data_KMA
#

_chem_comp.id                                   KMA
_chem_comp.name                                 "6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H26 F N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-03
_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                       327.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KMA
_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       6NG4
_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
KMA  F13  F1   F  0  1  N  N  N  125.316  242.875  358.897   1.152   4.621   0.312  F13  KMA   1  
KMA  C13  C1   C  0  1  Y  N  N  124.423  243.688  358.307   1.062   3.273   0.284  C13  KMA   2  
KMA  C12  C2   C  0  1  Y  N  N  123.075  243.497  358.570  -0.128   2.665  -0.078  C12  KMA   3  
KMA  C14  C3   C  0  1  Y  N  N  124.832  244.701  357.440   2.162   2.499   0.611  C14  KMA   4  
KMA  C15  C4   C  0  1  Y  N  N  123.885  245.532  356.841   2.071   1.120   0.577  C15  KMA   5  
KMA  C17  C5   C  0  1  N  N  N  124.317  246.637  355.894   3.270   0.277   0.928  C17  KMA   6  
KMA  C18  C6   C  0  1  N  N  N  125.321  246.107  354.878   4.089   0.004  -0.335  C18  KMA   7  
KMA  C22  C7   C  0  1  N  N  R  125.714  247.162  353.839   5.306  -0.852   0.021  C22  KMA   8  
KMA  C23  C8   C  0  1  N  N  N  126.589  248.263  354.423   6.215  -1.036  -1.213  C23  KMA   9  
KMA  C24  C9   C  0  1  N  N  N  126.316  249.473  353.539   6.738  -2.484  -1.113  C24  KMA  10  
KMA  C25  C10  C  0  1  N  N  N  124.998  249.189  352.823   6.101  -3.053   0.173  C25  KMA  11  
KMA  N21  N1   N  0  1  N  N  N  124.538  247.857  353.266   4.883  -2.229   0.383  N21  KMA  12  
KMA  C16  C11  C  0  1  Y  N  N  122.529  245.336  357.106   0.882   0.515   0.215  C16  KMA  13  
KMA  C11  C12  C  0  1  Y  N  N  122.132  244.319  357.973  -0.218   1.287  -0.107  C11  KMA  14  
KMA  C09  C13  C  0  1  N  N  N  120.682  244.060  358.296  -1.514   0.625  -0.500  C09  KMA  15  
KMA  C08  C14  C  0  1  N  N  N  119.696  244.793  357.397  -2.365   0.389   0.749  C08  KMA  16  
KMA  C06  C15  C  0  1  Y  N  N  118.413  244.237  357.946  -3.661  -0.273   0.356  C06  KMA  17  
KMA  C05  C16  C  0  1  Y  N  N  117.757  244.885  358.983  -4.028  -1.462   0.955  C05  KMA  18  
KMA  N01  N2   N  0  1  Y  N  N  117.959  243.068  357.479  -4.432   0.294  -0.552  N01  KMA  19  
KMA  C02  C17  C  0  1  Y  N  N  116.833  242.519  357.967  -5.579  -0.252  -0.928  C02  KMA  20  
KMA  N02  N3   N  0  1  N  N  N  116.422  241.348  357.441  -6.361   0.380  -1.888  N02  KMA  21  
KMA  C03  C18  C  0  1  Y  N  N  116.128  243.138  358.997  -6.008  -1.452  -0.370  C03  KMA  22  
KMA  C04  C19  C  0  1  Y  N  N  116.602  244.339  359.514  -5.223  -2.067   0.589  C04  KMA  23  
KMA  C07  C20  C  0  1  N  N  N  115.891  245.063  360.635  -5.655  -3.365   1.221  C07  KMA  24  
KMA  H1   H1   H  0  1  N  N  N  122.760  242.709  359.239  -0.985   3.269  -0.338  H1   KMA  25  
KMA  H2   H2   H  0  1  N  N  N  125.882  244.842  357.232   3.091   2.972   0.893  H2   KMA  26  
KMA  H3   H3   H  0  1  N  N  N  124.782  247.449  356.473   3.887   0.807   1.654  H3   KMA  27  
KMA  H4   H4   H  0  1  N  N  N  123.435  247.024  355.363   2.936  -0.668   1.356  H4   KMA  28  
KMA  H5   H5   H  0  1  N  N  N  124.875  245.247  354.357   3.472  -0.525  -1.061  H5   KMA  29  
KMA  H6   H6   H  0  1  N  N  N  126.226  245.783  355.412   4.423   0.950  -0.763  H6   KMA  30  
KMA  H7   H7   H  0  1  N  N  N  126.269  246.665  353.030   5.864  -0.396   0.839  H7   KMA  31  
KMA  H8   H8   H  0  1  N  N  N  127.651  247.981  354.379   5.640  -0.903  -2.130  H8   KMA  32  
KMA  H9   H9   H  0  1  N  N  N  126.308  248.472  355.466   7.044  -0.329  -1.181  H9   KMA  33  
KMA  H10  H10  H  0  1  N  N  N  127.127  249.602  352.807   6.420  -3.062  -1.981  H10  KMA  34  
KMA  H11  H11  H  0  1  N  N  N  126.228  250.382  354.153   7.825  -2.489  -1.034  H11  KMA  35  
KMA  H12  H12  H  0  1  N  N  N  125.153  249.191  351.734   5.833  -4.100   0.033  H12  KMA  36  
KMA  H13  H13  H  0  1  N  N  N  124.252  249.953  353.089   6.784  -2.943   1.015  H13  KMA  37  
KMA  H14  H14  H  0  1  N  N  N  123.824  247.953  353.960   4.128  -2.542  -0.208  H14  KMA  38  
KMA  H16  H16  H  0  1  N  N  N  121.789  245.970  356.641   0.812  -0.563   0.189  H16  KMA  39  
KMA  H17  H17  H  0  1  N  N  N  120.500  244.374  359.334  -2.056   1.269  -1.193  H17  KMA  40  
KMA  H18  H18  H  0  1  N  N  N  120.496  242.980  358.201  -1.303  -0.330  -0.982  H18  KMA  41  
KMA  H19  H19  H  0  1  N  N  N  119.836  244.536  356.337  -1.824  -0.255   1.441  H19  KMA  42  
KMA  H20  H20  H  0  1  N  N  N  119.758  245.884  357.521  -2.577   1.344   1.230  H20  KMA  43  
KMA  H21  H21  H  0  1  N  N  N  118.147  245.813  359.374  -3.392  -1.916   1.699  H21  KMA  44  
KMA  H22  H22  H  0  1  N  N  N  117.061  241.059  356.728  -6.066   1.217  -2.280  H22  KMA  45  
KMA  H23  H23  H  0  1  N  N  N  116.388  240.653  358.160  -7.202  -0.016  -2.166  H23  KMA  46  
KMA  H24  H24  H  0  1  N  N  N  115.226  242.691  359.389  -6.944  -1.895  -0.678  H24  KMA  47  
KMA  H25  H25  H  0  1  N  N  N  115.153  245.760  360.212  -6.248  -3.156   2.111  H25  KMA  48  
KMA  H26  H26  H  0  1  N  N  N  115.378  244.331  361.277  -6.253  -3.934   0.510  H26  KMA  49  
KMA  H27  H27  H  0  1  N  N  N  116.625  245.624  361.233  -4.774  -3.943   1.500  H27  KMA  50  
#   #
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
KMA  C25  N21  SING  N  N   1  
KMA  C25  C24  SING  N  N   2  
KMA  N21  C22  SING  N  N   3  
KMA  C24  C23  SING  N  N   4  
KMA  C22  C23  SING  N  N   5  
KMA  C22  C18  SING  N  N   6  
KMA  C18  C17  SING  N  N   7  
KMA  C17  C15  SING  N  N   8  
KMA  C15  C16  DOUB  Y  N   9  
KMA  C15  C14  SING  Y  N  10  
KMA  C16  C11  SING  Y  N  11  
KMA  C08  C06  SING  N  N  12  
KMA  C08  C09  SING  N  N  13  
KMA  C14  C13  DOUB  Y  N  14  
KMA  N02  C02  SING  N  N  15  
KMA  N01  C06  DOUB  Y  N  16  
KMA  N01  C02  SING  Y  N  17  
KMA  C06  C05  SING  Y  N  18  
KMA  C02  C03  DOUB  Y  N  19  
KMA  C11  C09  SING  N  N  20  
KMA  C11  C12  DOUB  Y  N  21  
KMA  C13  C12  SING  Y  N  22  
KMA  C13  F13  SING  N  N  23  
KMA  C05  C04  DOUB  Y  N  24  
KMA  C03  C04  SING  Y  N  25  
KMA  C04  C07  SING  N  N  26  
KMA  C12  H1   SING  N  N  27  
KMA  C14  H2   SING  N  N  28  
KMA  C17  H3   SING  N  N  29  
KMA  C17  H4   SING  N  N  30  
KMA  C18  H5   SING  N  N  31  
KMA  C18  H6   SING  N  N  32  
KMA  C22  H7   SING  N  N  33  
KMA  C23  H8   SING  N  N  34  
KMA  C23  H9   SING  N  N  35  
KMA  C24  H10  SING  N  N  36  
KMA  C24  H11  SING  N  N  37  
KMA  C25  H12  SING  N  N  38  
KMA  C25  H13  SING  N  N  39  
KMA  N21  H14  SING  N  N  40  
KMA  C16  H16  SING  N  N  41  
KMA  C09  H17  SING  N  N  42  
KMA  C09  H18  SING  N  N  43  
KMA  C08  H19  SING  N  N  44  
KMA  C08  H20  SING  N  N  45  
KMA  C05  H21  SING  N  N  46  
KMA  N02  H22  SING  N  N  47  
KMA  N02  H23  SING  N  N  48  
KMA  C03  H24  SING  N  N  49  
KMA  C07  H25  SING  N  N  50  
KMA  C07  H26  SING  N  N  51  
KMA  C07  H27  SING  N  N  52  
#   #
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
KMA  SMILES            ACDLabs               12.01  "Fc1cc(cc(c1)CCC2CCCN2)CCc3cc(cc(n3)N)C"  
KMA  InChI             InChI                 1.03   "InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m0/s1"  
KMA  InChIKey          InChI                 1.03   PTOVOAJZRWYLQM-SFHVURJKSA-N  
KMA  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCCN3)c2)c1"  
KMA  SMILES            CACTVS                3.385  "Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1"  
KMA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3CCCN3"  
KMA  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3"  
#   #
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
KMA  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine"  
KMA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-[2-[3-fluoranyl-5-[2-[(2~{R})-pyrrolidin-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
KMA  "Create component"  2019-01-03  RCSB  
KMA  "Initial release"   2019-03-13  RCSB  
##
