data_HKM
#

_chem_comp.id                                   HKM
_chem_comp.name                                 "2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-09
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       308.358
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HKM
_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       6E0E
_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
HKM  C18  C1   C  0  1  Y  N  N  41.553  10.940  62.250  -4.901   0.434  -1.725  C18  HKM   1  
HKM  C13  C2   C  0  1  Y  N  N  40.717  15.342  62.825  -0.844  -0.588  -0.254  C13  HKM   2  
HKM  C12  C3   C  0  1  Y  N  N  41.235  15.230  64.131  -1.583  -1.748  -0.073  C12  HKM   3  
HKM  C17  C4   C  0  1  Y  N  N  41.021  12.240  62.164  -3.520   0.412  -1.727  C17  HKM   4  
HKM  C16  C5   C  0  1  Y  N  N  41.846  13.324  61.829  -2.820   0.608  -0.546  C16  HKM   5  
HKM  C15  C6   C  0  1  N  N  N  44.135  14.084  61.206  -2.809   1.033   1.874  C15  HKM   6  
HKM  C11  C7   C  0  1  Y  N  N  40.666  15.951  65.199  -0.907  -2.925   0.218  C11  HKM   7  
HKM  C10  C8   C  0  1  Y  N  N  39.573  16.796  64.939   0.470  -2.908   0.318  C10  HKM   8  
HKM  C8   C9   C  0  1  Y  N  N  39.621  16.218  62.622   0.546  -0.646  -0.137  C8   HKM   9  
HKM  N2   N1   N  0  1  Y  N  N  37.722  17.469  59.782   3.480   1.472  -0.347  N2   HKM  10  
HKM  C6   C10  C  0  1  N  N  N  36.125  18.718  58.253   5.813   2.323  -0.343  C6   HKM  11  
HKM  C1   C11  C  0  1  Y  N  N  38.063  17.134  61.054   2.684   0.458  -0.200  C1   HKM  12  
HKM  C4   C12  C  0  1  Y  N  N  36.068  18.549  60.789   5.083  -0.024   0.079  C4   HKM  13  
HKM  C19  C13  C  0  1  Y  N  N  42.908  10.681  61.987  -5.597   0.657  -0.548  C19  HKM  14  
HKM  C20  C14  C  0  1  Y  N  N  43.737  11.753  61.630  -4.917   0.854   0.635  C20  HKM  15  
HKM  C21  C15  C  0  1  Y  N  N  43.205  13.053  61.552  -3.521   0.828   0.649  C21  HKM  16  
HKM  C3   C16  C  0  1  Y  N  N  36.622  18.258  59.604   4.773   1.242  -0.202  C3   HKM  17  
HKM  S5   S1   S  0  1  Y  N  N  36.911  17.859  62.215   3.586  -0.950   0.155  S5   HKM  18  
HKM  N7   N2   N  0  1  N  N  N  39.084  16.382  61.379   1.303   0.510  -0.315  N7   HKM  19  
HKM  N9   N3   N  0  1  Y  N  N  39.094  16.902  63.675   1.150  -1.790   0.142  N9   HKM  20  
HKM  O14  O1   O  0  1  N  N  N  41.299  14.628  61.741  -1.463   0.586  -0.546  O14  HKM  21  
HKM  N22  N4   N  0  1  N  N  N  44.882  14.939  60.975  -2.244   1.195   2.846  N22  HKM  22  
HKM  H1   H1   H  0  1  N  N  N  40.904  10.122  62.525  -5.442   0.281  -2.647  H1   HKM  23  
HKM  H2   H2   H  0  1  N  N  N  42.080  14.583  64.315  -2.660  -1.736  -0.157  H2   HKM  24  
HKM  H3   H3   H  0  1  N  N  N  39.971  12.404  62.357  -2.984   0.243  -2.649  H3   HKM  25  
HKM  H4   H4   H  0  1  N  N  N  41.062  15.856  66.199  -1.452  -3.846   0.365  H4   HKM  26  
HKM  H5   H5   H  0  1  N  N  N  39.118  17.357  65.741   0.999  -3.822   0.545  H5   HKM  27  
HKM  H6   H6   H  0  1  N  N  N  36.781  18.320  57.465   5.988   2.789   0.627  H6   HKM  28  
HKM  H7   H7   H  0  1  N  N  N  35.100  18.352  58.095   6.742   1.887  -0.710  H7   HKM  29  
HKM  H8   H8   H  0  1  N  N  N  36.132  19.817  58.215   5.461   3.076  -1.049  H8   HKM  30  
HKM  H9   H9   H  0  1  N  N  N  35.179  19.155  60.879   6.078  -0.414   0.233  H9   HKM  31  
HKM  H10  H10  H  0  1  N  N  N  43.302   9.678  62.058  -6.676   0.677  -0.558  H10  HKM  32  
HKM  H11  H11  H  0  1  N  N  N  44.781  11.582  61.415  -5.464   1.028   1.550  H11  HKM  33  
HKM  H12  H12  H  0  1  N  N  N  39.517  15.873  60.635   0.864   1.350  -0.520  H12  HKM  34  
#   #
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
HKM  C6   C3   SING  N  N   1  
HKM  C3   N2   SING  Y  N   2  
HKM  C3   C4   DOUB  Y  N   3  
HKM  N2   C1   DOUB  Y  N   4  
HKM  C4   S5   SING  Y  N   5  
HKM  N22  C15  TRIP  N  N   6  
HKM  C1   N7   SING  N  N   7  
HKM  C1   S5   SING  Y  N   8  
HKM  C15  C21  SING  N  N   9  
HKM  N7   C8   SING  N  N  10  
HKM  C21  C20  DOUB  Y  N  11  
HKM  C21  C16  SING  Y  N  12  
HKM  C20  C19  SING  Y  N  13  
HKM  O14  C16  SING  N  N  14  
HKM  O14  C13  SING  N  N  15  
HKM  C16  C17  DOUB  Y  N  16  
HKM  C19  C18  DOUB  Y  N  17  
HKM  C17  C18  SING  Y  N  18  
HKM  C8   C13  DOUB  Y  N  19  
HKM  C8   N9   SING  Y  N  20  
HKM  C13  C12  SING  Y  N  21  
HKM  N9   C10  DOUB  Y  N  22  
HKM  C12  C11  DOUB  Y  N  23  
HKM  C10  C11  SING  Y  N  24  
HKM  C18  H1   SING  N  N  25  
HKM  C12  H2   SING  N  N  26  
HKM  C17  H3   SING  N  N  27  
HKM  C11  H4   SING  N  N  28  
HKM  C10  H5   SING  N  N  29  
HKM  C6   H6   SING  N  N  30  
HKM  C6   H7   SING  N  N  31  
HKM  C6   H8   SING  N  N  32  
HKM  C4   H9   SING  N  N  33  
HKM  C19  H10  SING  N  N  34  
HKM  C20  H11  SING  N  N  35  
HKM  N7   H12  SING  N  N  36  
#   #
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
HKM  SMILES            ACDLabs               12.01  "c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3"  
HKM  InChI             InChI                 1.03   "InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)"  
HKM  InChIKey          InChI                 1.03   KPJJEXKLZAXHEE-UHFFFAOYSA-N  
HKM  SMILES_CANONICAL  CACTVS                3.385  "Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1"  
HKM  SMILES            CACTVS                3.385  "Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1"  
HKM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N"  
HKM  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N"  
#   #
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
HKM  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile"  
HKM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl]oxybenzenecarbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HKM  "Create component"  2018-07-09  RCSB  
HKM  "Initial release"   2019-07-10  RCSB  
##
