data_LB8
#

_chem_comp.id                                   LB8
_chem_comp.name                                 "~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H32 F3 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-02
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       555.591
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LB8
_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       6SFK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
LB8  N1   N1   N  0  1  Y  N  N  -2.525  35.677  22.529   -5.709   2.107  -0.694  N1   LB8   1  
LB8  C2   C1   C  0  1  Y  N  N  -5.181  40.237  16.531    1.796   3.024   1.548  C2   LB8   2  
LB8  O2   O1   O  0  1  N  N  N  -0.417  40.573  16.019    1.880  -1.423  -0.087  O2   LB8   3  
LB8  N3   N2   N  0  1  N  N  N  -1.635  42.126  14.943    3.799  -0.600   0.669  N3   LB8   4  
LB8  C4   C2   C  0  1  Y  N  N  -2.786  40.535  16.392    1.773   0.775   0.699  C4   LB8   5  
LB8  N4   N3   N  0  1  N  N  N  -0.525  44.863  15.256    4.898  -4.030   1.474  N4   LB8   6  
LB8  C5   C3   C  0  1  Y  N  N  -2.645  39.673  17.467    0.411   0.894   0.422  C5   LB8   7  
LB8  C6   C4   C  0  1  Y  N  N  -3.765  39.101  18.081   -0.247   2.081   0.705  C6   LB8   8  
LB8  C18  C5   C  0  1  N  N  N  -1.518  41.085  15.777    2.483  -0.487   0.400  C18  LB8   9  
LB8  C19  C6   C  0  1  N  N  S  -0.486  42.659  14.208    4.503  -1.851   0.373  C19  LB8  10  
LB8  C28  C7   C  0  1  N  N  N  -0.598  44.189  14.119    4.333  -2.807   1.525  C28  LB8  11  
LB8  O1   O2   O  0  1  N  N  N  -0.793  44.731  13.031    3.688  -2.477   2.497  O1   LB8  12  
LB8  C20  C8   C  0  1  N  N  N  -0.411  41.955  12.840    5.990  -1.562   0.165  C20  LB8  13  
LB8  C21  C9   C  0  1  N  N  N   0.815  42.065  11.913    6.172  -0.691  -1.080  C21  LB8  14  
LB8  C22  C10  C  0  1  N  N  N   2.187  41.657  12.500    7.660  -0.402  -1.288  C22  LB8  15  
LB8  C27  C11  C  0  1  N  N  N   3.278  41.863  11.462    8.183   0.442  -0.124  C27  LB8  16  
LB8  C26  C12  C  0  1  N  N  N   4.653  41.418  11.959    9.671   0.730  -0.333  C26  LB8  17  
LB8  C25  C13  C  0  1  N  N  N   4.641  39.975  12.435    9.864   1.495  -1.644  C25  LB8  18  
LB8  C24  C14  C  0  1  N  N  N   3.588  39.774  13.506    9.340   0.651  -2.808  C24  LB8  19  
LB8  C23  C15  C  0  1  N  N  N   2.213  40.206  12.995    7.852   0.362  -2.600  C23  LB8  20  
LB8  C3   C16  C  0  1  Y  N  N  -4.067  40.811  15.923    2.462   1.849   1.265  C3   LB8  21  
LB8  C1   C17  C  0  1  Y  N  N  -5.060  39.386  17.620    0.447   3.143   1.273  C1   LB8  22  
LB8  C    C18  C  0  1  N  N  N  -6.294  38.827  18.322   -0.274   4.427   1.590  C    LB8  23  
LB8  N    N4   N  0  1  N  N  N  -3.613  38.287  19.247   -1.613   2.205   0.429  N    LB8  24  
LB8  C7   C19  C  0  1  N  N  N  -3.031  38.684  20.384   -2.393   1.107   0.376  C7   LB8  25  
LB8  O    O3   O  0  1  N  N  N  -2.662  39.835  20.576   -1.932   0.020   0.666  O    LB8  26  
LB8  C8   C20  C  0  1  Y  N  N  -2.866  37.640  21.452   -3.804   1.225  -0.033  C8   LB8  27  
LB8  C16  C21  C  0  1  Y  N  N  -2.484  37.925  22.758   -4.717   0.194  -0.133  C16  LB8  28  
LB8  C17  C22  C  0  1  N  N  N  -2.301  39.236  23.453   -4.455  -1.262   0.157  C17  LB8  29  
LB8  F2   F1   F  0  1  N  N  N  -2.276  39.114  24.782   -4.024  -1.900  -1.011  F2   LB8  30  
LB8  F1   F2   F  0  1  N  N  N  -1.141  39.874  23.112   -3.464  -1.370   1.140  F1   LB8  31  
LB8  F    F3   F  0  1  N  N  N  -3.280  40.068  23.183   -5.631  -1.866   0.612  F    LB8  32  
LB8  N2   N5   N  0  1  Y  N  N  -2.272  36.726  23.367   -5.884   0.728  -0.537  N2   LB8  33  
LB8  C9   C23  C  0  1  Y  N  N  -2.897  36.237  21.385   -4.476   2.414  -0.397  C9   LB8  34  
LB8  C10  C24  C  0  1  Y  N  N  -1.708  36.452  24.649   -7.074   0.022  -0.762  C10  LB8  35  
LB8  C15  C25  C  0  1  Y  N  N  -2.498  35.922  25.664   -7.031  -1.267  -1.275  C15  LB8  36  
LB8  C14  C26  C  0  1  Y  N  N  -1.935  35.660  26.908   -8.206  -1.960  -1.495  C14  LB8  37  
LB8  C13  C27  C  0  1  Y  N  N  -0.605  35.948  27.147   -9.422  -1.371  -1.205  C13  LB8  38  
LB8  C12  C28  C  0  1  Y  N  N   0.176  36.495  26.141   -9.468  -0.087  -0.694  C12  LB8  39  
LB8  C11  C29  C  0  1  Y  N  N  -0.369  36.741  24.887   -8.297   0.609  -0.466  C11  LB8  40  
LB8  H1   H1   H  0  1  N  N  N  -6.165  40.460  16.145    2.330   3.853   1.989  H1   LB8  41  
LB8  H2   H2   H  0  1  N  N  N  -2.532  42.551  14.819    4.280   0.147   1.058  H2   LB8  42  
LB8  H3   H3   H  0  1  N  N  N  -0.630  45.857  15.255    5.414  -4.294   0.697  H3   LB8  43  
LB8  H4   H4   H  0  1  N  N  N  -0.365  44.378  16.116    4.789  -4.646   2.216  H4   LB8  44  
LB8  H5   H5   H  0  1  N  N  N  -1.657  39.439  17.836   -0.128   0.065  -0.011  H5   LB8  45  
LB8  H6   H6   H  0  1  N  N  N   0.433  42.418  14.762    4.089  -2.295  -0.532  H6   LB8  46  
LB8  H7   H7   H  0  1  N  N  N  -1.267  42.328  12.258    6.384  -1.037   1.036  H7   LB8  47  
LB8  H8   H8   H  0  1  N  N  N  -0.545  40.882  13.042    6.528  -2.501   0.033  H8   LB8  48  
LB8  H9   H9   H  0  1  N  N  N   0.892  43.114  11.590    5.778  -1.215  -1.951  H9   LB8  49  
LB8  H10  H10  H  0  1  N  N  N   0.626  41.425  11.038    5.634   0.248  -0.948  H10  LB8  50  
LB8  H11  H11  H  0  1  N  N  N   2.398  42.314  13.357    8.210  -1.342  -1.332  H11  LB8  51  
LB8  H12  H12  H  0  1  N  N  N   3.324  42.932  11.207    7.633   1.382  -0.081  H12  LB8  52  
LB8  H13  H13  H  0  1  N  N  N   3.023  41.282  10.563    8.046  -0.103   0.810  H13  LB8  53  
LB8  H14  H14  H  0  1  N  N  N   5.378  41.516  11.137   10.044   1.332   0.497  H14  LB8  54  
LB8  H15  H15  H  0  1  N  N  N   4.957  42.066  12.794   10.221  -0.210  -0.376  H15  LB8  55  
LB8  H16  H16  H  0  1  N  N  N   4.420  39.315  11.583    9.314   2.435  -1.600  H16  LB8  56  
LB8  H17  H17  H  0  1  N  N  N   5.629  39.723  12.848   10.924   1.701  -1.792  H17  LB8  57  
LB8  H18  H18  H  0  1  N  N  N   3.553  38.710  13.784    9.477   1.196  -3.742  H18  LB8  58  
LB8  H19  H19  H  0  1  N  N  N   3.851  40.375  14.389    9.890  -0.289  -2.851  H19  LB8  59  
LB8  H20  H20  H  0  1  N  N  N   1.486  40.102  13.814    7.479  -0.239  -3.429  H20  LB8  60  
LB8  H21  H21  H  0  1  N  N  N   1.925  39.547  12.163    7.302   1.302  -2.556  H21  LB8  61  
LB8  H22  H22  H  0  1  N  N  N  -4.198  41.475  15.081    3.517   1.761   1.480  H22  LB8  62  
LB8  H23  H23  H  0  1  N  N  N  -6.571  37.865  17.866   -0.226   5.094   0.729  H23  LB8  63  
LB8  H24  H24  H  0  1  N  N  N  -6.072  38.677  19.389   -1.317   4.210   1.824  H24  LB8  64  
LB8  H25  H25  H  0  1  N  N  N  -7.128  39.536  18.217    0.198   4.907   2.448  H25  LB8  65  
LB8  H26  H26  H  0  1  N  N  N  -3.968  37.353  19.210   -1.999   3.082   0.276  H26  LB8  66  
LB8  H27  H27  H  0  1  N  N  N  -3.189  35.680  20.507   -4.044   3.403  -0.425  H27  LB8  67  
LB8  H28  H28  H  0  1  N  N  N  -3.543  35.715  25.487   -6.081  -1.728  -1.502  H28  LB8  68  
LB8  H29  H29  H  0  1  N  N  N  -2.541  35.229  27.692   -8.173  -2.963  -1.895  H29  LB8  69  
LB8  H30  H30  H  0  1  N  N  N  -0.174  35.747  28.117  -10.340  -1.915  -1.379  H30  LB8  70  
LB8  H31  H31  H  0  1  N  N  N   1.212  36.731  26.333  -10.420   0.371  -0.469  H31  LB8  71  
LB8  H32  H32  H  0  1  N  N  N   0.245  37.155  24.101   -8.333   1.610  -0.062  H32  LB8  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
LB8  C27  C26  SING  N  N   1  
LB8  C27  C22  SING  N  N   2  
LB8  C21  C22  SING  N  N   3  
LB8  C21  C20  SING  N  N   4  
LB8  C26  C25  SING  N  N   5  
LB8  C25  C24  SING  N  N   6  
LB8  C22  C23  SING  N  N   7  
LB8  C20  C19  SING  N  N   8  
LB8  C23  C24  SING  N  N   9  
LB8  O1   C28  DOUB  N  N  10  
LB8  C28  C19  SING  N  N  11  
LB8  C28  N4   SING  N  N  12  
LB8  C19  N3   SING  N  N  13  
LB8  N3   C18  SING  N  N  14  
LB8  C18  O2   DOUB  N  N  15  
LB8  C18  C4   SING  N  N  16  
LB8  C3   C4   DOUB  Y  N  17  
LB8  C3   C2   SING  Y  N  18  
LB8  C4   C5   SING  Y  N  19  
LB8  C2   C1   DOUB  Y  N  20  
LB8  C5   C6   DOUB  Y  N  21  
LB8  C1   C6   SING  Y  N  22  
LB8  C1   C    SING  N  N  23  
LB8  C6   N    SING  N  N  24  
LB8  N    C7   SING  N  N  25  
LB8  C7   O    DOUB  N  N  26  
LB8  C7   C8   SING  N  N  27  
LB8  C9   C8   SING  Y  N  28  
LB8  C9   N1   DOUB  Y  N  29  
LB8  C8   C16  DOUB  Y  N  30  
LB8  N1   N2   SING  Y  N  31  
LB8  C16  N2   SING  Y  N  32  
LB8  C16  C17  SING  N  N  33  
LB8  F1   C17  SING  N  N  34  
LB8  F    C17  SING  N  N  35  
LB8  N2   C10  SING  N  N  36  
LB8  C17  F2   SING  N  N  37  
LB8  C10  C11  DOUB  Y  N  38  
LB8  C10  C15  SING  Y  N  39  
LB8  C11  C12  SING  Y  N  40  
LB8  C15  C14  DOUB  Y  N  41  
LB8  C12  C13  DOUB  Y  N  42  
LB8  C14  C13  SING  Y  N  43  
LB8  C2   H1   SING  N  N  44  
LB8  N3   H2   SING  N  N  45  
LB8  N4   H3   SING  N  N  46  
LB8  N4   H4   SING  N  N  47  
LB8  C5   H5   SING  N  N  48  
LB8  C19  H6   SING  N  N  49  
LB8  C20  H7   SING  N  N  50  
LB8  C20  H8   SING  N  N  51  
LB8  C21  H9   SING  N  N  52  
LB8  C21  H10  SING  N  N  53  
LB8  C22  H11  SING  N  N  54  
LB8  C27  H12  SING  N  N  55  
LB8  C27  H13  SING  N  N  56  
LB8  C26  H14  SING  N  N  57  
LB8  C26  H15  SING  N  N  58  
LB8  C25  H16  SING  N  N  59  
LB8  C25  H17  SING  N  N  60  
LB8  C24  H18  SING  N  N  61  
LB8  C24  H19  SING  N  N  62  
LB8  C23  H20  SING  N  N  63  
LB8  C23  H21  SING  N  N  64  
LB8  C3   H22  SING  N  N  65  
LB8  C    H23  SING  N  N  66  
LB8  C    H24  SING  N  N  67  
LB8  C    H25  SING  N  N  68  
LB8  N    H26  SING  N  N  69  
LB8  C9   H27  SING  N  N  70  
LB8  C15  H28  SING  N  N  71  
LB8  C14  H29  SING  N  N  72  
LB8  C13  H30  SING  N  N  73  
LB8  C12  H31  SING  N  N  74  
LB8  C11  H32  SING  N  N  75  
#   #
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
LB8  InChI             InChI                 1.03   "InChI=1S/C29H32F3N5O3/c1-18-12-14-20(27(39)35-23(26(33)38)15-13-19-8-4-2-5-9-19)16-24(18)36-28(40)22-17-34-37(25(22)29(30,31)32)21-10-6-3-7-11-21/h3,6-7,10-12,14,16-17,19,23H,2,4-5,8-9,13,15H2,1H3,(H2,33,38)(H,35,39)(H,36,40)/t23-/m0/s1"  
LB8  InChIKey          InChI                 1.03   ARAZWGAZTSHNHP-QHCPKHFHSA-N  
LB8  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O"  
LB8  SMILES            CACTVS                3.385  "Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[CH](CCC4CCCCC4)C(N)=O"  
LB8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N"  
LB8  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)NC(CCC4CCCCC4)C(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          LB8
_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       "~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LB8  "Create component"  2019-08-02  PDBE  
LB8  "Initial release"   2019-09-11  RCSB  
##
