data_RW7
#

_chem_comp.id                                   RW7
_chem_comp.name                                 "(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H18 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-27
_chem_comp.pdbx_modified_date                   2020-07-03
_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                       246.305
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RW7
_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       5R4Q
_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
RW7  N1   N1   N  0  1  N  N  N  41.278  -21.835  -30.031   0.106  -0.450   1.705  N1   RW7   1  
RW7  C4   C1   C  0  1  Y  N  N  39.374  -18.100  -30.213   3.536   0.046  -0.610  C4   RW7   2  
RW7  C5   C2   C  0  1  Y  N  N  40.713  -18.181  -29.885   3.440  -0.974   0.323  C5   RW7   3  
RW7  C6   C3   C  0  1  Y  N  N  41.339  -19.407  -29.822   2.295  -1.119   1.074  C6   RW7   4  
RW7  C7   C4   C  0  1  Y  N  N  40.630  -20.580  -30.092   1.218  -0.244   0.908  C7   RW7   5  
RW7  C8   C5   C  0  1  N  N  N  37.743  -22.822  -32.766  -2.062   2.463  -0.598  C8   RW7   6  
RW7  C10  C6   C  0  1  N  N  N  39.763  -24.489  -31.988  -3.043  -0.028  -0.271  C10  RW7   7  
RW7  C13  C7   C  0  1  N  N  N  41.695  -21.712  -35.202  -0.641  -3.266  -1.848  C13  RW7   8  
RW7  C1   C8   C  0  1  N  N  N  38.416  -21.701  -30.728   0.227   1.738  -0.285  C1   RW7   9  
RW7  C11  C9   C  0  1  N  N  N  40.803  -23.028  -33.234  -0.848  -0.893  -1.095  C11  RW7  10  
RW7  C12  C10  C  0  1  N  N  N  40.794  -21.715  -33.991  -1.319  -2.327  -0.848  C12  RW7  11  
RW7  C14  C11  C  0  1  N  N  N  40.888  -23.036  -30.526  -1.160  -0.361   1.306  C14  RW7  12  
RW7  C2   C12  C  0  1  Y  N  N  39.261  -20.501  -30.426   1.309   0.779  -0.034  C2   RW7  13  
RW7  C3   C13  C  0  1  Y  N  N  38.661  -19.251  -30.474   2.485   0.915  -0.790  C3   RW7  14  
RW7  C9   C14  C  0  1  N  N  S  40.111  -22.999  -31.860  -1.525   0.046  -0.095  C9   RW7  15  
RW7  N2   N2   N  0  1  N  N  N  38.751  -22.476  -31.769  -1.072   1.418  -0.322  N2   RW7  16  
RW7  O1   O1   O  0  1  N  N  N  37.424  -21.919  -30.042   0.531   2.900  -0.472  O1   RW7  17  
RW7  O2   O2   O  0  1  N  N  N  41.134  -24.091  -29.969  -2.045  -0.617   2.095  O2   RW7  18  
RW7  H1   H1   H  0  1  N  N  N  42.155  -21.838  -29.551   0.262  -0.683   2.634  H1   RW7  19  
RW7  H2   H2   H  0  1  N  N  N  38.887  -17.138  -30.265   4.436   0.159  -1.195  H2   RW7  20  
RW7  H3   H3   H  0  1  N  N  N  41.272  -17.280  -29.677   4.265  -1.657   0.461  H3   RW7  21  
RW7  H4   H4   H  0  1  N  N  N  42.386  -19.461  -29.562   2.229  -1.916   1.799  H4   RW7  22  
RW7  H5   H5   H  0  1  N  N  N  36.793  -22.327  -32.515  -2.385   2.914   0.340  H5   RW7  23  
RW7  H6   H6   H  0  1  N  N  N  38.079  -22.487  -33.759  -1.616   3.227  -1.234  H6   RW7  24  
RW7  H7   H7   H  0  1  N  N  N  37.597  -23.912  -32.777  -2.921   2.024  -1.105  H7   RW7  25  
RW7  H8   H8   H  0  1  N  N  N  39.216  -24.817  -31.092  -3.380  -1.049  -0.094  H8   RW7  26  
RW7  H9   H9   H  0  1  N  N  N  39.135  -24.644  -32.878  -3.525   0.641   0.443  H9   RW7  27  
RW7  H10  H10  H  0  1  N  N  N  40.689  -25.075  -32.086  -3.307   0.272  -1.285  H10  RW7  28  
RW7  H11  H11  H  0  1  N  N  N  41.638  -20.733  -35.699  -0.977  -4.288  -1.672  H11  RW7  29  
RW7  H12  H12  H  0  1  N  N  N  42.732  -21.904  -34.888  -0.903  -2.967  -2.863  H12  RW7  30  
RW7  H13  H13  H  0  1  N  N  N  41.372  -22.497  -35.901   0.440  -3.212  -1.722  H13  RW7  31  
RW7  H14  H14  H  0  1  N  N  N  40.296  -23.782  -33.854   0.234  -0.839  -0.968  H14  RW7  32  
RW7  H15  H15  H  0  1  N  N  N  41.851  -23.325  -33.081  -1.110  -0.594  -2.109  H15  RW7  33  
RW7  H16  H16  H  0  1  N  N  N  41.125  -20.918  -33.309  -2.400  -2.381  -0.975  H16  RW7  34  
RW7  H17  H17  H  0  1  N  N  N  39.765  -21.511  -34.322  -1.056  -2.626   0.167  H17  RW7  35  
RW7  H18  H18  H  0  1  N  N  N  37.612  -19.178  -30.721   2.565   1.707  -1.519  H18  RW7  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
RW7  C13  C12  SING  N  N   1  
RW7  C12  C11  SING  N  N   2  
RW7  C11  C9   SING  N  N   3  
RW7  C8   N2   SING  N  N   4  
RW7  C10  C9   SING  N  N   5  
RW7  C9   N2   SING  N  N   6  
RW7  C9   C14  SING  N  N   7  
RW7  N2   C1   SING  N  N   8  
RW7  C1   C2   SING  N  N   9  
RW7  C1   O1   DOUB  N  N  10  
RW7  C14  N1   SING  N  N  11  
RW7  C14  O2   DOUB  N  N  12  
RW7  C3   C2   DOUB  Y  N  13  
RW7  C3   C4   SING  Y  N  14  
RW7  C2   C7   SING  Y  N  15  
RW7  C4   C5   DOUB  Y  N  16  
RW7  C7   N1   SING  N  N  17  
RW7  C7   C6   DOUB  Y  N  18  
RW7  C5   C6   SING  Y  N  19  
RW7  N1   H1   SING  N  N  20  
RW7  C4   H2   SING  N  N  21  
RW7  C5   H3   SING  N  N  22  
RW7  C6   H4   SING  N  N  23  
RW7  C8   H5   SING  N  N  24  
RW7  C8   H6   SING  N  N  25  
RW7  C8   H7   SING  N  N  26  
RW7  C10  H8   SING  N  N  27  
RW7  C10  H9   SING  N  N  28  
RW7  C10  H10  SING  N  N  29  
RW7  C13  H11  SING  N  N  30  
RW7  C13  H12  SING  N  N  31  
RW7  C13  H13  SING  N  N  32  
RW7  C11  H14  SING  N  N  33  
RW7  C11  H15  SING  N  N  34  
RW7  C12  H16  SING  N  N  35  
RW7  C12  H17  SING  N  N  36  
RW7  C3   H18  SING  N  N  37  
#   #
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
RW7  SMILES            ACDLabs               12.01  "N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O"  
RW7  InChI             InChI                 1.03   "InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1"  
RW7  InChIKey          InChI                 1.03   CNQOZARVGPMUHF-AWEZNQCLSA-N  
RW7  SMILES_CANONICAL  CACTVS                3.385  "CCC[C@]1(C)N(C)C(=O)c2ccccc2NC1=O"  
RW7  SMILES            CACTVS                3.385  "CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O"  
RW7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCC[C@]1(C(=O)Nc2ccccc2C(=O)N1C)C"  
RW7  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCC1(C(=O)Nc2ccccc2C(=O)N1C)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
RW7  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione"  
RW7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(3~{S})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RW7  "Create component"  2020-02-27  RCSB  
RW7  "Initial release"   2020-07-08  RCSB  
##
