data_KDS
#

_chem_comp.id                                   KDS
_chem_comp.name                                 "4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H22 F3 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-26
_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                       429.435
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KDS
_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       6N5G
_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
KDS  C13  C1   C  0  1  Y  N  N  10.846  84.631  108.116   4.774  -1.000   0.119  C13  KDS   1  
KDS  C17  C2   C  0  1  N  N  N   7.687  89.319  102.501  -1.992   2.938  -0.985  C17  KDS   2  
KDS  C20  C3   C  0  1  Y  N  N   4.858  90.326  100.409  -5.081   0.682  -0.862  C20  KDS   3  
KDS  C21  C4   C  0  1  Y  N  N   3.583  90.801  100.736  -6.195   1.215  -0.217  C21  KDS   4  
KDS  C24  C5   C  0  1  Y  N  N   1.546  89.496   98.017  -8.014  -1.700   0.842  C24  KDS   5  
KDS  C26  C6   C  0  1  Y  N  N   2.915  88.252   96.466  -6.805  -3.650   0.144  C26  KDS   6  
KDS  C28  C7   C  0  1  Y  N  N   3.920  89.288   98.435  -5.917  -1.492  -0.374  C28  KDS   7  
KDS  O01  O1   O  0  1  N  N  N   6.618  85.767  105.604   1.736   2.823   0.194  O01  KDS   8  
KDS  C02  C8   C  0  1  N  N  N   7.423  86.534  105.194   1.030   1.883   0.504  C02  KDS   9  
KDS  N03  N1   N  0  1  N  N  N   8.838  86.418  105.519   1.587   0.698   0.821  N03  KDS  10  
KDS  C04  C9   C  0  1  Y  N  N   9.390  85.357  106.351   2.956   0.486   0.603  C04  KDS  11  
KDS  C05  C10  C  0  1  Y  N  N   9.016  84.046  106.112   3.841   1.554   0.657  C05  KDS  12  
KDS  C06  C11  C  0  1  Y  N  N   9.542  83.025  106.881   5.188   1.346   0.437  C06  KDS  13  
KDS  C07  C12  C  0  1  Y  N  N  10.454  83.323  107.878   5.658   0.069   0.168  C07  KDS  14  
KDS  O08  O2   O  0  1  N  N  N  10.990  82.287  108.641   6.985  -0.136  -0.048  O08  KDS  15  
KDS  C09  C13  C  0  1  N  N  N  12.289  81.962  108.240   7.398  -1.477  -0.320  C09  KDS  16  
KDS  F10  F1   F  0  1  N  N  N  12.519  82.467  106.992   7.063  -2.297   0.762  F10  KDS  17  
KDS  F11  F2   F  0  1  N  N  N  13.177  82.492  109.131   6.754  -1.939  -1.473  F11  KDS  18  
KDS  F12  F3   F  0  1  N  N  N  12.434  80.609  108.192   8.783  -1.506  -0.516  F12  KDS  19  
KDS  C14  C14  C  0  1  Y  N  N  10.314  85.649  107.343   3.426  -0.792   0.333  C14  KDS  20  
KDS  N15  N2   N  0  1  N  N  N   7.020  87.628  104.327  -0.310   2.026   0.529  N15  KDS  21  
KDS  C16  C15  C  0  1  N  N  N   8.032  88.616  103.809  -0.939   3.274   0.076  C16  KDS  22  
KDS  C18  C16  C  0  1  N  N  N   6.283  89.767  102.516  -2.973   1.911  -0.417  C18  KDS  23  
KDS  C19  C17  C  0  1  N  N  N   6.056  90.674  101.302  -4.046   1.599  -1.462  C19  KDS  24  
KDS  N22  N3   N  0  1  Y  N  N   2.553  90.509   99.952  -7.115   0.449   0.318  N22  KDS  25  
KDS  C23  C18  C  0  1  Y  N  N   2.701  89.767   98.815  -7.024  -0.884   0.268  C23  KDS  26  
KDS  C25  C19  C  0  1  Y  N  N   1.666  88.743   96.855  -7.895  -3.054   0.775  C25  KDS  27  
KDS  C27  C20  C  0  1  Y  N  N   4.043  88.516   97.242  -5.827  -2.892  -0.425  C27  KDS  28  
KDS  C29  C21  C  0  1  Y  N  N   5.057  89.576   99.251  -4.924  -0.672  -0.944  C29  KDS  29  
KDS  C30  C22  C  0  1  N  N  N   5.410  88.577  102.565  -2.220   0.627  -0.061  C30  KDS  30  
KDS  C31  C23  C  0  1  N  N  N   5.593  87.881  103.914  -1.170   0.936   1.011  C31  KDS  31  
KDS  H1   H1   H  0  1  N  N  N  11.559  84.854  108.896   5.141  -1.994  -0.092  H1   KDS  32  
KDS  H2   H2   H  0  1  N  N  N   7.836  88.621  101.664  -2.532   3.844  -1.261  H2   KDS  33  
KDS  H3   H3   H  0  1  N  N  N   8.345  90.191  102.373  -1.501   2.525  -1.867  H3   KDS  34  
KDS  H4   H4   H  0  1  N  N  N   3.438  91.402  101.622  -6.303   2.288  -0.155  H4   KDS  35  
KDS  H5   H5   H  0  1  N  N  N   0.581  89.876   98.317  -8.865  -1.254   1.335  H5   KDS  36  
KDS  H6   H6   H  0  1  N  N  N   3.007  87.667   95.563  -6.735  -4.727   0.105  H6   KDS  37  
KDS  H7   H7   H  0  1  N  N  N   9.465  87.104  105.151   1.042  -0.009   1.201  H7   KDS  38  
KDS  H8   H8   H  0  1  N  N  N   8.313  83.821  105.324   3.475   2.549   0.867  H8   KDS  39  
KDS  H9   H9   H  0  1  N  N  N   9.243  82.002  106.705   5.877   2.177   0.479  H9   KDS  40  
KDS  H10  H10  H  0  1  N  N  N  10.619  86.671  107.513   2.738  -1.623   0.291  H10  KDS  41  
KDS  H11  H11  H  0  1  N  N  N   8.979  88.077  103.659  -0.182   3.929  -0.355  H11  KDS  42  
KDS  H12  H12  H  0  1  N  N  N   8.168  89.390  104.579  -1.416   3.770   0.920  H12  KDS  43  
KDS  H13  H13  H  0  1  N  N  N   6.113  90.366  103.423  -3.445   2.315   0.478  H13  KDS  44  
KDS  H14  H14  H  0  1  N  N  N   6.962  90.633  100.679  -3.586   1.113  -2.322  H14  KDS  45  
KDS  H15  H15  H  0  1  N  N  N   5.911  91.700  101.672  -4.523   2.526  -1.781  H15  KDS  46  
KDS  H16  H16  H  0  1  N  N  N   0.794  88.537   96.253  -8.658  -3.677   1.218  H16  KDS  47  
KDS  H17  H17  H  0  1  N  N  N   5.008  88.137   96.940  -4.987  -3.365  -0.911  H17  KDS  48  
KDS  H18  H18  H  0  1  N  N  N   6.041  89.223   98.979  -4.067  -1.103  -1.441  H18  KDS  49  
KDS  H19  H19  H  0  1  N  N  N   4.360  88.884  102.448  -2.924  -0.113   0.322  H19  KDS  50  
KDS  H20  H20  H  0  1  N  N  N   5.682  87.886  101.754  -1.728   0.235  -0.951  H20  KDS  51  
KDS  H21  H21  H  0  1  N  N  N   5.124  88.509  104.685  -0.565   0.048   1.196  H21  KDS  52  
KDS  H22  H22  H  0  1  N  N  N   5.077  86.911  103.867  -1.666   1.242   1.931  H22  KDS  53  
#   #
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
KDS  C26  C25  DOUB  Y  N   1  
KDS  C26  C27  SING  Y  N   2  
KDS  C25  C24  SING  Y  N   3  
KDS  C27  C28  DOUB  Y  N   4  
KDS  C24  C23  DOUB  Y  N   5  
KDS  C28  C23  SING  Y  N   6  
KDS  C28  C29  SING  Y  N   7  
KDS  C23  N22  SING  Y  N   8  
KDS  C29  C20  DOUB  Y  N   9  
KDS  N22  C21  DOUB  Y  N  10  
KDS  C20  C21  SING  Y  N  11  
KDS  C20  C19  SING  N  N  12  
KDS  C19  C18  SING  N  N  13  
KDS  C17  C18  SING  N  N  14  
KDS  C17  C16  SING  N  N  15  
KDS  C18  C30  SING  N  N  16  
KDS  C30  C31  SING  N  N  17  
KDS  C16  N15  SING  N  N  18  
KDS  C31  N15  SING  N  N  19  
KDS  N15  C02  SING  N  N  20  
KDS  C02  N03  SING  N  N  21  
KDS  C02  O01  DOUB  N  N  22  
KDS  N03  C04  SING  N  N  23  
KDS  C05  C04  DOUB  Y  N  24  
KDS  C05  C06  SING  Y  N  25  
KDS  C04  C14  SING  Y  N  26  
KDS  C06  C07  DOUB  Y  N  27  
KDS  F10  C09  SING  N  N  28  
KDS  C14  C13  DOUB  Y  N  29  
KDS  C07  C13  SING  Y  N  30  
KDS  C07  O08  SING  N  N  31  
KDS  F12  C09  SING  N  N  32  
KDS  C09  O08  SING  N  N  33  
KDS  C09  F11  SING  N  N  34  
KDS  C13  H1   SING  N  N  35  
KDS  C17  H2   SING  N  N  36  
KDS  C17  H3   SING  N  N  37  
KDS  C21  H4   SING  N  N  38  
KDS  C24  H5   SING  N  N  39  
KDS  C26  H6   SING  N  N  40  
KDS  N03  H7   SING  N  N  41  
KDS  C05  H8   SING  N  N  42  
KDS  C06  H9   SING  N  N  43  
KDS  C14  H10  SING  N  N  44  
KDS  C16  H11  SING  N  N  45  
KDS  C16  H12  SING  N  N  46  
KDS  C18  H13  SING  N  N  47  
KDS  C19  H14  SING  N  N  48  
KDS  C19  H15  SING  N  N  49  
KDS  C25  H16  SING  N  N  50  
KDS  C27  H17  SING  N  N  51  
KDS  C29  H18  SING  N  N  52  
KDS  C30  H19  SING  N  N  53  
KDS  C30  H20  SING  N  N  54  
KDS  C31  H21  SING  N  N  55  
KDS  C31  H22  SING  N  N  56  
#   #
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
KDS  SMILES            ACDLabs               12.01  "c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3)c4)OC(F)(F)F"  
KDS  InChI             InChI                 1.03   "InChI=1S/C23H22F3N3O2/c24-23(25,26)31-20-7-5-19(6-8-20)28-22(30)29-11-9-16(10-12-29)13-17-14-18-3-1-2-4-21(18)27-15-17/h1-8,14-16H,9-13H2,(H,28,30)"  
KDS  InChIKey          InChI                 1.03   QEMFEXNNXOLBRG-UHFFFAOYSA-N  
KDS  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1"  
KDS  SMILES            CACTVS                3.385  "FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1"  
KDS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F"  
KDS  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)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
KDS  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide"  
KDS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-(quinolin-3-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]piperidine-1-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
KDS  "Create component"  2018-11-26  RCSB  
KDS  "Initial release"   2019-11-20  RCSB  
##
