data_KLY
#

_chem_comp.id                                   KLY
_chem_comp.name                                 "6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H20 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                       297.370
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KLY
_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       6NG1
_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
KLY  C15  C1   C  0  1  Y  N  N  123.553  248.590  356.849   2.683   0.846  -0.032  C15  KLY   1  
KLY  C14  C2   C  0  1  Y  N  N  124.479  247.846  357.623   2.843   2.230   0.041  C14  KLY   2  
KLY  C11  C3   C  0  1  Y  N  N  121.744  247.425  357.942   0.350   1.093   0.483  C11  KLY   3  
KLY  C12  C4   C  0  1  Y  N  N  122.655  246.697  358.698   0.512   2.464   0.553  C12  KLY   4  
KLY  C19  C5   C  0  1  N  N  N  124.953  251.122  354.151   5.880  -1.542  -0.875  C19  KLY   5  
KLY  C21  C6   C  0  1  N  N  N  123.426  253.002  354.028   7.251  -3.350  -0.030  C21  KLY   6  
KLY  N20  N1   N  0  1  N  N  N  123.910  251.784  353.368   6.104  -2.472   0.240  N20  KLY   7  
KLY  C18  C7   C  0  1  N  N  N  124.360  250.218  355.144   4.726  -0.680  -0.571  C18  KLY   8  
KLY  C17  C8   C  0  1  N  N  N  124.000  249.450  355.976   3.806   0.007  -0.328  C17  KLY   9  
KLY  C16  C9   C  0  1  Y  N  N  122.200  248.370  357.023   1.427   0.281   0.192  C16  KLY  10  
KLY  C13  C10  C  0  1  Y  N  N  124.015  246.909  358.538   1.757   3.033   0.333  C13  KLY  11  
KLY  F13  F1   F  0  1  N  N  N  124.882  246.199  359.270   1.908   4.373   0.403  F13  KLY  12  
KLY  C09  C11  C  0  1  N  N  N  120.272  247.141  358.159  -1.007   0.483   0.724  C09  KLY  13  
KLY  C08  C12  C  0  1  N  N  N  119.344  247.988  357.304  -1.765   0.385  -0.602  C08  KLY  14  
KLY  C06  C13  C  0  1  Y  N  N  117.995  247.542  357.792  -3.122  -0.225  -0.361  C06  KLY  15  
KLY  C05  C14  C  0  1  Y  N  N  117.308  248.284  358.739  -4.254   0.447  -0.775  C05  KLY  16  
KLY  C04  C15  C  0  1  Y  N  N  116.095  247.821  359.211  -5.502  -0.119  -0.550  C04  KLY  17  
KLY  C07  C16  C  0  1  N  N  N  115.328  248.645  360.219  -6.759   0.586  -0.990  C07  KLY  18  
KLY  C03  C17  C  0  1  Y  N  N  115.588  246.625  358.723  -5.565  -1.346   0.085  C03  KLY  19  
KLY  C02  C18  C  0  1  Y  N  N  116.323  245.908  357.788  -4.383  -1.968   0.476  C02  KLY  20  
KLY  N02  N2   N  0  1  N  N  N  115.872  244.728  357.294  -4.432  -3.201   1.115  N02  KLY  21  
KLY  N01  N3   N  0  1  Y  N  N  117.505  246.373  357.359  -3.212  -1.397   0.239  N01  KLY  22  
KLY  H1   H1   H  0  1  N  N  N  125.540  248.007  357.502   3.813   2.673  -0.131  H1   KLY  23  
KLY  H2   H2   H  0  1  N  N  N  122.303  245.966  359.410  -0.335   3.095   0.781  H2   KLY  24  
KLY  H3   H3   H  0  1  N  N  N  125.599  250.542  353.475   6.767  -0.925  -1.017  H3   KLY  25  
KLY  H4   H4   H  0  1  N  N  N  125.554  251.884  354.669   5.681  -2.107  -1.786  H4   KLY  26  
KLY  H5   H5   H  0  1  N  N  N  122.645  253.469  353.410   7.394  -4.029   0.811  H5   KLY  27  
KLY  H6   H6   H  0  1  N  N  N  123.009  252.744  355.013   7.061  -3.928  -0.934  H6   KLY  28  
KLY  H7   H7   H  0  1  N  N  N  124.261  253.706  354.157   8.147  -2.745  -0.166  H7   KLY  29  
KLY  H8   H8   H  0  1  N  N  N  123.143  251.153  353.250   5.273  -3.011   0.433  H8   KLY  30  
KLY  H10  H10  H  0  1  N  N  N  121.488  248.936  356.441   1.298  -0.790   0.137  H10  KLY  31  
KLY  H11  H11  H  0  1  N  N  N  120.036  247.330  359.217  -0.887  -0.513   1.149  H11  KLY  32  
KLY  H12  H12  H  0  1  N  N  N  120.086  246.082  357.926  -1.569   1.109   1.418  H12  KLY  33  
KLY  H13  H13  H  0  1  N  N  N  119.475  247.772  356.233  -1.885   1.381  -1.027  H13  KLY  34  
KLY  H14  H14  H  0  1  N  N  N  119.501  249.062  357.483  -1.204  -0.241  -1.296  H14  KLY  35  
KLY  H15  H15  H  0  1  N  N  N  117.716  249.215  359.104  -4.170   1.404  -1.268  H15  KLY  36  
KLY  H16  H16  H  0  1  N  N  N  115.618  248.344  361.236  -7.010   0.282  -2.006  H16  KLY  37  
KLY  H17  H17  H  0  1  N  N  N  115.558  249.711  360.072  -7.577   0.323  -0.319  H17  KLY  38  
KLY  H18  H18  H  0  1  N  N  N  114.249  248.480  360.082  -6.599   1.664  -0.962  H18  KLY  39  
KLY  H19  H19  H  0  1  N  N  N  114.633  246.256  359.066  -6.519  -1.815   0.276  H19  KLY  40  
KLY  H20  H20  H  0  1  N  N  N  116.537  244.363  356.642  -5.287  -3.625   1.287  H20  KLY  41  
KLY  H21  H21  H  0  1  N  N  N  115.750  244.078  358.044  -3.610  -3.638   1.389  H21  KLY  42  
#   #
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
KLY  N20  C21  SING  N  N   1  
KLY  N20  C19  SING  N  N   2  
KLY  C19  C18  SING  N  N   3  
KLY  C18  C17  TRIP  N  N   4  
KLY  C17  C15  SING  N  N   5  
KLY  C15  C16  DOUB  Y  N   6  
KLY  C15  C14  SING  Y  N   7  
KLY  C16  C11  SING  Y  N   8  
KLY  N02  C02  SING  N  N   9  
KLY  C08  C06  SING  N  N  10  
KLY  C08  C09  SING  N  N  11  
KLY  N01  C02  DOUB  Y  N  12  
KLY  N01  C06  SING  Y  N  13  
KLY  C14  C13  DOUB  Y  N  14  
KLY  C02  C03  SING  Y  N  15  
KLY  C06  C05  DOUB  Y  N  16  
KLY  C11  C09  SING  N  N  17  
KLY  C11  C12  DOUB  Y  N  18  
KLY  C13  C12  SING  Y  N  19  
KLY  C13  F13  SING  N  N  20  
KLY  C03  C04  DOUB  Y  N  21  
KLY  C05  C04  SING  Y  N  22  
KLY  C04  C07  SING  N  N  23  
KLY  C14  H1   SING  N  N  24  
KLY  C12  H2   SING  N  N  25  
KLY  C19  H3   SING  N  N  26  
KLY  C19  H4   SING  N  N  27  
KLY  C21  H5   SING  N  N  28  
KLY  C21  H6   SING  N  N  29  
KLY  C21  H7   SING  N  N  30  
KLY  N20  H8   SING  N  N  31  
KLY  C16  H10  SING  N  N  32  
KLY  C09  H11  SING  N  N  33  
KLY  C09  H12  SING  N  N  34  
KLY  C08  H13  SING  N  N  35  
KLY  C08  H14  SING  N  N  36  
KLY  C05  H15  SING  N  N  37  
KLY  C07  H16  SING  N  N  38  
KLY  C07  H17  SING  N  N  39  
KLY  C07  H18  SING  N  N  40  
KLY  C03  H19  SING  N  N  41  
KLY  N02  H20  SING  N  N  42  
KLY  N02  H21  SING  N  N  43  
#   #
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
KLY  SMILES            ACDLabs               12.01  "c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC"  
KLY  InChI             InChI                 1.03   "InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)"  
KLY  InChIKey          InChI                 1.03   YNFSNSWWKPMRND-UHFFFAOYSA-N  
KLY  SMILES_CANONICAL  CACTVS                3.385  "CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1"  
KLY  SMILES            CACTVS                3.385  "CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1"  
KLY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC"  
KLY  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC"  
#   #
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
KLY  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine"  
KLY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-[2-[3-fluoranyl-5-[3-(methylamino)prop-1-ynyl]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
KLY  "Create component"  2019-01-02  RCSB  
KLY  "Initial release"   2019-03-13  RCSB  
##
