data_R07
#

_chem_comp.id                                   R07
_chem_comp.name                                 "1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H20 F3 N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        RO-7
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-05-11
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       487.494
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R07
_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       5VRJ
_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
R07  C01  C1   C  0  1  N  N  N  39.685  106.826  286.327  -4.044  -1.416  -0.529  C01  R07   1  
R07  C02  C2   C  0  1  N  N  N  38.696  105.891  285.816  -3.920  -0.160  -1.161  C02  R07   2  
R07  C04  C3   C  0  1  N  N  N  38.994  105.029  284.621  -2.690   0.357  -1.390  C04  R07   3  
R07  C07  C4   C  0  1  N  N  N  41.281  106.064  284.401  -1.616  -1.520  -0.411  C07  R07   4  
R07  C08  C5   C  0  1  N  N  N  40.996  106.938  285.651  -2.811  -2.117  -0.140  C08  R07   5  
R07  C10  C6   C  0  1  N  N  N  42.052  104.071  282.705   0.602  -0.748  -1.756  C10  R07   6  
R07  C14  C7   C  0  1  N  N  N  42.659  106.182  283.842  -0.342  -2.179  -0.048  C14  R07   7  
R07  C19  C8   C  0  1  N  N  S  40.551  105.310  281.671   0.177   0.927  -0.056  C19  R07   8  
R07  C20  C9   C  0  1  N  N  R  44.469  105.263  282.562   2.089  -2.338  -0.411  C20  R07   9  
R07  C22  C10  C  0  1  N  N  N  45.294  104.246  283.365   2.426  -2.082   1.060  C22  R07  10  
R07  C23  C11  C  0  1  N  N  N  44.498  104.880  281.084   2.073  -3.845  -0.675  C23  R07  11  
R07  C30  C12  C  0  1  Y  N  N  39.158  106.176  281.879  -0.899   1.818   0.384  C30  R07  12  
R07  C31  C13  C  0  1  Y  N  N  37.906  105.567  281.626  -0.895   3.141   0.513  C31  R07  13  
R07  C33  C14  C  0  1  N  N  N  39.315  102.959  280.560   1.911   3.647   0.545  C33  R07  14  
R07  C36  C15  C  0  1  Y  N  N  40.155  103.821  279.594   2.224   2.335  -0.149  C36  R07  15  
R07  C37  C16  C  0  1  Y  N  N  40.765  104.952  280.128   1.589   1.205  -0.349  C37  R07  16  
R07  C39  C17  C  0  1  Y  N  N  40.303  103.491  278.232   3.554   2.437  -0.649  C39  R07  17  
R07  C41  C18  C  0  1  Y  N  N  41.068  104.298  277.396   4.195   1.389  -1.248  C41  R07  18  
R07  C43  C19  C  0  1  Y  N  N  41.678  105.444  277.917   3.536   0.180  -1.380  C43  R07  19  
R07  C45  C20  C  0  1  Y  N  N  41.525  105.771  279.263   2.242   0.095  -0.930  C45  R07  20  
R07  C47  C21  C  0  1  Y  N  N  39.150  107.507  282.352  -2.071   1.093   0.704  C47  R07  21  
R07  C49  C22  C  0  1  Y  N  N  37.970  108.213  282.571  -3.199   1.705   1.187  C49  R07  22  
R07  C51  C23  C  0  1  Y  N  N  36.739  107.607  282.313  -3.183   3.076   1.372  C51  R07  23  
R07  C53  C24  C  0  1  Y  N  N  36.726  106.292  281.843  -2.054   3.774   1.044  C53  R07  24  
R07  F27  F1   F  0  1  N  N  N  46.593  104.295  282.965   2.280  -0.720   1.341  F27  R07  25  
R07  F28  F2   F  0  1  N  N  N  45.257  104.525  284.696   1.559  -2.822   1.872  F28  R07  26  
R07  F29  F3   F  0  1  N  N  N  44.825  102.984  283.162   3.746  -2.471   1.311  F29  R07  27  
R07  N06  N1   N  0  1  N  N  N  40.341  105.146  283.932  -1.569  -0.292  -1.029  N06  R07  28  
R07  N09  N2   N  0  1  N  N  N  40.796  104.433  282.670  -0.341   0.271  -1.264  N09  R07  29  
R07  N13  N3   N  0  1  N  N  N  43.110  105.253  283.073   0.772  -1.775  -0.716  N13  R07  30  
R07  O15  O1   O  0  1  N  N  N  41.998  107.823  286.096  -2.862  -3.326   0.473  O15  R07  31  
R07  O17  O2   O  0  1  N  N  N  39.421  107.486  287.275  -5.142  -1.902  -0.306  O17  R07  32  
R07  O18  O3   O  0  1  N  N  N  43.383  107.043  284.214  -0.292  -3.042   0.807  O18  R07  33  
R07  S32  S1   S  0  1  N  N  N  37.820  103.864  281.023   0.330   4.346   0.078  S32  R07  34  
R07  H1   H1   H  0  1  N  N  N  37.734  105.815  286.301  -4.802   0.385  -1.462  H1   R07  35  
R07  H2   H2   H  0  1  N  N  N  38.255  104.332  284.255  -2.606   1.317  -1.877  H2   R07  36  
R07  H3   H3   H  0  1  N  N  N  42.155  103.276  283.459   0.204  -1.207  -2.661  H3   R07  37  
R07  H4   H4   H  0  1  N  N  N  42.318  103.674  281.714   1.564  -0.285  -1.974  H4   R07  38  
R07  H5   H5   H  0  1  N  N  N  41.310  106.092  281.821   0.194   0.120   0.677  H5   R07  39  
R07  H6   H6   H  0  1  N  N  N  44.913  106.262  282.685   2.842  -1.866  -1.043  H6   R07  40  
R07  H7   H7   H  0  1  N  N  N  45.536  104.895  280.721   1.321  -4.317  -0.043  H7   R07  41  
R07  H8   H8   H  0  1  N  N  N  44.080  103.870  280.959   1.834  -4.027  -1.723  H8   R07  42  
R07  H9   H9   H  0  1  N  N  N  43.898  105.599  280.507   3.053  -4.264  -0.449  H9   R07  43  
R07  H10  H10  H  0  1  N  N  N  39.036  102.018  280.064   1.914   3.481   1.622  H10  R07  44  
R07  H11  H11  H  0  1  N  N  N  39.905  102.738  281.462   2.695   4.364   0.301  H11  R07  45  
R07  H12  H12  H  0  1  N  N  N  39.821  102.609  277.836   4.076   3.378  -0.551  H12  R07  46  
R07  H13  H13  H  0  1  N  N  N  41.190  104.042  276.354   5.204   1.503  -1.615  H13  R07  47  
R07  H14  H14  H  0  1  N  N  N  42.270  106.078  277.273   4.026  -0.674  -1.824  H14  R07  48  
R07  H15  H15  H  0  1  N  N  N  41.994  106.663  279.651   1.711  -0.841  -1.023  H15  R07  49  
R07  H16  H16  H  0  1  N  N  N  40.093  107.995  282.551  -2.078   0.022   0.564  H16  R07  50  
R07  H17  H17  H  0  1  N  N  N  38.007  109.227  282.940  -4.082   1.129   1.417  H17  R07  51  
R07  H18  H18  H  0  1  N  N  N  35.816  108.144  282.474  -4.048   3.587   1.770  H18  R07  52  
R07  H19  H19  H  0  1  N  N  N  35.777  105.819  281.640  -2.040   4.844   1.193  H19  R07  53  
R07  H20  H20  H  0  1  N  N  N  42.753  107.761  285.523  -3.759  -3.657   0.617  H20  R07  54  
#   #
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
R07  C41  C43  DOUB  Y  N   1  
R07  C41  C39  SING  Y  N   2  
R07  C43  C45  SING  Y  N   3  
R07  C39  C36  DOUB  Y  N   4  
R07  C45  C37  DOUB  Y  N   5  
R07  C36  C37  SING  Y  N   6  
R07  C36  C33  SING  N  N   7  
R07  C37  C19  SING  N  N   8  
R07  C33  S32  SING  N  N   9  
R07  S32  C31  SING  N  N  10  
R07  C23  C20  SING  N  N  11  
R07  C31  C53  DOUB  Y  N  12  
R07  C31  C30  SING  Y  N  13  
R07  C19  C30  SING  N  N  14  
R07  C19  N09  SING  N  N  15  
R07  C53  C51  SING  Y  N  16  
R07  C30  C47  DOUB  Y  N  17  
R07  C51  C49  DOUB  Y  N  18  
R07  C47  C49  SING  Y  N  19  
R07  C20  N13  SING  N  N  20  
R07  C20  C22  SING  N  N  21  
R07  N09  C10  SING  N  N  22  
R07  N09  N06  SING  N  N  23  
R07  C10  N13  SING  N  N  24  
R07  F27  C22  SING  N  N  25  
R07  N13  C14  SING  N  N  26  
R07  F29  C22  SING  N  N  27  
R07  C22  F28  SING  N  N  28  
R07  C14  O18  DOUB  N  N  29  
R07  C14  C07  SING  N  N  30  
R07  N06  C07  SING  N  N  31  
R07  N06  C04  SING  N  N  32  
R07  C07  C08  DOUB  N  N  33  
R07  C04  C02  DOUB  N  N  34  
R07  C08  O15  SING  N  N  35  
R07  C08  C01  SING  N  N  36  
R07  C02  C01  SING  N  N  37  
R07  C01  O17  DOUB  N  N  38  
R07  C02  H1   SING  N  N  39  
R07  C04  H2   SING  N  N  40  
R07  C10  H3   SING  N  N  41  
R07  C10  H4   SING  N  N  42  
R07  C19  H5   SING  N  N  43  
R07  C20  H6   SING  N  N  44  
R07  C23  H7   SING  N  N  45  
R07  C23  H8   SING  N  N  46  
R07  C23  H9   SING  N  N  47  
R07  C33  H10  SING  N  N  48  
R07  C33  H11  SING  N  N  49  
R07  C39  H12  SING  N  N  50  
R07  C41  H13  SING  N  N  51  
R07  C43  H14  SING  N  N  52  
R07  C45  H15  SING  N  N  53  
R07  C47  H16  SING  N  N  54  
R07  C49  H17  SING  N  N  55  
R07  C51  H18  SING  N  N  56  
R07  C53  H19  SING  N  N  57  
R07  O15  H20  SING  N  N  58  
#   #
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
R07  SMILES            ACDLabs               12.01  "C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C"  
R07  InChI             InChI                 1.03   "InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1"  
R07  InChIKey          InChI                 1.03   XEOTUHPFOHTFEX-VLIAUNLRSA-N  
R07  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F"  
R07  SMILES            CACTVS                3.385  "C[CH](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F"  
R07  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4ccccc4CSc5c3cccc5"  
R07  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5"  
#   #
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
R07  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione"  
R07  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxidanyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-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
R07  "Create component"  2017-05-11  RCSB  
R07  "Initial release"   2018-04-11  RCSB  
R07  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     R07
_pdbx_chem_comp_synonyms.name        RO-7
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
