data_KC4
#

_chem_comp.id                                   KC4
_chem_comp.name                                 "N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H24 F3 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-19
_chem_comp.pdbx_modified_date                   2019-11-15
_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                       451.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KC4
_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       6N3Z
_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
KC4  C10  C1   C  0  1  N  N  N  56.144  12.495  14.865   -3.107  -1.458   0.535  C10  KC4   1  
KC4  C13  C2   C  0  1  N  N  N  57.037  11.529  17.472   -0.226  -1.628   0.029  C13  KC4   2  
KC4  C15  C3   C  0  1  N  N  N  58.091   9.543  18.723    2.047  -1.140  -0.702  C15  KC4   3  
KC4  C20  C4   C  0  1  Y  N  N  61.177   7.005  21.595    6.325   0.331  -2.089  C20  KC4   4  
KC4  C21  C5   C  0  1  Y  N  N  60.806   5.773  21.083    6.743   0.525  -0.780  C21  KC4   5  
KC4  C28  C6   C  0  1  Y  N  N  59.530   6.811  19.359    4.731  -0.506   0.020  C28  KC4   6  
KC4  C01  C7   C  0  1  N  N  N  56.309  11.585   6.524  -10.961   2.276  -0.317  C01  KC4   7  
KC4  N02  N1   N  0  1  N  N  N  56.290  12.028   7.902   -9.791   1.564   0.202  N02  KC4   8  
KC4  C03  C8   C  0  1  N  N  N  55.332  11.453   8.824   -8.680   1.451  -0.554  C03  KC4   9  
KC4  O04  O1   O  0  1  N  N  N  54.547  10.635   8.482   -8.650   1.940  -1.667  O04  KC4  10  
KC4  C05  C9   C  0  1  Y  N  N  55.319  11.932  10.261   -7.501   0.734  -0.031  C05  KC4  11  
KC4  C06  C10  C  0  1  Y  N  N  56.488  12.365  10.859   -6.349   0.616  -0.813  C06  KC4  12  
KC4  C07  C11  C  0  1  Y  N  N  56.446  12.804  12.167   -5.251  -0.054  -0.321  C07  KC4  13  
KC4  C08  C12  C  0  1  Y  N  N  55.238  12.808  12.844   -5.288  -0.612   0.951  C08  KC4  14  
KC4  O09  O2   O  0  1  N  N  N  55.198  13.245  14.166   -4.203  -1.272   1.432  O09  KC4  15  
KC4  C11  C13  C  0  1  N  N  N  55.418  11.364  15.584   -2.289  -2.674   0.975  C11  KC4  16  
KC4  C12  C14  C  0  1  N  N  N  56.381  10.590  16.473   -1.115  -2.874   0.014  C12  KC4  17  
KC4  N14  N2   N  0  1  N  N  N  58.116  10.839  18.099    0.898  -1.820  -0.891  N14  KC4  18  
KC4  O16  O3   O  0  1  N  N  N  57.122   8.859  18.834    2.150  -0.369   0.232  O16  KC4  19  
KC4  N17  N3   N  0  1  N  N  N  59.415   9.228  19.211    3.081  -1.316  -1.548  N17  KC4  20  
KC4  C18  C15  C  0  1  Y  N  N  59.876   8.041  19.878    4.311  -0.696  -1.290  C18  KC4  21  
KC4  C19  C16  C  0  1  Y  N  N  60.714   8.147  20.973    5.111  -0.276  -2.344  C19  KC4  22  
KC4  O22  O4   O  0  1  N  N  N  61.273   4.606  21.664    7.936   1.128  -0.530  O22  KC4  23  
KC4  C23  C17  C  0  1  N  N  N  62.440   4.214  21.006    8.303   1.296   0.841  C23  KC4  24  
KC4  F24  F1   F  0  1  N  N  N  62.876   5.214  20.185    7.342   2.081   1.487  F24  KC4  25  
KC4  F25  F2   F  0  1  N  N  N  63.395   3.967  21.944    8.376   0.044   1.461  F25  KC4  26  
KC4  F26  F3   F  0  1  N  N  N  62.203   3.115  20.235    9.549   1.927   0.916  F26  KC4  27  
KC4  C27  C18  C  0  1  Y  N  N  59.995   5.667  19.968    5.943   0.106   0.273  C27  KC4  28  
KC4  C29  C19  C  0  1  N  N  N  57.785  12.642  16.765   -1.044  -0.413  -0.411  C29  KC4  29  
KC4  C30  C20  C  0  1  N  N  N  56.900  13.422  15.809   -2.218  -0.213   0.549  C30  KC4  30  
KC4  C31  C21  C  0  1  Y  N  N  54.072  12.372  12.241   -6.431  -0.497   1.732  C31  KC4  31  
KC4  C32  C22  C  0  1  Y  N  N  54.112  11.935  10.934   -7.532   0.176   1.250  C32  KC4  32  
KC4  H1   H1   H  0  1  N  N  N  56.867  12.051  14.164   -3.487  -1.622  -0.474  H1   KC4  33  
KC4  H2   H2   H  0  1  N  N  N  56.306  11.927  18.191    0.154  -1.465   1.038  H2   KC4  34  
KC4  H3   H3   H  0  1  N  N  N  61.816   7.071  22.463    6.948   0.657  -2.908  H3   KC4  35  
KC4  H4   H4   H  0  1  N  N  N  58.901   6.746  18.484    4.109  -0.832   0.840  H4   KC4  36  
KC4  H5   H5   H  0  1  N  N  N  57.094  12.126   5.975  -10.689   3.307  -0.542  H5   KC4  37  
KC4  H6   H6   H  0  1  N  N  N  56.515  10.505   6.489  -11.310   1.786  -1.227  H6   KC4  38  
KC4  H7   H7   H  0  1  N  N  N  55.332  11.788   6.060  -11.755   2.263   0.429  H7   KC4  39  
KC4  H8   H8   H  0  1  N  N  N  56.934  12.726   8.215   -9.815   1.174   1.089  H8   KC4  40  
KC4  H9   H9   H  0  1  N  N  N  57.419  12.360  10.312   -6.320   1.049  -1.802  H9   KC4  41  
KC4  H10  H10  H  0  1  N  N  N  57.347  13.141  12.658   -4.360  -0.146  -0.925  H10  KC4  42  
KC4  H11  H11  H  0  1  N  N  N  54.614  11.787  16.204   -1.909  -2.510   1.984  H11  KC4  43  
KC4  H12  H12  H  0  1  N  N  N  54.985  10.681  14.839   -2.922  -3.561   0.965  H12  KC4  44  
KC4  H13  H13  H  0  1  N  N  N  55.828   9.810  17.016   -1.494  -3.037  -0.994  H13  KC4  45  
KC4  H14  H14  H  0  1  N  N  N  57.157  10.123  15.849   -0.532  -3.740   0.328  H14  KC4  46  
KC4  H15  H15  H  0  1  N  N  N  58.996  11.313  18.106    0.816  -2.435  -1.636  H15  KC4  47  
KC4  H16  H16  H  0  1  N  N  N  60.107   9.935  19.064    2.974  -1.872  -2.335  H16  KC4  48  
KC4  H17  H17  H  0  1  N  N  N  61.005   9.120  21.340    4.784  -0.423  -3.362  H17  KC4  49  
KC4  H18  H18  H  0  1  N  N  N  59.729   4.696  19.578    6.271   0.254   1.291  H18  KC4  50  
KC4  H19  H19  H  0  1  N  N  N  58.617  12.202  16.196   -0.411   0.474  -0.401  H19  KC4  51  
KC4  H20  H20  H  0  1  N  N  N  58.184  13.334  17.521   -1.424  -0.576  -1.420  H20  KC4  52  
KC4  H21  H21  H  0  1  N  N  N  57.528  14.102  15.215   -2.801   0.653   0.236  H21  KC4  53  
KC4  H22  H22  H  0  1  N  N  N  56.174  14.008  16.392   -1.839  -0.049   1.558  H22  KC4  54  
KC4  H23  H23  H  0  1  N  N  N  53.141  12.374  12.788   -6.456  -0.932   2.720  H23  KC4  55  
KC4  H24  H24  H  0  1  N  N  N  53.211  11.599  10.442   -8.418   0.269   1.859  H24  KC4  56  
#   #
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
KC4  C01  N02  SING  N  N   1  
KC4  N02  C03  SING  N  N   2  
KC4  O04  C03  DOUB  N  N   3  
KC4  C03  C05  SING  N  N   4  
KC4  C05  C06  DOUB  Y  N   5  
KC4  C05  C32  SING  Y  N   6  
KC4  C06  C07  SING  Y  N   7  
KC4  C32  C31  DOUB  Y  N   8  
KC4  C07  C08  DOUB  Y  N   9  
KC4  C31  C08  SING  Y  N  10  
KC4  C08  O09  SING  N  N  11  
KC4  O09  C10  SING  N  N  12  
KC4  C10  C11  SING  N  N  13  
KC4  C10  C30  SING  N  N  14  
KC4  C11  C12  SING  N  N  15  
KC4  C30  C29  SING  N  N  16  
KC4  C12  C13  SING  N  N  17  
KC4  C29  C13  SING  N  N  18  
KC4  C13  N14  SING  N  N  19  
KC4  N14  C15  SING  N  N  20  
KC4  C15  O16  DOUB  N  N  21  
KC4  C15  N17  SING  N  N  22  
KC4  N17  C18  SING  N  N  23  
KC4  C28  C18  DOUB  Y  N  24  
KC4  C28  C27  SING  Y  N  25  
KC4  C18  C19  SING  Y  N  26  
KC4  C27  C21  DOUB  Y  N  27  
KC4  F24  C23  SING  N  N  28  
KC4  F26  C23  SING  N  N  29  
KC4  C19  C20  DOUB  Y  N  30  
KC4  C23  O22  SING  N  N  31  
KC4  C23  F25  SING  N  N  32  
KC4  C21  C20  SING  Y  N  33  
KC4  C21  O22  SING  N  N  34  
KC4  C10  H1   SING  N  N  35  
KC4  C13  H2   SING  N  N  36  
KC4  C20  H3   SING  N  N  37  
KC4  C28  H4   SING  N  N  38  
KC4  C01  H5   SING  N  N  39  
KC4  C01  H6   SING  N  N  40  
KC4  C01  H7   SING  N  N  41  
KC4  N02  H8   SING  N  N  42  
KC4  C06  H9   SING  N  N  43  
KC4  C07  H10  SING  N  N  44  
KC4  C11  H11  SING  N  N  45  
KC4  C11  H12  SING  N  N  46  
KC4  C12  H13  SING  N  N  47  
KC4  C12  H14  SING  N  N  48  
KC4  N14  H15  SING  N  N  49  
KC4  N17  H16  SING  N  N  50  
KC4  C19  H17  SING  N  N  51  
KC4  C27  H18  SING  N  N  52  
KC4  C29  H19  SING  N  N  53  
KC4  C29  H20  SING  N  N  54  
KC4  C30  H21  SING  N  N  55  
KC4  C30  H22  SING  N  N  56  
KC4  C31  H23  SING  N  N  57  
KC4  C32  H24  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
KC4  SMILES            ACDLabs               12.01  "C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3"  
KC4  InChI             InChI                 1.03   "InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-"  
KC4  InChIKey          InChI                 1.03   JNPWHXLRBKEIPP-RZDIXWSQSA-N  
KC4  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1"  
KC4  SMILES            CACTVS                3.385  "CNC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1"  
KC4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F"  
KC4  SMILES            "OpenEye OEToolkits"  2.0.6  "CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F"  
#   #
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
KC4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide"  
KC4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-methyl-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-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
KC4  "Create component"  2018-11-19  RCSB  
KC4  "Initial release"   2019-11-20  RCSB  
##
