data_82I # _chem_comp.id 82I _chem_comp.name "4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2017-12-15 _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 173.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82I _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 5MKX _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 82I C01 C1 C 0 1 N N N -1.633 8.574 35.147 3.172 1.620 0.001 C01 82I 1 82I N05 N1 N 0 1 N N N -1.266 9.758 34.371 2.338 0.416 0.002 N05 82I 2 82I C07 C2 C 0 1 N N N -0.527 9.723 33.250 0.957 0.530 0.001 C07 82I 3 82I C08 C3 C 0 1 N N N -0.004 8.491 32.736 0.348 1.802 -0.001 C08 82I 4 82I N10 N2 N 0 1 N N N 0.695 8.379 31.647 -0.951 1.912 -0.002 N10 82I 5 82I N11 N3 N 0 1 N N N 0.958 9.517 30.939 -1.770 0.778 -0.001 N11 82I 6 82I C12 C4 C 0 1 N N N 1.747 9.315 29.727 -3.227 0.935 0.002 C12 82I 7 82I C16 C5 C 0 1 N N N 0.530 10.781 31.260 -1.231 -0.457 0.001 C16 82I 8 82I O17 O1 O 0 1 N N N 0.809 11.745 30.554 -1.953 -1.442 0.002 O17 82I 9 82I C18 C6 C 0 1 N N N -0.254 10.841 32.466 0.164 -0.603 -0.003 C18 82I 10 82I CL1 CL1 CL 0 0 N N N -0.836 12.395 32.942 0.883 -2.183 -0.001 CL19 82I 11 82I H1 H1 H 0 1 N N N -2.238 8.877 36.015 2.957 2.210 -0.890 H1 82I 12 82I H2 H2 H 0 1 N N N -2.216 7.888 34.515 2.956 2.213 0.890 H2 82I 13 82I H3 H3 H 0 1 N N N -0.721 8.067 35.495 4.223 1.333 0.002 H3 82I 14 82I H4 H4 H 0 1 N N N -0.206 7.590 33.296 0.961 2.691 -0.002 H4 82I 15 82I H5 H5 H 0 1 N N N 1.984 8.246 29.617 -3.586 0.977 1.031 H5 82I 16 82I H6 H6 H 0 1 N N N 1.171 9.654 28.854 -3.494 1.857 -0.514 H6 82I 17 82I H7 H7 H 0 1 N N N 2.681 9.892 29.797 -3.685 0.088 -0.508 H7 82I 18 82I H9 H9 H 0 1 N N N -0.771 10.354 35.003 2.752 -0.461 0.004 H9 82I 19 # 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 82I C12 N11 SING N N 1 82I O17 C16 DOUB N N 2 82I N11 C16 SING N N 3 82I N11 N10 SING N N 4 82I C16 C18 SING N N 5 82I N10 C08 DOUB N N 6 82I C18 CL1 SING N N 7 82I C18 C07 DOUB N N 8 82I C08 C07 SING N N 9 82I C07 N05 SING N N 10 82I N05 C01 SING N N 11 82I C01 H1 SING N N 12 82I C01 H2 SING N N 13 82I C01 H3 SING N N 14 82I C08 H4 SING N N 15 82I C12 H5 SING N N 16 82I C12 H6 SING N N 17 82I C12 H7 SING N N 18 82I N05 H9 SING N N 19 # 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 82I InChI InChI 1.03 "InChI=1S/C6H8ClN3O/c1-8-4-3-9-10(2)6(11)5(4)7/h3,8H,1-2H3" 82I InChIKey InChI 1.03 ACZYSEPOODWZET-UHFFFAOYSA-N 82I SMILES_CANONICAL CACTVS 3.385 "CNC1=C(Cl)C(=O)N(C)N=C1" 82I SMILES CACTVS 3.385 "CNC1=C(Cl)C(=O)N(C)N=C1" 82I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC1=C(C(=O)N(N=C1)C)Cl" 82I SMILES "OpenEye OEToolkits" 2.0.6 "CNC1=C(C(=O)N(N=C1)C)Cl" # 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 82I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-2-methyl-5-(methylamino)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 82I "Create component" 2016-12-06 EBI 82I "Initial release" 2017-12-20 RCSB #