data_MJY
#

_chem_comp.id                                   MJY
_chem_comp.name                                 "4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H26 Br F N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-08
_chem_comp.pdbx_modified_date                   2020-02-14
_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                       489.381
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MJY
_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       6OHS
_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
MJY  C15  C1   C   0  1  N  N  N  51.004  -20.446  -0.082  -2.385   0.442   2.238  C15  MJY   1  
MJY  C8   C2   C   0  1  Y  N  N  49.888  -22.847  -4.384   2.907  -1.250  -0.160  C8   MJY   2  
MJY  C9   C3   C   0  1  Y  N  N  51.147  -23.422  -4.284   3.787  -1.413  -1.231  C9   MJY   3  
MJY  C10  C4   C   0  1  Y  N  N  52.043  -23.349  -5.334   4.988  -0.735  -1.242  C10  MJY   4  
MJY  C11  C5   C   0  1  Y  N  N  51.675  -22.690  -6.488   5.322   0.106  -0.193  C11  MJY   5  
MJY  C12  C6   C   0  1  Y  N  N  50.435  -22.094  -6.610   4.453   0.271   0.872  C12  MJY   6  
MJY  C13  C7   C   0  1  Y  N  N  49.544  -22.169  -5.549   3.246  -0.397   0.892  C13  MJY   7  
MJY  C14  C8   C   0  1  N  N  N  48.752  -23.783   0.189  -0.298  -3.933   1.487  C14  MJY   8  
MJY  C5   C9   C   0  1  N  N  N  51.043  -22.848  -0.328  -1.509  -1.767   1.778  C5   MJY   9  
MJY  C3   C10  C   0  1  N  N  N  52.738  -20.639   2.207  -2.162   1.094  -0.581  C3   MJY  10  
MJY  C4   C11  C   0  1  N  N  N  52.597  -21.705   1.134  -2.207  -0.342  -0.050  C4   MJY  11  
MJY  N2   N1   N   0  1  N  N  N  51.237  -21.722   0.594  -1.620  -0.384   1.296  N2   MJY  12  
MJY  C1   C12  C   0  1  N  N  N  51.773  -18.579   3.140  -2.874   3.437  -0.112  C1   MJY  13  
MJY  C18  C13  C   0  1  Y  N  N  54.196  -19.484  -0.509  -4.845  -0.629   1.008  C18  MJY  14  
MJY  C19  C14  C   0  1  Y  N  N  55.130  -19.587  -1.526  -5.033  -1.952   0.656  C19  MJY  15  
MJY  C20  C15  C   0  1  Y  N  N  56.116  -18.634  -1.685  -4.919  -2.340  -0.665  C20  MJY  16  
MJY  C21  C16  C   0  1  Y  N  N  56.152  -17.582  -0.813  -4.616  -1.405  -1.641  C21  MJY  17  
MJY  C22  C17  C   0  1  Y  N  N  55.247  -17.446   0.214  -4.428  -0.079  -1.295  C22  MJY  18  
MJY  C16  C18  C   0  1  N  N  N  51.019  -19.299   0.909  -2.346   1.904   1.783  C16  MJY  19  
MJY  C17  C19  C   0  1  Y  N  N  54.246  -18.404   0.381  -4.542   0.312   0.032  C17  MJY  20  
MJY  C2   C20  C   0  1  N  N  N  52.251  -19.228   1.830  -2.924   2.009   0.374  C2   MJY  21  
MJY  C23  C21  C   0  1  N  N  N  53.333  -17.071   2.246  -4.936   2.554  -0.637  C23  MJY  22  
MJY  C6   C22  C   0  1  N  N  S  49.584  -22.984  -0.794  -0.507  -2.532   0.910  C6   MJY  23  
MJY  C7   C23  C   0  1  N  N  N  49.014  -22.953  -3.167   1.618  -1.974  -0.142  C7   MJY  24  
MJY  F1   F1   F   0  1  N  N  N  57.117  -16.639  -0.961  -4.505  -1.788  -2.932  F1   MJY  25  
MJY  N1   N2   N   0  1  N  N  N  52.346  -17.387   3.286  -4.060   3.731  -0.687  N1   MJY  26  
MJY  N3   N3   N   0  1  N  N  N  49.539  -23.595  -2.124   0.770  -1.815   0.893  N3   MJY  27  
MJY  N4   N4   N   0  1  N  N  N  53.316  -18.267   1.425  -4.358   1.651   0.385  N4   MJY  28  
MJY  O1   O1   O   0  1  N  N  N  50.971  -19.076   3.920  -1.931   4.191  -0.004  O1   MJY  29  
MJY  O2   O2   O   0  1  N  N  N  47.961  -22.323  -3.087   1.323  -2.712  -1.062  O2   MJY  30  
MJY  BR1  BR1  BR  0  0  N  N  N  52.921  -22.584  -7.919   6.971   1.031  -0.216  BR1  MJY  31  
MJY  H1   H1   H   0  1  N  N  N  51.794  -20.286  -0.831  -3.419   0.098   2.266  H1   MJY  32  
MJY  H2   H2   H   0  1  N  N  N  50.025  -20.477  -0.582  -1.947   0.359   3.233  H2   MJY  33  
MJY  H3   H3   H   0  1  N  N  N  51.430  -23.932  -3.375   3.529  -2.068  -2.050  H3   MJY  34  
MJY  H4   H4   H   0  1  N  N  N  53.020  -23.803  -5.252   5.670  -0.860  -2.070  H4   MJY  35  
MJY  H5   H5   H   0  1  N  N  N  50.163  -21.577  -7.518   4.718   0.928   1.687  H5   MJY  36  
MJY  H6   H6   H   0  1  N  N  N  48.576  -21.697  -5.628   2.569  -0.268   1.723  H6   MJY  37  
MJY  H7   H7   H   0  1  N  N  N  48.799  -23.309   1.180  -1.248  -4.466   1.500  H7   MJY  38  
MJY  H8   H8   H   0  1  N  N  N  47.707  -23.813  -0.154   0.416  -4.477   0.869  H8   MJY  39  
MJY  H9   H9   H   0  1  N  N  N  49.146  -24.808   0.254   0.088  -3.854   2.503  H9   MJY  40  
MJY  H10  H10  H   0  1  N  N  N  51.338  -23.777   0.182  -1.166  -1.765   2.813  H10  MJY  41  
MJY  H11  H11  H   0  1  N  N  N  51.682  -22.696  -1.210  -2.484  -2.252   1.720  H11  MJY  42  
MJY  H12  H12  H   0  1  N  N  N  52.164  -20.969   3.085  -1.126   1.423  -0.652  H12  MJY  43  
MJY  H13  H13  H   0  1  N  N  N  53.803  -20.567   2.471  -2.625   1.131  -1.568  H13  MJY  44  
MJY  H14  H14  H   0  1  N  N  N  52.824  -22.689   1.571  -3.243  -0.681  -0.005  H14  MJY  45  
MJY  H15  H15  H   0  1  N  N  N  53.306  -21.493   0.320  -1.640  -0.993  -0.715  H15  MJY  46  
MJY  H17  H17  H   0  1  N  N  N  53.429  -20.237  -0.402  -4.939  -0.326   2.040  H17  MJY  47  
MJY  H18  H18  H   0  1  N  N  N  55.086  -20.426  -2.205  -5.269  -2.683   1.415  H18  MJY  48  
MJY  H19  H19  H   0  1  N  N  N  56.842  -18.718  -2.480  -5.065  -3.375  -0.937  H19  MJY  49  
MJY  H20  H20  H   0  1  N  N  N  55.311  -16.603   0.887  -4.192   0.650  -2.056  H20  MJY  50  
MJY  H21  H21  H   0  1  N  N  N  50.968  -18.359   0.339  -2.938   2.513   2.465  H21  MJY  51  
MJY  H22  H22  H   0  1  N  N  N  50.126  -19.390   1.545  -1.315   2.257   1.781  H22  MJY  52  
MJY  H23  H23  H   0  1  N  N  N  54.329  -16.901   2.681  -5.945   2.850  -0.348  H23  MJY  53  
MJY  H24  H24  H   0  1  N  N  N  49.157  -21.972  -0.857  -0.893  -2.611  -0.106  H24  MJY  54  
MJY  H25  H25  H   0  1  N  N  N  49.911  -24.515  -2.252   1.006  -1.225   1.627  H25  MJY  55  
MJY  H16  H16  H   0  1  N  N  N  53.031  -16.186   1.666  -4.955   2.059  -1.608  H16  MJY  56  
MJY  H26  H26  H   0  1  N  N  N  52.125  -16.763   4.036  -4.296   4.589  -1.073  H26  MJY  57  
#   #
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
MJY  BR1  C11  SING  N  N   1  
MJY  C12  C11  DOUB  Y  N   2  
MJY  C12  C13  SING  Y  N   3  
MJY  C11  C10  SING  Y  N   4  
MJY  C13  C8   DOUB  Y  N   5  
MJY  C10  C9   DOUB  Y  N   6  
MJY  C8   C9   SING  Y  N   7  
MJY  C8   C7   SING  N  N   8  
MJY  C7   O2   DOUB  N  N   9  
MJY  C7   N3   SING  N  N  10  
MJY  N3   C6   SING  N  N  11  
MJY  C20  C19  DOUB  Y  N  12  
MJY  C20  C21  SING  Y  N  13  
MJY  C19  C18  SING  Y  N  14  
MJY  F1   C21  SING  N  N  15  
MJY  C21  C22  DOUB  Y  N  16  
MJY  C6   C5   SING  N  N  17  
MJY  C6   C14  SING  N  N  18  
MJY  C18  C17  DOUB  Y  N  19  
MJY  C5   N2   SING  N  N  20  
MJY  C15  N2   SING  N  N  21  
MJY  C15  C16  SING  N  N  22  
MJY  C22  C17  SING  Y  N  23  
MJY  C17  N4   SING  N  N  24  
MJY  N2   C4   SING  N  N  25  
MJY  C16  C2   SING  N  N  26  
MJY  C4   C3   SING  N  N  27  
MJY  N4   C2   SING  N  N  28  
MJY  N4   C23  SING  N  N  29  
MJY  C2   C3   SING  N  N  30  
MJY  C2   C1   SING  N  N  31  
MJY  C23  N1   SING  N  N  32  
MJY  C1   N1   SING  N  N  33  
MJY  C1   O1   DOUB  N  N  34  
MJY  C15  H1   SING  N  N  35  
MJY  C15  H2   SING  N  N  36  
MJY  C9   H3   SING  N  N  37  
MJY  C10  H4   SING  N  N  38  
MJY  C12  H5   SING  N  N  39  
MJY  C13  H6   SING  N  N  40  
MJY  C14  H7   SING  N  N  41  
MJY  C14  H8   SING  N  N  42  
MJY  C14  H9   SING  N  N  43  
MJY  C5   H10  SING  N  N  44  
MJY  C5   H11  SING  N  N  45  
MJY  C3   H12  SING  N  N  46  
MJY  C3   H13  SING  N  N  47  
MJY  C4   H14  SING  N  N  48  
MJY  C4   H15  SING  N  N  49  
MJY  C18  H17  SING  N  N  50  
MJY  C19  H18  SING  N  N  51  
MJY  C20  H19  SING  N  N  52  
MJY  C22  H20  SING  N  N  53  
MJY  C16  H21  SING  N  N  54  
MJY  C16  H22  SING  N  N  55  
MJY  C23  H23  SING  N  N  56  
MJY  C6   H24  SING  N  N  57  
MJY  N3   H25  SING  N  N  58  
MJY  C23  H16  SING  N  N  59  
MJY  N1   H26  SING  N  N  60  
#   #
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
MJY  SMILES            ACDLabs               12.01  "C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4"  
MJY  InChI             InChI                 1.03   "InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1"  
MJY  InChIKey          InChI                 1.03   RFKXAYJUFUZBMA-INIZCTEOSA-N  
MJY  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4"  
MJY  SMILES            CACTVS                3.385  "C[CH](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4"  
MJY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br"  
MJY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br"  
#   #
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
MJY  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide"  
MJY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-bromanyl-~{N}-[(2~{S})-1-[1-(3-fluorophenyl)-4-oxidanylidene-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MJY  "Create component"  2019-04-08  RCSB  
MJY  "Initial release"   2020-02-19  RCSB  
##
