data_SKV
#

_chem_comp.id                                   SKV
_chem_comp.name                                 "2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H28 F4 N6 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-10
_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                       588.553
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SKV
_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       6W35
_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
SKV  C2   C1   C  0  1  N  N  N  16.098  -3.233  27.195   5.301   1.752  -0.783  C2   SKV   1  
SKV  C5   C2   C  0  1  Y  N  N  17.370  -2.566  27.641   4.931   0.674   0.203  C5   SKV   2  
SKV  C6   C3   C  0  1  Y  N  N  17.323  -1.286  28.153   3.811  -0.101  -0.014  C6   SKV   3  
SKV  C7   C4   C  0  1  Y  N  N  18.492  -0.638  28.563   3.469  -1.100   0.900  C7   SKV   4  
SKV  C8   C5   C  0  1  Y  N  N  19.717  -1.317  28.459   4.266  -1.307   2.030  C8   SKV   5  
SKV  C11  C6   C  0  1  Y  N  N  18.587  -3.209  27.516   5.720   0.462   1.321  C11  SKV   6  
SKV  C12  C7   C  0  1  N  N  N  18.352   0.711  29.133   2.271  -1.933   0.674  C12  SKV   7  
SKV  C15  C8   C  0  1  N  N  R  19.333   2.677  30.244   0.316  -2.557  -0.640  C15  SKV   8  
SKV  C17  C9   C  0  1  N  N  N  19.893   3.787  29.361   0.721  -3.852  -1.346  C17  SKV   9  
SKV  C18  C10  C  0  1  N  N  N  19.194   3.785  27.998   1.801  -4.563  -0.528  C18  SKV  10  
SKV  C19  C11  C  0  1  N  N  N  21.419   3.695  29.171  -0.500  -4.764  -1.480  C19  SKV  11  
SKV  N22  N1   N  0  1  N  N  N  19.910   3.294  32.619  -1.265  -0.694  -1.021  N22  SKV  12  
SKV  C23  C12  C  0  1  N  N  N  19.148   4.542  32.613  -1.068  -0.278   0.374  C23  SKV  13  
SKV  C24  C13  C  0  1  N  N  N  20.276   5.600  32.516  -0.570   1.172   0.390  C24  SKV  14  
SKV  C27  C14  C  0  1  N  N  N  20.634   3.096  33.902  -2.123   0.125  -1.889  C27  SKV  15  
SKV  O29  O1   O  0  1  N  N  N  19.613   5.730  35.433  -0.051   3.960  -0.760  O29  SKV  16  
SKV  C31  C15  C  0  1  N  N  N  21.012   8.059  36.380  -2.115   5.595   0.494  C31  SKV  17  
SKV  C32  C16  C  0  1  N  N  N  22.369   7.376  34.416  -3.114   3.328   0.557  C32  SKV  18  
SKV  C35  C17  C  0  1  Y  N  N  23.371   6.350  32.429  -3.700   0.947   0.407  C35  SKV  19  
SKV  C36  C18  C  0  1  Y  N  N  24.574   5.711  32.660  -3.286  -0.284  -0.006  C36  SKV  20  
SKV  C37  C19  C  0  1  Y  N  N  25.494   5.594  31.619  -4.127  -1.400   0.187  C37  SKV  21  
SKV  C38  C20  C  0  1  Y  N  N  26.829   5.006  31.525  -4.034  -2.750  -0.097  C38  SKV  22  
SKV  F1   F1   F  0  1  N  N  N  15.037  -2.642  27.836   6.689   1.923  -0.788  F1   SKV  23  
SKV  F3   F2   F  0  1  N  N  N  16.017  -3.203  25.823   4.872   1.381  -2.062  F3   SKV  24  
SKV  F4   F3   F  0  1  N  N  N  15.983  -4.530  27.591   4.685   2.953  -0.414  F4   SKV  25  
SKV  F9   F4   F  0  1  N  N  N  20.865  -0.755  28.894   3.944  -2.271   2.920  F9   SKV  26  
SKV  C10  C21  C  0  1  Y  N  N  19.753  -2.587  27.940   5.386  -0.521   2.234  C10  SKV  27  
SKV  O13  O2   O  0  1  N  N  N  17.246   1.267  29.160   1.976  -2.802   1.472  O13  SKV  28  
SKV  N14  N2   N  0  1  N  N  N  19.420   1.358  29.630   1.504  -1.730  -0.416  N14  SKV  29  
SKV  C20  C22  C  0  1  N  N  N  20.067   2.482  31.571  -0.666  -1.803  -1.498  C20  SKV  30  
SKV  O21  O3   O  0  1  N  N  N  20.778   1.477  31.705  -0.918  -2.194  -2.619  O21  SKV  31  
SKV  C25  C23  C  0  1  N  N  N  21.267   5.556  33.677  -1.530   2.046  -0.410  C25  SKV  32  
SKV  C26  C24  C  0  1  N  N  N  21.766   4.139  33.941  -1.618   1.572  -1.857  C26  SKV  33  
SKV  C28  C25  C  0  1  N  N  N  20.603   6.141  34.886  -1.094   3.493  -0.356  C28  SKV  34  
SKV  N30  N3   N  0  1  N  N  N  21.331   7.213  35.232  -2.111   4.153   0.236  N30  SKV  35  
SKV  O33  O4   O  0  1  N  N  N  23.191   8.253  34.524  -4.140   3.691   1.100  O33  SKV  36  
SKV  N34  N4   N  0  1  N  N  N  22.412   6.455  33.450  -2.861   2.052   0.212  N34  SKV  37  
SKV  N39  N5   N  0  1  Y  N  N  27.235   5.173  30.311  -5.162  -3.339   0.324  N39  SKV  38  
SKV  N40  N6   N  0  1  Y  N  N  26.275   5.846  29.534  -6.015  -2.386   0.892  N40  SKV  39  
SKV  C42  C26  C  0  1  Y  N  N  25.195   6.103  30.345  -5.434  -1.201   0.832  C42  SKV  40  
SKV  C43  C27  C  0  1  Y  N  N  23.981   6.728  30.139  -5.799   0.103   1.234  C43  SKV  41  
SKV  C44  C28  C  0  1  Y  N  N  23.104   6.857  31.172  -4.949   1.135   1.016  C44  SKV  42  
SKV  H1   H1   H  0  1  N  N  N  16.373  -0.779  28.238   3.200   0.065  -0.888  H1   SKV  43  
SKV  H2   H2   H  0  1  N  N  N  18.631  -4.199  27.087   6.598   1.069   1.482  H2   SKV  44  
SKV  H3   H3   H  0  1  N  N  N  18.280   2.906  30.462  -0.147  -2.795   0.318  H3   SKV  45  
SKV  H4   H4   H  0  1  N  N  N  19.675   4.748  29.849   1.111  -3.619  -2.337  H4   SKV  46  
SKV  H5   H5   H  0  1  N  N  N  18.106   3.851  28.143   1.412  -4.796   0.463  H5   SKV  47  
SKV  H6   H6   H  0  1  N  N  N  19.538   4.648  27.408   2.090  -5.486  -1.031  H6   SKV  48  
SKV  H7   H7   H  0  1  N  N  N  19.437   2.855  27.463   2.671  -3.913  -0.433  H7   SKV  49  
SKV  H8   H8   H  0  1  N  N  N  21.912   3.697  30.154  -1.219  -4.311  -2.162  H8   SKV  50  
SKV  H9   H9   H  0  1  N  N  N  21.667   2.765  28.639  -0.189  -5.733  -1.870  H9   SKV  51  
SKV  H10  H10  H  0  1  N  N  N  21.768   4.557  28.584  -0.962  -4.898  -0.502  H10  SKV  52  
SKV  H11  H11  H  0  1  N  N  N  18.566   4.661  33.539  -2.013  -0.346   0.913  H11  SKV  53  
SKV  H12  H12  H  0  1  N  N  N  18.473   4.595  31.746  -0.329  -0.925   0.847  H12  SKV  54  
SKV  H13  H13  H  0  1  N  N  N  20.830   5.431  31.581  -0.524   1.529   1.418  H13  SKV  55  
SKV  H14  H14  H  0  1  N  N  N  19.814   6.598  32.493   0.423   1.220  -0.057  H14  SKV  56  
SKV  H15  H15  H  0  1  N  N  N  19.950   3.248  34.750  -2.080  -0.255  -2.910  H15  SKV  57  
SKV  H16  H16  H  0  1  N  N  N  21.054   2.080  33.947  -3.151   0.088  -1.527  H16  SKV  58  
SKV  H17  H17  H  0  1  N  N  N  20.099   7.687  36.868  -3.050   5.874   0.980  H17  SKV  59  
SKV  H18  H18  H  0  1  N  N  N  21.847   8.035  37.096  -1.278   5.851   1.143  H18  SKV  60  
SKV  H19  H19  H  0  1  N  N  N  20.850   9.093  36.040  -2.021   6.134  -0.449  H19  SKV  61  
SKV  H20  H20  H  0  1  N  N  N  24.799   5.307  33.636  -2.322  -0.404  -0.477  H20  SKV  62  
SKV  H21  H21  H  0  1  N  N  N  27.374   4.522  32.322  -3.199  -3.243  -0.574  H21  SKV  63  
SKV  H22  H22  H  0  1  N  N  N  20.696  -3.107  27.861   6.006  -0.682   3.104  H22  SKV  64  
SKV  H23  H23  H  0  1  N  N  N  20.315   0.914  29.576   1.740  -1.037  -1.052  H23  SKV  65  
SKV  H24  H24  H  0  1  N  N  N  22.511   3.879  33.174  -0.632   1.623  -2.317  H24  SKV  66  
SKV  H25  H25  H  0  1  N  N  N  22.237   4.111  34.935  -2.309   2.210  -2.407  H25  SKV  67  
SKV  H26  H26  H  0  1  N  N  N  28.121   4.863  29.966  -5.359  -4.286   0.247  H26  SKV  68  
SKV  H27  H27  H  0  1  N  N  N  23.728   7.113  29.162  -6.753   0.277   1.710  H27  SKV  69  
SKV  H28  H28  H  0  1  N  N  N  22.170   7.372  31.004  -5.237   2.128   1.327  H28  SKV  70  
#   #
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
SKV  F3   C2   SING  N  N   1  
SKV  C2   F4   SING  N  N   2  
SKV  C2   C5   SING  N  N   3  
SKV  C2   F1   SING  N  N   4  
SKV  C11  C5   DOUB  Y  N   5  
SKV  C11  C10  SING  Y  N   6  
SKV  C5   C6   SING  Y  N   7  
SKV  C10  C8   DOUB  Y  N   8  
SKV  C18  C17  SING  N  N   9  
SKV  C6   C7   DOUB  Y  N  10  
SKV  C8   C7   SING  Y  N  11  
SKV  C8   F9   SING  N  N  12  
SKV  C7   C12  SING  N  N  13  
SKV  C12  O13  DOUB  N  N  14  
SKV  C12  N14  SING  N  N  15  
SKV  C19  C17  SING  N  N  16  
SKV  C17  C15  SING  N  N  17  
SKV  N40  N39  SING  Y  N  18  
SKV  N40  C42  DOUB  Y  N  19  
SKV  N14  C15  SING  N  N  20  
SKV  C43  C42  SING  Y  N  21  
SKV  C43  C44  DOUB  Y  N  22  
SKV  C15  C20  SING  N  N  23  
SKV  N39  C38  SING  Y  N  24  
SKV  C42  C37  SING  Y  N  25  
SKV  C44  C35  SING  Y  N  26  
SKV  C38  C37  DOUB  Y  N  27  
SKV  C20  O21  DOUB  N  N  28  
SKV  C20  N22  SING  N  N  29  
SKV  C37  C36  SING  Y  N  30  
SKV  C35  C36  DOUB  Y  N  31  
SKV  C35  N34  SING  N  N  32  
SKV  C24  C23  SING  N  N  33  
SKV  C24  C25  SING  N  N  34  
SKV  C23  N22  SING  N  N  35  
SKV  N22  C27  SING  N  N  36  
SKV  N34  C25  SING  N  N  37  
SKV  N34  C32  SING  N  N  38  
SKV  C25  C26  SING  N  N  39  
SKV  C25  C28  SING  N  N  40  
SKV  C27  C26  SING  N  N  41  
SKV  C32  O33  DOUB  N  N  42  
SKV  C32  N30  SING  N  N  43  
SKV  C28  N30  SING  N  N  44  
SKV  C28  O29  DOUB  N  N  45  
SKV  N30  C31  SING  N  N  46  
SKV  C6   H1   SING  N  N  47  
SKV  C11  H2   SING  N  N  48  
SKV  C15  H3   SING  N  N  49  
SKV  C17  H4   SING  N  N  50  
SKV  C18  H5   SING  N  N  51  
SKV  C18  H6   SING  N  N  52  
SKV  C18  H7   SING  N  N  53  
SKV  C19  H8   SING  N  N  54  
SKV  C19  H9   SING  N  N  55  
SKV  C19  H10  SING  N  N  56  
SKV  C23  H11  SING  N  N  57  
SKV  C23  H12  SING  N  N  58  
SKV  C24  H13  SING  N  N  59  
SKV  C24  H14  SING  N  N  60  
SKV  C27  H15  SING  N  N  61  
SKV  C27  H16  SING  N  N  62  
SKV  C31  H17  SING  N  N  63  
SKV  C31  H18  SING  N  N  64  
SKV  C31  H19  SING  N  N  65  
SKV  C36  H20  SING  N  N  66  
SKV  C38  H21  SING  N  N  67  
SKV  C10  H22  SING  N  N  68  
SKV  N14  H23  SING  N  N  69  
SKV  C26  H24  SING  N  N  70  
SKV  C26  H25  SING  N  N  71  
SKV  N39  H26  SING  N  N  72  
SKV  C43  H27  SING  N  N  73  
SKV  C44  H28  SING  N  N  74  
#   #
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
SKV  InChI             InChI                 1.03   "InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1"  
SKV  InChIKey          InChI                 1.03   CDSKRHGFXHZEQL-JOCHJYFZSA-N  
SKV  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4"  
SKV  SMILES            CACTVS                3.385  "CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4"  
SKV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F"  
SKV  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          SKV
_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-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)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
SKV  "Create component"  2020-03-10  RCSB  
SKV  "Initial release"   2020-07-08  RCSB  
##
