
T9A  C17  N1   SING  N  N   8  
T9A  C11  C2   SING  N  N   9  
T9A  N1   C    SING  N  N  10  
T9A  C1   C    SING  N  N  11  
T9A  C1   N    SING  N  N  12  
T9A  C    O    DOUB  N  N  13  
T9A  O1   C18  DOUB  N  N  14  
T9A  N    C2   SING  N  N  15  
T9A  N    C18  SING  N  N  16  
T9A  C2   C3   SING  N  N  17  
T9A  C18  C19  SING  N  N  18  
T9A  S    C19  SING  Y  N  19  
T9A  S    C22  SING  Y  N  20  
T9A  C19  C20  DOUB  Y  N  21  
T9A  C3   C4   DOUB  Y  N  22  
T9A  C3   C10  SING  Y  N  23  
T9A  C4   C5   SING  Y  N  24  
T9A  C22  BR   SING  N  N  25  
T9A  C22  C21  DOUB  Y  N  26  
T9A  C20  C21  SING  Y  N  27  
T9A  C10  C8   DOUB  Y  N  28  
T9A  C5   C6   SING  N  N  29  
T9A  C5   C7   DOUB  Y  N  30  
T9A  C8   C7   SING  Y  N  31  
T9A  C8   C9   SING  N  N  32  
T9A  C4   H1   SING  N  N  33  
T9A  C6   H2   SING  N  N  34  
T9A  C6   H3   SING  N  N  35  
T9A  C6   H4   SING  N  N  36  
T9A  N1   H5   SING  N  N  37  
T9A  C7   H6   SING  N  N  38  
T9A  C9   H7   SING  N  N  39  
T9A  C9   H8   SING  N  N  40  
T9A  C9   H9   SING  N  N  41  
T9A  C10  H10  SING  N  N  42  
T9A  C12  H11  SING  N  N  43  
T9A  C14  H12  SING  N  N  44  
T9A  C14  H13  SING  N  N  45  
T9A  C14  H14  SING  N  N  46  
T9A  C15  H15  SING  N  N  47  
T9A  C21  H16  SING  N  N  48  
T9A  C20  H17  SING  N  N  49  
T9A  C1   H18  SING  N  N  50  
T9A  C1   H19  SING  N  N  51  
T9A  C2   H20  SING  N  N  52  
T9A  C16  H21  SING  N  N  53  
#   #
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
T9A  SMILES            ACDLabs               12.01  "c1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2ccc(s2)Br)=O"  
T9A  InChI             InChI                 1.03   "InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m1/s1"  
T9A  InChIKey          InChI                 1.03   NIPTUMFVYBXSMZ-JOCHJYFZSA-N  
T9A  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc2NC(=O)CN([C@H](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4"  
T9A  SMILES            CACTVS                3.385  "Cc1ccc2NC(=O)CN([CH](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4"  
T9A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C"  
T9A  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C"  
#   #
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
T9A  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one"  
T9A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(5~{R})-4-(5-bromanylthiophen-2-yl)carbonyl-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1~{H}-1,4-benzodiazepin-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9A  "Create component"  2020-03-17  RCSB  
T9A  "Initial release"   2020-04-29  RCSB  
##
