data_W3G
#

_chem_comp.id                                   W3G
_chem_comp.name                                 "pyridazin-3(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H4 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       96.087
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W3G
_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       5RRX
_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
W3G  N1  N1  N  0  1  N  N  N  -4.691  15.144  -1.481   0.263  -1.123   0.000  N1  W3G   1  
W3G  O   O1  O  0  1  N  N  N  -6.763  14.954  -0.626   2.159   0.047  -0.000  O   W3G   2  
W3G  C   C1  C  0  1  N  N  N  -5.556  15.171  -0.439   0.939   0.042   0.000  C   W3G   3  
W3G  N   N2  N  0  1  N  N  N  -3.332  15.251  -1.407  -1.020  -1.158   0.000  N   W3G   4  
W3G  C3  C2  C  0  1  N  N  N  -2.825  15.398  -0.215  -1.750  -0.077  -0.000  C3  W3G   5  
W3G  C2  C3  C  0  1  N  N  N  -3.596  15.473   0.956  -1.144   1.191  -0.000  C2  W3G   6  
W3G  C1  C4  C  0  1  N  N  N  -4.939  15.361   0.841   0.220   1.257   0.000  C1  W3G   7  
W3G  H1  H1  H  0  1  N  N  N  -5.086  15.035  -2.393   0.759  -1.957  -0.004  H1  W3G   8  
W3G  H2  H2  H  0  1  N  N  N  -1.751  15.466  -0.123  -2.827  -0.156  -0.000  H2  W3G   9  
W3G  H3  H3  H  0  1  N  N  N  -3.130  15.616   1.920  -1.742   2.090  -0.001  H3  W3G  10  
W3G  H4  H4  H  0  1  N  N  N  -5.555  15.415   1.726   0.732   2.208   0.000  H4  W3G  11  
#   #
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
W3G  N1  N   SING  N  N   1  
W3G  N1  C   SING  N  N   2  
W3G  N   C3  DOUB  N  N   3  
W3G  O   C   DOUB  N  N   4  
W3G  C   C1  SING  N  N   5  
W3G  C3  C2  SING  N  N   6  
W3G  C1  C2  DOUB  N  N   7  
W3G  N1  H1  SING  N  N   8  
W3G  C3  H2  SING  N  N   9  
W3G  C2  H3  SING  N  N  10  
W3G  C1  H4  SING  N  N  11  
#   #
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
W3G  SMILES            ACDLabs               12.01  N1N=CC=CC1=O  
W3G  InChI             InChI                 1.03   "InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)"  
W3G  InChIKey          InChI                 1.03   AAILEWXSEQLMNI-UHFFFAOYSA-N  
W3G  SMILES_CANONICAL  CACTVS                3.385  O=C1NN=CC=C1  
W3G  SMILES            CACTVS                3.385  O=C1NN=CC=C1  
W3G  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1=CC(=O)NN=C1"  
W3G  SMILES            "OpenEye OEToolkits"  2.0.7  "C1=CC(=O)NN=C1"  
#   #
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
W3G  "SYSTEMATIC NAME"  ACDLabs               12.01  "pyridazin-3(2H)-one"  
W3G  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1~{H}-pyridazin-6-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
W3G  "Create component"  2020-09-24  RCSB  
W3G  "Initial release"   2021-01-13  RCSB  
##
