data_UWS # _chem_comp.id UWS _chem_comp.name "6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-03 _chem_comp.pdbx_modified_date 2020-06-12 _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 205.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UWS _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 5RKP _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 UWS N1 N1 N 0 1 N N N -20.917 16.291 28.898 1.521 0.861 -0.629 N1 UWS 1 UWS C4 C1 C 0 1 N N N -19.694 14.157 28.525 -0.178 -0.575 -1.454 C4 UWS 2 UWS C5 C2 C 0 1 N N N -21.975 16.935 29.466 2.571 1.163 0.083 C5 UWS 3 UWS C6 C3 C 0 1 N N N -22.015 18.436 29.386 3.130 2.562 0.034 C6 UWS 4 UWS C7 C4 C 0 1 N N N -23.075 16.255 30.094 3.185 0.195 0.893 C7 UWS 5 UWS C8 C5 C 0 1 N N N -23.086 14.919 30.077 2.654 -1.064 0.915 C8 UWS 6 UWS N N2 N 0 1 N N N -20.935 14.917 28.912 1.002 -0.314 -0.626 N UWS 7 UWS C C6 C 0 1 N N N -18.117 14.155 23.785 -4.231 1.586 0.742 C UWS 8 UWS O O1 O 0 1 N N N -21.979 12.949 29.338 1.004 -2.420 0.101 O UWS 9 UWS C1 C7 C 0 1 Y N N -18.700 13.798 25.064 -3.166 0.618 0.295 C1 UWS 10 UWS C2 C8 C 0 1 Y N N -19.016 14.721 26.113 -2.081 0.891 -0.569 C2 UWS 11 UWS C3 C9 C 0 1 Y N N -19.413 13.921 27.123 -1.424 -0.290 -0.655 C3 UWS 12 UWS C9 C10 C 0 1 N N N -22.002 14.159 29.449 1.516 -1.312 0.117 C9 UWS 13 UWS N2 N3 N 0 1 Y N N -18.950 12.538 25.473 -3.059 -0.635 0.633 N2 UWS 14 UWS O1 O2 O 0 1 Y N N -19.382 12.608 26.729 -2.102 -1.157 0.111 O1 UWS 15 UWS H1 H1 H 0 1 N N N -19.758 13.171 29.009 -0.156 0.069 -2.332 H1 UWS 16 UWS H2 H2 H 0 1 N N N -18.837 14.712 28.935 -0.178 -1.618 -1.768 H2 UWS 17 UWS H3 H3 H 0 1 N N N -21.127 18.799 28.847 2.529 3.170 -0.641 H3 UWS 18 UWS H4 H4 H 0 1 N N N -22.923 18.750 28.850 3.106 2.997 1.033 H4 UWS 19 UWS H5 H5 H 0 1 N N N -22.025 18.857 30.402 4.159 2.530 -0.323 H5 UWS 20 UWS H6 H6 H 0 1 N N N -23.872 16.810 30.567 4.056 0.438 1.485 H6 UWS 21 UWS H7 H7 H 0 1 N N N -23.909 14.390 30.534 3.091 -1.843 1.522 H7 UWS 22 UWS H8 H8 H 0 1 N N N -17.913 13.242 23.207 -3.907 2.086 1.655 H8 UWS 23 UWS H9 H9 H 0 1 N N N -18.819 14.793 23.228 -4.397 2.328 -0.039 H9 UWS 24 UWS H10 H10 H 0 1 N N N -17.177 14.702 23.950 -5.157 1.044 0.933 H10 UWS 25 UWS H11 H11 H 0 1 N N N -18.952 15.799 26.098 -1.833 1.826 -1.050 H11 UWS 26 # # 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 UWS C C1 SING N N 1 UWS C1 N2 DOUB Y N 2 UWS C1 C2 SING Y N 3 UWS N2 O1 SING Y N 4 UWS C2 C3 DOUB Y N 5 UWS O1 C3 SING Y N 6 UWS C3 C4 SING N N 7 UWS C4 N SING N N 8 UWS N1 N SING N N 9 UWS N1 C5 DOUB N N 10 UWS N C9 SING N N 11 UWS O C9 DOUB N N 12 UWS C6 C5 SING N N 13 UWS C9 C8 SING N N 14 UWS C5 C7 SING N N 15 UWS C8 C7 DOUB N N 16 UWS C4 H1 SING N N 17 UWS C4 H2 SING N N 18 UWS C6 H3 SING N N 19 UWS C6 H4 SING N N 20 UWS C6 H5 SING N N 21 UWS C7 H6 SING N N 22 UWS C8 H7 SING N N 23 UWS C H8 SING N N 24 UWS C H9 SING N N 25 UWS C H10 SING N N 26 UWS C2 H11 SING N N 27 # # 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 UWS SMILES ACDLabs 12.01 "N=2N(Cc1cc(C)no1)C(C=CC=2C)=O" UWS InChI InChI 1.03 "InChI=1S/C10H11N3O2/c1-7-3-4-10(14)13(11-7)6-9-5-8(2)12-15-9/h3-5H,6H2,1-2H3" UWS InChIKey InChI 1.03 PLCLGFAKZPXQFY-UHFFFAOYSA-N UWS SMILES_CANONICAL CACTVS 3.385 "CC1=NN(Cc2onc(C)c2)C(=O)C=C1" UWS SMILES CACTVS 3.385 "CC1=NN(Cc2onc(C)c2)C(=O)C=C1" UWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(on1)CN2C(=O)C=CC(=N2)C" UWS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(on1)CN2C(=O)C=CC(=N2)C" # # 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 UWS "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one" UWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]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 UWS "Create component" 2020-06-03 RCSB UWS "Initial release" 2020-06-17 RCSB ##