data_KKY
#

_chem_comp.id                                   KKY
_chem_comp.name                                 "6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H28 F N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-02
_chem_comp.pdbx_modified_date                   2019-03-08
_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                       341.466
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KKY
_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       6NGP
_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
KKY  C13  C1   C  0  1  Y  N  N   9.498   5.208  24.111  -0.826  -3.065   0.292  C13  KKY   1  
KKY  C15  C2   C  0  1  Y  N  N   7.584   3.915  24.799  -1.755  -0.859   0.390  C15  KKY   2  
KKY  C17  C3   C  0  1  N  N  N   6.084   3.841  24.971  -2.931   0.052   0.628  C17  KKY   3  
KKY  C22  C4   C  0  1  N  N  S   4.876   3.394  27.116  -4.786   1.309  -0.477  C22  KKY   4  
KKY  C02  C5   C  0  1  Y  N  N  14.409   0.180  23.421   6.008   0.105  -0.819  C02  KKY   5  
KKY  C03  C6   C  0  1  Y  N  N  14.679   0.976  22.299   6.464   1.318  -0.312  C03  KKY   6  
KKY  C04  C7   C  0  1  Y  N  N  13.663   1.761  21.764   5.662   2.025   0.566  C04  KKY   7  
KKY  C05  C8   C  0  1  Y  N  N  12.401   1.735  22.343   4.426   1.493   0.909  C05  KKY   8  
KKY  C06  C9   C  0  1  Y  N  N  12.171   0.921  23.456   4.037   0.284   0.368  C06  KKY   9  
KKY  C07  C10  C  0  1  N  N  N  13.905   2.631  20.545   6.120   3.342   1.137  C07  KKY  10  
KKY  C08  C11  C  0  1  N  N  N  10.790   0.882  24.076   2.697  -0.298   0.737  C08  KKY  11  
KKY  C09  C12  C  0  1  N  N  N  10.753   1.844  25.248   1.895  -0.580  -0.535  C09  KKY  12  
KKY  C11  C13  C  0  1  Y  N  N   9.803   2.968  24.927   0.555  -1.162  -0.167  C11  KKY  13  
KKY  C14  C14  C  0  1  Y  N  N   8.125   5.092  24.294  -1.906  -2.228   0.511  C14  KKY  14  
KKY  C23  C15  C  0  1  N  N  N   3.647   4.132  26.596  -5.547   1.565  -1.801  C23  KKY  15  
KKY  C25  C16  C  0  1  N  N  N   2.951   2.510  28.251  -7.135   1.245  -0.001  C25  KKY  16  
KKY  C12  C17  C  0  1  Y  N  N  10.339   4.146  24.427   0.406  -2.531  -0.047  C12  KKY  17  
KKY  C16  C18  C  0  1  Y  N  N   8.422   2.846  25.114  -0.525  -0.327   0.052  C16  KKY  18  
KKY  C18  C19  C  0  1  N  N  N   5.674   2.769  25.971  -3.677   0.276  -0.688  C18  KKY  19  
KKY  C24  C20  C  0  1  N  N  N   2.537   3.818  27.586  -6.917   2.076  -1.282  C24  KKY  20  
KKY  C26  C21  C  0  1  N  N  N   5.060   2.600  29.358  -5.542   1.214   1.829  C26  KKY  21  
KKY  F13  F1   F  0  1  N  N  N  10.013   6.355  23.626  -0.971  -4.403   0.415  F13  KKY  22  
KKY  N01  N1   N  0  1  Y  N  N  13.173   0.166  23.973   4.820  -0.366  -0.472  N01  KKY  23  
KKY  N02  N2   N  0  1  N  N  N  15.381  -0.593  23.969   6.803  -0.615  -1.702  N02  KKY  24  
KKY  N21  N3   N  0  1  N  N  N   4.407   2.370  28.069  -5.809   0.782   0.451  N21  KKY  25  
KKY  H1   H1   H  0  1  N  N  N   5.719   4.816  25.327  -3.603  -0.404   1.354  H1   KKY  26  
KKY  H2   H2   H  0  1  N  N  N   5.626   3.611  23.997  -2.577   1.009   1.013  H2   KKY  27  
KKY  H3   H3   H  0  1  N  N  N   5.521   4.113  27.642  -4.369   2.240  -0.093  H3   KKY  28  
KKY  H4   H4   H  0  1  N  N  N  15.664   0.980  21.856   7.431   1.703  -0.600  H4   KKY  29  
KKY  H5   H5   H  0  1  N  N  N  11.603   2.339  21.937   3.777   2.020   1.592  H5   KKY  30  
KKY  H6   H6   H  0  1  N  N  N  13.690   2.054  19.634   5.799   4.153   0.484  H6   KKY  31  
KKY  H7   H7   H  0  1  N  N  N  13.246   3.511  20.586   5.685   3.479   2.127  H7   KKY  32  
KKY  H8   H8   H  0  1  N  N  N  14.955   2.959  20.531   7.207   3.346   1.214  H8   KKY  33  
KKY  H9   H9   H  0  1  N  N  N  10.041   1.181  23.328   2.843  -1.228   1.288  H9   KKY  34  
KKY  H10  H10  H  0  1  N  N  N  10.571  -0.137  24.427   2.151   0.411   1.360  H10  KKY  35  
KKY  H11  H11  H  0  1  N  N  N  10.408   1.315  26.149   1.749   0.350  -1.086  H11  KKY  36  
KKY  H12  H12  H  0  1  N  N  N  11.760   2.250  25.424   2.441  -1.289  -1.158  H12  KKY  37  
KKY  H13  H13  H  0  1  N  N  N   7.477   5.918  24.043  -2.867  -2.644   0.775  H13  KKY  38  
KKY  H14  H14  H  0  1  N  N  N   3.835   5.215  26.560  -5.047   2.328  -2.398  H14  KKY  39  
KKY  H15  H15  H  0  1  N  N  N   3.379   3.773  25.591  -5.665   0.642  -2.369  H15  KKY  40  
KKY  H16  H16  H  0  1  N  N  N   2.706   2.538  29.323  -7.593   1.864   0.770  H16  KKY  41  
KKY  H17  H17  H  0  1  N  N  N   2.429   1.665  27.778  -7.774   0.389  -0.218  H17  KKY  42  
KKY  H18  H18  H  0  1  N  N  N  11.405   4.238  24.284   1.250  -3.183  -0.217  H18  KKY  43  
KKY  H19  H19  H  0  1  N  N  N   8.006   1.927  25.501  -0.407   0.743  -0.043  H19  KKY  44  
KKY  H20  H20  H  0  1  N  N  N   5.053   2.017  25.463  -2.980   0.641  -1.444  H20  KKY  45  
KKY  H21  H21  H  0  1  N  N  N   6.575   2.287  26.377  -4.115  -0.664  -1.022  H21  KKY  46  
KKY  H22  H22  H  0  1  N  N  N   2.449   4.620  28.334  -6.867   3.140  -1.048  H22  KKY  47  
KKY  H23  H23  H  0  1  N  N  N   1.577   3.698  27.063  -7.703   1.877  -2.009  H23  KKY  48  
KKY  H24  H24  H  0  1  N  N  N   4.721   1.844  30.081  -5.663   2.295   1.901  H24  KKY  49  
KKY  H25  H25  H  0  1  N  N  N   6.151   2.526  29.235  -6.243   0.724   2.506  H25  KKY  50  
KKY  H26  H26  H  0  1  N  N  N   4.800   3.603  29.727  -4.523   0.943   2.104  H26  KKY  51  
KKY  H27  H27  H  0  1  N  N  N  15.010  -1.091  24.753   6.488  -1.459  -2.061  H27  KKY  52  
KKY  H28  H28  H  0  1  N  N  N  15.712  -1.245  23.287   7.674  -0.274  -1.960  H28  KKY  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
KKY  C07  C04  SING  N  N   1  
KKY  C04  C03  DOUB  Y  N   2  
KKY  C04  C05  SING  Y  N   3  
KKY  C03  C02  SING  Y  N   4  
KKY  C05  C06  DOUB  Y  N   5  
KKY  C02  N02  SING  N  N   6  
KKY  C02  N01  DOUB  Y  N   7  
KKY  C06  N01  SING  Y  N   8  
KKY  C06  C08  SING  N  N   9  
KKY  F13  C13  SING  N  N  10  
KKY  C08  C09  SING  N  N  11  
KKY  C13  C14  DOUB  Y  N  12  
KKY  C13  C12  SING  Y  N  13  
KKY  C14  C15  SING  Y  N  14  
KKY  C12  C11  DOUB  Y  N  15  
KKY  C15  C17  SING  N  N  16  
KKY  C15  C16  DOUB  Y  N  17  
KKY  C11  C16  SING  Y  N  18  
KKY  C11  C09  SING  N  N  19  
KKY  C17  C18  SING  N  N  20  
KKY  C18  C22  SING  N  N  21  
KKY  C23  C22  SING  N  N  22  
KKY  C23  C24  SING  N  N  23  
KKY  C22  N21  SING  N  N  24  
KKY  C24  C25  SING  N  N  25  
KKY  N21  C25  SING  N  N  26  
KKY  N21  C26  SING  N  N  27  
KKY  C17  H1   SING  N  N  28  
KKY  C17  H2   SING  N  N  29  
KKY  C22  H3   SING  N  N  30  
KKY  C03  H4   SING  N  N  31  
KKY  C05  H5   SING  N  N  32  
KKY  C07  H6   SING  N  N  33  
KKY  C07  H7   SING  N  N  34  
KKY  C07  H8   SING  N  N  35  
KKY  C08  H9   SING  N  N  36  
KKY  C08  H10  SING  N  N  37  
KKY  C09  H11  SING  N  N  38  
KKY  C09  H12  SING  N  N  39  
KKY  C14  H13  SING  N  N  40  
KKY  C23  H14  SING  N  N  41  
KKY  C23  H15  SING  N  N  42  
KKY  C25  H16  SING  N  N  43  
KKY  C25  H17  SING  N  N  44  
KKY  C12  H18  SING  N  N  45  
KKY  C16  H19  SING  N  N  46  
KKY  C18  H20  SING  N  N  47  
KKY  C18  H21  SING  N  N  48  
KKY  C24  H22  SING  N  N  49  
KKY  C24  H23  SING  N  N  50  
KKY  C26  H24  SING  N  N  51  
KKY  C26  H25  SING  N  N  52  
KKY  C26  H26  SING  N  N  53  
KKY  N02  H27  SING  N  N  54  
KKY  N02  H28  SING  N  N  55  
#   #
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
KKY  SMILES            ACDLabs               12.01  "c3(cc(CCC1N(CCC1)C)cc(CCc2cc(cc(N)n2)C)c3)F"  
KKY  InChI             InChI                 1.03   "InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m1/s1"  
KKY  InChIKey          InChI                 1.03   LLEZATCTDGWSJC-HXUWFJFHSA-N  
KKY  SMILES_CANONICAL  CACTVS                3.385  "CN1CCC[C@@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2"  
KKY  SMILES            CACTVS                3.385  "CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2"  
KKY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3C"  
KKY  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3C"  
#   #
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
KKY  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine"  
KKY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-[2-[3-fluoranyl-5-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KKY  "Create component"  2019-01-02  RCSB  
KKY  "Initial release"   2019-03-13  RCSB  
##
