data_VK7
#

_chem_comp.id                                   VK7
_chem_comp.name                                 "trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H26 F8 N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-19
_chem_comp.pdbx_modified_date                   2020-09-11
_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                       678.590
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VK7
_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       7JTM
_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
VK7  C1   C1   C  0  1  Y  N  N  -23.307   -9.093  -25.308  -3.024  -0.507  -1.431  C1   VK7   1  
VK7  C2   C2   C  0  1  Y  N  N  -23.790   -9.575  -24.083  -3.534  -0.876  -0.185  C2   VK7   2  
VK7  C3   C3   C  0  1  Y  N  N  -24.452   -8.688  -23.232  -2.682  -0.975   0.892  C3   VK7   3  
VK7  C4   C4   C  0  1  Y  N  N  -24.656   -7.353  -23.588  -1.326  -0.712   0.749  C4   VK7   4  
VK7  C5   C5   C  0  1  Y  N  N  -24.281   -6.912  -24.862  -0.810  -0.347  -0.476  C5   VK7   5  
VK7  C6   C6   C  0  1  Y  N  N  -23.581   -7.783  -25.687  -1.663  -0.246  -1.568  C6   VK7   6  
VK7  C7   C7   C  0  1  N  N  N  -25.189   -6.383  -22.565  -0.449  -0.841   1.969  C7   VK7   7  
VK7  C8   C8   C  0  1  N  N  N  -24.747   -4.957  -22.849   0.990  -1.113   1.542  C8   VK7   8  
VK7  C9   C9   C  0  1  N  N  R  -25.284   -4.570  -24.225   1.456  -0.001   0.599  C9   VK7   9  
VK7  C10  C10  C  0  1  N  N  R  -24.842   -5.559  -25.386   0.639  -0.049  -0.701  C10  VK7  10  
VK7  C12  C11  C  0  1  Y  N  N  -27.465   -6.916  -25.539  -0.102   2.678  -0.652  C12  VK7  11  
VK7  C13  C12  C  0  1  Y  N  N  -28.330   -6.298  -24.651  -1.459   2.830  -0.869  C13  VK7  12  
VK7  S11  S1   S  0  1  N  N  N  -26.386   -5.925  -26.520   0.816   1.515  -1.603  S11  VK7  13  
VK7  C14  C13  C  0  1  Y  N  N  -28.931   -7.044  -23.655  -2.180   3.746  -0.127  C14  VK7  14  
VK7  C15  C14  C  0  1  Y  N  N  -28.663   -8.383  -23.594  -1.543   4.513   0.834  C15  VK7  15  
VK7  C16  C15  C  0  1  Y  N  N  -27.876   -9.031  -24.505  -0.184   4.360   1.050  C16  VK7  16  
VK7  C17  C16  C  0  1  Y  N  N  -27.278   -8.288  -25.504   0.535   3.443   0.307  C17  VK7  17  
VK7  F18  F1   F  0  1  N  N  N  -29.155   -9.091  -22.547  -2.246   5.410   1.560  F18  VK7  18  
VK7  O19  O1   O  0  1  N  N  N  -25.932   -6.713  -27.633   2.156   1.983  -1.531  O19  VK7  19  
VK7  O20  O2   O  0  1  N  N  N  -27.040   -4.671  -26.779   0.127   1.454  -2.845  O20  VK7  20  
VK7  C21  C17  C  0  1  N  N  N  -23.655  -11.094  -23.672  -5.005  -1.162  -0.020  C21  VK7  21  
VK7  N22  N1   N  0  1  N  N  N  -24.756   -3.275  -24.684   2.842  -0.305   0.184  N22  VK7  22  
VK7  C23  C18  C  0  1  N  N  N  -23.785   -4.773  -26.206   1.316  -1.204  -1.475  C23  VK7  23  
VK7  C24  C19  C  0  1  N  N  N  -23.506   -3.491  -25.426   2.800  -1.062  -1.076  C24  VK7  24  
VK7  C25  C20  C  0  1  N  N  N  -25.352   -2.115  -24.339   3.959   0.052   0.850  C25  VK7  25  
VK7  O26  O3   O  0  1  N  N  N  -26.483   -2.109  -23.887   3.872   0.629   1.913  O26  VK7  26  
VK7  C27  C21  C  0  1  N  N  N  -24.613   -0.801  -24.600   5.314  -0.266   0.273  C27  VK7  27  
VK7  C28  C22  C  0  1  N  N  N  -23.472   -0.608  -23.596   5.662  -1.727   0.564  C28  VK7  28  
VK7  C29  C23  C  0  1  N  N  N  -22.714    0.682  -23.887   7.038  -2.050  -0.022  C29  VK7  29  
VK7  C30  C24  C  0  1  N  N  N  -23.642    1.907  -23.822   8.090  -1.139   0.615  C30  VK7  30  
VK7  C31  C25  C  0  1  N  N  N  -24.830    1.710  -24.774   7.742   0.322   0.324  C31  VK7  31  
VK7  C32  C26  C  0  1  N  N  N  -25.564    0.398  -24.490   6.365   0.645   0.909  C32  VK7  32  
VK7  C33  C27  C  0  1  N  N  N  -22.946    3.232  -24.092   9.445  -1.457   0.038  C33  VK7  33  
VK7  O34  O4   O  0  1  N  N  N  -23.577    4.252  -24.251   9.559  -2.323  -0.797  O34  VK7  34  
VK7  O35  O5   O  0  1  N  N  N  -21.637    3.196  -24.148  10.527  -0.777   0.451  O35  VK7  35  
VK7  C36  C28  C  0  1  N  N  N  -24.843  -11.988  -24.163  -5.202  -2.644   0.306  C36  VK7  36  
VK7  F37  F2   F  0  1  N  N  N  -24.600  -13.280  -23.946  -4.584  -2.939   1.526  F37  VK7  37  
VK7  F38  F3   F  0  1  N  N  N  -25.055  -11.839  -25.468  -6.570  -2.922   0.398  F38  VK7  38  
VK7  F39  F4   F  0  1  N  N  N  -25.978  -11.683  -23.537  -4.634  -3.424  -0.706  F39  VK7  39  
VK7  F40  F5   F  0  1  N  N  N  -22.530  -10.469  -21.650  -4.960  -0.685   2.325  F40  VK7  40  
VK7  F41  F6   F  0  1  N  N  N  -22.948  -12.560  -21.908  -5.300   1.041   0.867  F41  VK7  41  
VK7  F42  F7   F  0  1  N  N  N  -24.538  -11.199  -21.457  -6.948  -0.504   1.212  F42  VK7  42  
VK7  C43  C29  C  0  1  N  N  N  -22.476   -9.898  -26.167  -3.894  -0.405  -2.564  C43  VK7  43  
VK7  N44  N2   N  0  1  N  N  N  -21.817  -10.564  -26.819  -4.584  -0.324  -3.463  N44  VK7  44  
VK7  C45  C30  C  0  1  N  N  N  -23.411  -11.334  -22.147  -5.565  -0.309   1.120  C45  VK7  45  
VK7  F46  F8   F  0  1  N  N  N  -22.569  -11.690  -24.283  -5.676  -0.852  -1.207  F46  VK7  46  
VK7  H47  H1   H  0  1  N  N  N  -24.814   -9.042  -22.278  -3.073  -1.259   1.858  H47  VK7  47  
VK7  H48  H2   H  0  1  N  N  N  -23.240   -7.433  -26.650  -1.267   0.039  -2.532  H48  VK7  48  
VK7  H50  H3   H  0  1  N  N  N  -26.288   -6.423  -22.576  -0.489   0.084   2.543  H50  VK7  49  
VK7  H49  H4   H  0  1  N  N  N  -24.822   -6.678  -21.571  -0.805  -1.666   2.586  H49  VK7  50  
VK7  H51  H5   H  0  1  N  N  N  -23.649   -4.897  -22.845   1.633  -1.136   2.422  H51  VK7  51  
VK7  H52  H6   H  0  1  N  N  N  -25.154   -4.279  -22.084   1.043  -2.072   1.028  H52  VK7  52  
VK7  H53  H7   H  0  1  N  N  N  -26.383   -4.539  -24.191   1.394   0.975   1.081  H53  VK7  53  
VK7  H54  H8   H  0  1  N  N  N  -28.533   -5.241  -24.736  -1.956   2.232  -1.618  H54  VK7  54  
VK7  H55  H9   H  0  1  N  N  N  -29.596   -6.580  -22.942  -3.240   3.865  -0.297  H55  VK7  55  
VK7  H56  H10  H  0  1  N  N  N  -27.725  -10.099  -24.445   0.315   4.958   1.799  H56  VK7  56  
VK7  H57  H11  H  0  1  N  N  N  -26.669   -8.773  -26.252   1.595   3.324   0.476  H57  VK7  57  
VK7  H58  H12  H  0  1  N  N  N  -24.179   -4.533  -27.205   0.919  -2.167  -1.151  H58  VK7  58  
VK7  H59  H13  H  0  1  N  N  N  -22.864   -5.365  -26.307   1.191  -1.075  -2.550  H59  VK7  59  
VK7  H61  H14  H  0  1  N  N  N  -22.657   -3.623  -24.739   3.342  -0.520  -1.851  H61  VK7  60  
VK7  H60  H15  H  0  1  N  N  N  -23.300   -2.651  -26.106   3.242  -2.048  -0.933  H60  VK7  61  
VK7  H62  H16  H  0  1  N  N  N  -24.191   -0.826  -25.616   5.297  -0.105  -0.805  H62  VK7  62  
VK7  H64  H17  H  0  1  N  N  N  -23.889   -0.561  -22.579   5.679  -1.889   1.642  H64  VK7  63  
VK7  H63  H18  H  0  1  N  N  N  -22.779   -1.459  -23.669   4.913  -2.377   0.111  H63  VK7  64  
VK7  H1   H19  H  0  1  N  N  N  -22.275    0.619  -24.893   7.286  -3.091   0.186  H1   VK7  65  
VK7  H2   H20  H  0  1  N  N  N  -21.912    0.801  -23.144   7.022  -1.888  -1.099  H2   VK7  66  
VK7  H3   H21  H  0  1  N  N  N  -24.048    1.952  -22.801   8.107  -1.300   1.692  H3   VK7  67  
VK7  H4   H22  H  0  1  N  N  N  -24.460    1.696  -25.810   8.491   0.972   0.777  H4   VK7  68  
VK7  H5   H23  H  0  1  N  N  N  -25.532    2.547  -24.647   7.725   0.484  -0.754  H5   VK7  69  
VK7  H71  H24  H  0  1  N  N  N  -25.982    0.433  -23.473   6.117   1.686   0.702  H71  VK7  70  
VK7  H70  H25  H  0  1  N  N  N  -26.380    0.278  -25.218   6.382   0.483   1.987  H70  VK7  71  
VK7  H6   H26  H  0  1  N  N  N  -21.303    4.067  -24.326  11.374  -1.016   0.052  H6   VK7  72  
#   #
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
VK7  O19  S11  DOUB  N  N   1  
VK7  N44  C43  TRIP  N  N   2  
VK7  O20  S11  DOUB  N  N   3  
VK7  S11  C12  SING  N  N   4  
VK7  S11  C10  SING  N  N   5  
VK7  C23  C24  SING  N  N   6  
VK7  C23  C10  SING  N  N   7  
VK7  C43  C1   SING  N  N   8  
VK7  C6   C1   DOUB  Y  N   9  
VK7  C6   C5   SING  Y  N  10  
VK7  C12  C17  DOUB  Y  N  11  
VK7  C12  C13  SING  Y  N  12  
VK7  C17  C16  SING  Y  N  13  
VK7  F38  C36  SING  N  N  14  
VK7  C24  N22  SING  N  N  15  
VK7  C10  C5   SING  N  N  16  
VK7  C10  C9   SING  N  N  17  
VK7  C1   C2   SING  Y  N  18  
VK7  C5   C4   DOUB  Y  N  19  
VK7  C31  C32  SING  N  N  20  
VK7  C31  C30  SING  N  N  21  
VK7  N22  C25  SING  N  N  22  
VK7  N22  C9   SING  N  N  23  
VK7  C13  C14  DOUB  Y  N  24  
VK7  C27  C32  SING  N  N  25  
VK7  C27  C25  SING  N  N  26  
VK7  C27  C28  SING  N  N  27  
VK7  C16  C15  DOUB  Y  N  28  
VK7  C25  O26  DOUB  N  N  29  
VK7  F46  C21  SING  N  N  30  
VK7  O34  C33  DOUB  N  N  31  
VK7  C9   C8   SING  N  N  32  
VK7  C36  F37  SING  N  N  33  
VK7  C36  C21  SING  N  N  34  
VK7  C36  F39  SING  N  N  35  
VK7  O35  C33  SING  N  N  36  
VK7  C33  C30  SING  N  N  37  
VK7  C2   C21  SING  N  N  38  
VK7  C2   C3   DOUB  Y  N  39  
VK7  C29  C30  SING  N  N  40  
VK7  C29  C28  SING  N  N  41  
VK7  C21  C45  SING  N  N  42  
VK7  C14  C15  SING  Y  N  43  
VK7  C15  F18  SING  N  N  44  
VK7  C4   C3   SING  Y  N  45  
VK7  C4   C7   SING  N  N  46  
VK7  C8   C7   SING  N  N  47  
VK7  C45  F41  SING  N  N  48  
VK7  C45  F40  SING  N  N  49  
VK7  C45  F42  SING  N  N  50  
VK7  C3   H47  SING  N  N  51  
VK7  C6   H48  SING  N  N  52  
VK7  C7   H50  SING  N  N  53  
VK7  C7   H49  SING  N  N  54  
VK7  C8   H51  SING  N  N  55  
VK7  C8   H52  SING  N  N  56  
VK7  C9   H53  SING  N  N  57  
VK7  C13  H54  SING  N  N  58  
VK7  C14  H55  SING  N  N  59  
VK7  C16  H56  SING  N  N  60  
VK7  C17  H57  SING  N  N  61  
VK7  C23  H58  SING  N  N  62  
VK7  C23  H59  SING  N  N  63  
VK7  C24  H61  SING  N  N  64  
VK7  C24  H60  SING  N  N  65  
VK7  C27  H62  SING  N  N  66  
VK7  C28  H64  SING  N  N  67  
VK7  C28  H63  SING  N  N  68  
VK7  C29  H1   SING  N  N  69  
VK7  C29  H2   SING  N  N  70  
VK7  C30  H3   SING  N  N  71  
VK7  C31  H4   SING  N  N  72  
VK7  C31  H5   SING  N  N  73  
VK7  C32  H71  SING  N  N  74  
VK7  C32  H70  SING  N  N  75  
VK7  O35  H6   SING  N  N  76  
#   #
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
VK7  SMILES            ACDLabs               12.01  "c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N"  
VK7  InChI             InChI                 1.03   "InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1"  
VK7  InChIKey          InChI                 1.03   SHXNYZOAPQIDHP-MUFCAHJZSA-N  
VK7  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5"  
VK7  SMILES            CACTVS                3.385  "OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5"  
VK7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O"  
VK7  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O"  
#   #
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
VK7  "SYSTEMATIC NAME"  ACDLabs               12.01  "trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid"  
VK7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[[(3~{a}~{R},9~{b}~{R})-8-cyano-9~{b}-(4-fluorophenyl)sulfonyl-7-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VK7  "Create component"  2020-08-19  RCSB  
VK7  "Initial release"   2020-09-16  RCSB  
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