data_CVG # _chem_comp.id CVG _chem_comp.name 6-methylpyridazin-3-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2018-10-05 _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 110.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVG _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 6B6K _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 CVG C4 C1 C 0 1 Y N N -1.118 26.918 54.557 0.716 1.219 0.005 C4 CVG 1 CVG C3 C2 C 0 1 Y N N -0.188 27.743 55.130 -0.671 1.222 0.013 C3 CVG 2 CVG C2 C3 C 0 1 Y N N -0.513 29.138 55.410 -1.325 -0.007 0.020 C2 CVG 3 CVG C1 C4 C 0 1 Y N N -2.433 27.421 54.280 1.366 -0.006 0.000 C1 CVG 4 CVG O O1 O 0 1 N N N 0.393 30.037 55.999 -2.681 -0.058 0.026 O CVG 5 CVG N1 N1 N 0 1 Y N N -1.787 29.609 55.109 -0.618 -1.127 0.020 N1 CVG 6 CVG N N2 N 0 1 Y N N -2.761 28.752 54.545 0.665 -1.123 0.002 N CVG 7 CVG C C5 C 0 1 N N N -3.467 26.489 53.664 2.871 -0.061 -0.022 C CVG 8 CVG H5 H1 H 0 1 N N N -0.864 25.897 54.315 1.273 2.144 -0.000 H5 CVG 9 CVG H4 H2 H 0 1 N N N 0.791 27.360 55.376 -1.226 2.148 0.013 H4 CVG 10 CVG H2 H4 H 0 1 N N N -4.405 27.039 53.500 3.220 -0.067 -1.054 H2 CVG 11 CVG H1 H5 H 0 1 N N N -3.092 26.110 52.702 3.274 0.812 0.493 H1 CVG 12 CVG H H6 H 0 1 N N N -3.651 25.645 54.345 3.209 -0.967 0.481 H CVG 13 CVG H3 H3 H 0 1 N N N -0.026 30.882 56.110 -3.078 -0.075 -0.855 H3 CVG 14 # 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 CVG C C1 SING N N 1 CVG C1 N SING Y N 2 CVG C1 C4 DOUB Y N 3 CVG N N1 DOUB Y N 4 CVG C4 C3 SING Y N 5 CVG N1 C2 SING Y N 6 CVG C3 C2 DOUB Y N 7 CVG C2 O SING N N 8 CVG C4 H5 SING N N 9 CVG C3 H4 SING N N 10 CVG C H2 SING N N 11 CVG C H1 SING N N 12 CVG C H SING N N 13 CVG O H3 SING N N 14 # 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 CVG SMILES ACDLabs 12.01 "c1cc(O)nnc1C" CVG InChI InChI 1.03 "InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)" CVG InChIKey InChI 1.03 QZWIXLPWMGHDDD-UHFFFAOYSA-N CVG SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O)nn1" CVG SMILES CACTVS 3.385 "Cc1ccc(O)nn1" CVG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(nn1)O" CVG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(nn1)O" # 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 CVG "SYSTEMATIC NAME" ACDLabs 12.01 6-methylpyridazin-3-ol CVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 6-methylpyridazin-3-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVG "Create component" 2017-10-05 RCSB CVG "Initial release" 2018-10-10 RCSB #