data_EHK
#

_chem_comp.id                                   EHK
_chem_comp.name                                 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-23
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       270.330
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EHK
_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       6G29
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
EHK  C4   C1   C  0  1  N  N  N  -4.837   5.790  -20.530   1.032   2.146  -0.093  C4   EHK   1  
EHK  C8   C2   C  0  1  N  N  N  -3.486   8.168  -19.999  -1.126   0.534  -0.034  C8   EHK   2  
EHK  C10  C3   C  0  1  Y  N  N  -1.456   9.577  -19.582  -3.452  -0.055   0.692  C10  EHK   3  
EHK  N12  N1   N  0  1  Y  N  N  -1.570  11.972  -19.650  -4.432  -2.087   0.043  N12  EHK   4  
EHK  C13  C4   C  0  1  Y  N  N  -2.872  11.863  -19.937  -3.350  -2.443  -0.622  C13  EHK   5  
EHK  C15  C5   C  0  1  N  N  N  -5.301   6.761  -22.795   2.461   0.191   0.020  C15  EHK   6  
EHK  C17  C6   C  0  1  N  N  N  -4.907   7.068  -25.244   4.000  -1.428  -1.097  C17  EHK   7  
EHK  C20  C7   C  0  1  N  N  N  -6.485   7.724  -22.877   2.608  -0.618   1.311  C20  EHK   8  
EHK  C1   C8   C  0  1  N  N  N  -2.994   7.354  -17.566  -2.731   2.500  -0.164  C1   EHK   9  
EHK  C2   C9   C  0  1  N  N  N  -3.556   7.148  -18.947  -1.337   1.930  -0.111  C2   EHK  10  
EHK  C3   C10  C  0  1  N  N  N  -4.242   6.019  -19.246  -0.245   2.747  -0.135  C3   EHK  11  
EHK  O5   O1   O  0  1  N  N  N  -5.423   4.758  -20.849   2.037   2.837  -0.112  O5   EHK  12  
EHK  N6   N2   N  0  1  N  N  N  -4.688   6.812  -21.449   1.132   0.805  -0.025  N6   EHK  13  
EHK  N7   N3   N  0  1  N  N  N  -4.028   7.988  -21.170   0.094   0.050   0.002  N7   EHK  14  
EHK  C9   C11  C  0  1  Y  N  N  -2.823   9.480  -19.820  -2.287  -0.389  -0.005  C9   EHK  15  
EHK  C11  C12  C  0  1  Y  N  N  -0.880  10.833  -19.516  -4.509  -0.942   0.692  C11  EHK  16  
EHK  C14  C13  C  0  1  Y  N  N  -3.539  10.655  -20.020  -2.247  -1.615  -0.674  C14  EHK  17  
EHK  C16  C14  C  0  1  N  N  N  -4.262   7.072  -23.871   2.634  -0.743  -1.182  C16  EHK  18  
EHK  N18  N4   N  0  1  N  N  N  -6.045   8.031  -25.289   4.089  -2.190   0.156  N18  EHK  19  
EHK  C19  C15  C  0  1  N  N  N  -7.085   7.711  -24.270   3.974  -1.306   1.324  C19  EHK  20  
EHK  H1   H1   H  0  1  N  N  N  -0.856   8.689  -19.451  -3.522   0.882   1.225  H1   EHK  21  
EHK  H2   H2   H  0  1  N  N  N  -3.433  12.769  -20.114  -3.330  -3.391  -1.139  H2   EHK  22  
EHK  H3   H3   H  0  1  N  N  N  -5.678   5.743  -22.971   3.223   0.969  -0.012  H3   EHK  23  
EHK  H4   H4   H  0  1  N  N  N  -5.279   6.057  -25.466   4.120  -2.104  -1.944  H4   EHK  24  
EHK  H5   H5   H  0  1  N  N  N  -4.158   7.357  -25.997   4.786  -0.673  -1.120  H5   EHK  25  
EHK  H6   H6   H  0  1  N  N  N  -6.141   8.742  -22.641   2.529   0.049   2.170  H6   EHK  26  
EHK  H7   H7   H  0  1  N  N  N  -7.252   7.418  -22.150   1.820  -1.370   1.361  H7   EHK  27  
EHK  H8   H8   H  0  1  N  N  N  -3.168   6.452  -16.961  -3.119   2.607   0.849  H8   EHK  28  
EHK  H9   H9   H  0  1  N  N  N  -1.913   7.547  -17.635  -2.706   3.476  -0.649  H9   EHK  29  
EHK  H10  H10  H  0  1  N  N  N  -3.490   8.214  -17.093  -3.376   1.829  -0.732  H10  EHK  30  
EHK  H11  H11  H  0  1  N  N  N  -4.345   5.259  -18.485  -0.354   3.821  -0.185  H11  EHK  31  
EHK  H12  H12  H  0  1  N  N  N   0.185  10.898  -19.347  -5.412  -0.694   1.232  H12  EHK  32  
EHK  H13  H13  H  0  1  N  N  N  -4.597  10.624  -20.236  -1.364  -1.913  -1.220  H13  EHK  33  
EHK  H14  H14  H  0  1  N  N  N  -3.469   6.310  -23.841   1.847  -1.497  -1.172  H14  EHK  34  
EHK  H15  H15  H  0  1  N  N  N  -3.826   8.063  -23.678   2.573  -0.164  -2.104  H15  EHK  35  
EHK  H16  H16  H  0  1  N  N  N  -5.696   8.952  -25.116   3.395  -2.921   0.186  H16  EHK  36  
EHK  H18  H18  H  0  1  N  N  N  -7.889   8.460  -24.325   4.761  -0.553   1.288  H18  EHK  37  
EHK  H19  H19  H  0  1  N  N  N  -7.499   6.713  -24.476   4.076  -1.895   2.236  H19  EHK  38  
#   #
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
EHK  N18  C17  SING  N  N   1  
EHK  N18  C19  SING  N  N   2  
EHK  C17  C16  SING  N  N   3  
EHK  C19  C20  SING  N  N   4  
EHK  C16  C15  SING  N  N   5  
EHK  C20  C15  SING  N  N   6  
EHK  C15  N6   SING  N  N   7  
EHK  N6   N7   SING  N  N   8  
EHK  N6   C4   SING  N  N   9  
EHK  N7   C8   DOUB  N  N  10  
EHK  O5   C4   DOUB  N  N  11  
EHK  C4   C3   SING  N  N  12  
EHK  C14  C13  DOUB  Y  N  13  
EHK  C14  C9   SING  Y  N  14  
EHK  C8   C9   SING  N  N  15  
EHK  C8   C2   SING  N  N  16  
EHK  C13  N12  SING  Y  N  17  
EHK  C9   C10  DOUB  Y  N  18  
EHK  N12  C11  DOUB  Y  N  19  
EHK  C10  C11  SING  Y  N  20  
EHK  C3   C2   DOUB  N  N  21  
EHK  C2   C1   SING  N  N  22  
EHK  C10  H1   SING  N  N  23  
EHK  C13  H2   SING  N  N  24  
EHK  C15  H3   SING  N  N  25  
EHK  C17  H4   SING  N  N  26  
EHK  C17  H5   SING  N  N  27  
EHK  C20  H6   SING  N  N  28  
EHK  C20  H7   SING  N  N  29  
EHK  C1   H8   SING  N  N  30  
EHK  C1   H9   SING  N  N  31  
EHK  C1   H10  SING  N  N  32  
EHK  C3   H11  SING  N  N  33  
EHK  C11  H12  SING  N  N  34  
EHK  C14  H13  SING  N  N  35  
EHK  C16  H14  SING  N  N  36  
EHK  C16  H15  SING  N  N  37  
EHK  N18  H16  SING  N  N  38  
EHK  C19  H18  SING  N  N  39  
EHK  C19  H19  SING  N  N  40  
#   #
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
EHK  InChI             InChI                 1.03   "InChI=1S/C15H18N4O/c1-11-10-14(20)19(13-4-8-17-9-5-13)18-15(11)12-2-6-16-7-3-12/h2-3,6-7,10,13,17H,4-5,8-9H2,1H3"  
EHK  InChIKey          InChI                 1.03   DDBCCLBDEPERNR-UHFFFAOYSA-N  
EHK  SMILES_CANONICAL  CACTVS                3.385  "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3"  
EHK  SMILES            CACTVS                3.385  "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3"  
EHK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3"  
EHK  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3"  
#
_pdbx_chem_comp_identifier.comp_id          EHK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EHK  "Create component"  2018-03-23  EBI   
EHK  "Initial release"   2019-06-26  RCSB  
##
