data_ZQJ
#

_chem_comp.id                                   ZQJ
_chem_comp.name                                 "2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H11 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-19
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       165.192
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZQJ
_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       5SAH
_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
ZQJ  C10  C1   C  0  1  N  N  N  37.746  -87.359  -0.171   0.554   1.440   0.046  C10  ZQJ   1  
ZQJ  C01  C2   C  0  1  N  N  N  35.048  -84.503  -0.297   3.019  -1.349  -0.035  C01  ZQJ   2  
ZQJ  N02  N1   N  0  1  N  N  N  35.907  -85.551   0.217   1.752  -0.613  -0.020  N02  ZQJ   3  
ZQJ  N03  N2   N  0  1  N  N  N  35.906  -85.858   1.655   0.650  -1.267  -0.049  N03  ZQJ   4  
ZQJ  C04  C3   C  0  1  N  N  N  36.794  -86.916   2.206  -0.521  -0.682  -0.030  C04  ZQJ   5  
ZQJ  C05  C4   C  0  1  N  N  N  36.731  -87.235   3.593  -1.763  -1.535  -0.073  C05  ZQJ   6  
ZQJ  C06  C5   C  0  1  N  N  N  37.476  -88.649   4.019  -2.972  -0.715   0.379  C06  ZQJ   7  
ZQJ  N07  N3   N  0  1  N  N  N  37.756  -89.459   3.036  -3.001   0.543  -0.384  N07  ZQJ   8  
ZQJ  C08  C6   C  0  1  N  N  N  38.553  -88.742   1.831  -1.924   1.435   0.038  C08  ZQJ   9  
ZQJ  C09  C7   C  0  1  N  N  N  37.728  -87.673   1.278  -0.604   0.715   0.017  C09  ZQJ  10  
ZQJ  C11  C8   C  0  1  N  N  N  36.826  -86.286  -0.709   1.775   0.733   0.024  C11  ZQJ  11  
ZQJ  O12  O1   O  0  1  N  N  N  36.835  -86.013  -1.865   2.838   1.333   0.045  O12  ZQJ  12  
ZQJ  H1   H1   H  0  1  N  N  N  38.410  -87.892  -0.836   0.536   2.520   0.079  H1   ZQJ  13  
ZQJ  H2   H2   H  0  1  N  N  N  34.477  -84.057   0.531   2.817  -2.419  -0.071  H2   ZQJ  14  
ZQJ  H3   H3   H  0  1  N  N  N  35.663  -83.728  -0.778   3.597  -1.059  -0.912  H3   ZQJ  15  
ZQJ  H4   H4   H  0  1  N  N  N  34.352  -84.929  -1.035   3.585  -1.116   0.867  H4   ZQJ  16  
ZQJ  H5   H5   H  0  1  N  N  N  37.206  -86.416   4.153  -1.924  -1.888  -1.092  H5   ZQJ  17  
ZQJ  H6   H6   H  0  1  N  N  N  35.671  -87.308   3.879  -1.637  -2.391   0.590  H6   ZQJ  18  
ZQJ  H7   H7   H  0  1  N  N  N  36.815  -89.182   4.718  -3.886  -1.278   0.191  H7   ZQJ  19  
ZQJ  H8   H8   H  0  1  N  N  N  38.418  -88.395   4.527  -2.888  -0.498   1.444  H8   ZQJ  20  
ZQJ  H9   H9   H  0  1  N  N  N  36.900  -89.829   2.675  -3.900   0.993  -0.302  H9   ZQJ  21  
ZQJ  H11  H11  H  0  1  N  N  N  38.774  -89.480   1.046  -1.889   2.298  -0.627  H11  ZQJ  22  
ZQJ  H12  H12  H  0  1  N  N  N  39.494  -88.320   2.213  -2.113   1.773   1.057  H12  ZQJ  23  
#   #
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
ZQJ  O12  C11  DOUB  N  N   1  
ZQJ  C11  C10  SING  N  N   2  
ZQJ  C11  N02  SING  N  N   3  
ZQJ  C01  N02  SING  N  N   4  
ZQJ  C10  C09  DOUB  N  N   5  
ZQJ  N02  N03  SING  N  N   6  
ZQJ  C09  C08  SING  N  N   7  
ZQJ  C09  C04  SING  N  N   8  
ZQJ  N03  C04  DOUB  N  N   9  
ZQJ  C08  N07  SING  N  N  10  
ZQJ  C04  C05  SING  N  N  11  
ZQJ  N07  C06  SING  N  N  12  
ZQJ  C05  C06  SING  N  N  13  
ZQJ  C10  H1   SING  N  N  14  
ZQJ  C01  H2   SING  N  N  15  
ZQJ  C01  H3   SING  N  N  16  
ZQJ  C01  H4   SING  N  N  17  
ZQJ  C05  H5   SING  N  N  18  
ZQJ  C05  H6   SING  N  N  19  
ZQJ  C06  H7   SING  N  N  20  
ZQJ  C06  H8   SING  N  N  21  
ZQJ  N07  H9   SING  N  N  22  
ZQJ  C08  H11  SING  N  N  23  
ZQJ  C08  H12  SING  N  N  24  
#   #
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
ZQJ  SMILES            ACDLabs               12.01  O=C1C=C2CNCCC2=NN1C  
ZQJ  InChI             InChI                 1.03   "InChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3"  
ZQJ  InChIKey          InChI                 1.03   VQKHNWPVBIRRNP-UHFFFAOYSA-N  
ZQJ  SMILES_CANONICAL  CACTVS                3.385  CN1N=C2CCNCC2=CC1=O  
ZQJ  SMILES            CACTVS                3.385  CN1N=C2CCNCC2=CC1=O  
ZQJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1C(=O)C=C2CNCCC2=N1"  
ZQJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C(=O)C=C2CNCCC2=N1"  
#   #
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
ZQJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one"  
ZQJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]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
ZQJ  "Create component"  2021-05-19  RCSB  
ZQJ  "Initial release"   2021-06-09  RCSB  
##
