data_K3V # _chem_comp.id K3V _chem_comp.name "7,8-dimethoxyphthalazin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 206.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3V _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 5QK9 _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 K3V N1 N1 N 0 1 N N N -16.448 -12.947 -3.631 3.067 0.300 0.070 N1 K3V 1 K3V C4 C1 C 0 1 Y N N -18.096 -15.155 -4.001 0.855 -1.387 -0.081 C4 K3V 2 K3V C5 C2 C 0 1 N N N -18.068 -14.336 -2.818 2.224 -1.897 -0.164 C5 K3V 3 K3V C6 C3 C 0 1 N N N -16.310 -13.629 -4.905 1.845 0.866 0.161 C6 K3V 4 K3V C7 C4 C 0 1 Y N N -17.212 -14.817 -5.068 0.661 0.005 0.085 C7 K3V 5 K3V C8 C5 C 0 1 Y N N -17.251 -15.604 -6.249 -0.634 0.521 0.172 C8 K3V 6 K3V N N2 N 0 1 N N N -17.287 -13.300 -2.662 3.229 -1.076 -0.094 N K3V 7 K3V C C6 C 0 1 N N N -19.353 -17.852 -8.081 -4.054 -0.791 0.087 C K3V 8 K3V O O1 O 0 1 N N N -18.102 -17.497 -7.452 -2.983 0.150 0.176 O K3V 9 K3V C1 C7 C 0 1 Y N N -18.132 -16.701 -6.318 -1.719 -0.344 0.093 C1 K3V 10 K3V C2 C8 C 0 1 Y N N -19.022 -17.014 -5.235 -1.522 -1.710 -0.071 C2 K3V 11 K3V C3 C9 C 0 1 Y N N -19.000 -16.238 -4.086 -0.250 -2.234 -0.158 C3 K3V 12 K3V C9 C10 C 0 1 N N N -15.156 -15.696 -7.373 -0.951 2.641 -0.856 C9 K3V 13 K3V O1 O2 O 0 1 N N N -15.506 -13.161 -5.715 1.729 2.070 0.305 O1 K3V 14 K3V O2 O3 O 0 1 N N N -16.508 -15.268 -7.401 -0.832 1.855 0.332 O2 K3V 15 K3V H1 H1 H 0 1 N N N -15.867 -12.149 -3.470 3.854 0.866 0.116 H1 K3V 16 K3V H2 H2 H 0 1 N N N -18.734 -14.594 -2.008 2.399 -2.955 -0.291 H2 K3V 17 K3V H3 H3 H 0 1 N N N -19.156 -18.482 -8.961 -4.005 -1.309 -0.870 H3 K3V 18 K3V H4 H4 H 0 1 N N N -19.978 -18.407 -7.366 -3.969 -1.515 0.898 H4 K3V 19 K3V H5 H5 H 0 1 N N N -19.878 -16.938 -8.395 -5.006 -0.266 0.168 H5 K3V 20 K3V H6 H6 H 0 1 N N N -19.704 -17.848 -5.315 -2.375 -2.369 -0.130 H6 K3V 21 K3V H7 H7 H 0 1 N N N -19.666 -16.459 -3.265 -0.110 -3.298 -0.285 H7 K3V 22 K3V H8 H8 H 0 1 N N N -14.656 -15.393 -8.305 -1.105 3.685 -0.587 H8 K3V 23 K3V H9 H9 H 0 1 N N N -14.643 -15.236 -6.516 -0.040 2.548 -1.446 H9 K3V 24 K3V H10 H10 H 0 1 N N N -15.120 -16.791 -7.277 -1.800 2.287 -1.441 H10 K3V 25 # 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 K3V C O SING N N 1 K3V O C1 SING N N 2 K3V O2 C9 SING N N 3 K3V O2 C8 SING N N 4 K3V C1 C8 DOUB Y N 5 K3V C1 C2 SING Y N 6 K3V C8 C7 SING Y N 7 K3V O1 C6 DOUB N N 8 K3V C2 C3 DOUB Y N 9 K3V C7 C6 SING N N 10 K3V C7 C4 DOUB Y N 11 K3V C6 N1 SING N N 12 K3V C3 C4 SING Y N 13 K3V C4 C5 SING N N 14 K3V N1 N SING N N 15 K3V C5 N DOUB N N 16 K3V N1 H1 SING N N 17 K3V C5 H2 SING N N 18 K3V C H3 SING N N 19 K3V C H4 SING N N 20 K3V C H5 SING N N 21 K3V C2 H6 SING N N 22 K3V C3 H7 SING N N 23 K3V C9 H8 SING N N 24 K3V C9 H9 SING N N 25 K3V C9 H10 SING N N 26 # 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 K3V SMILES ACDLabs 12.01 "N1N=Cc2c(C1=O)c(c(OC)cc2)OC" K3V InChI InChI 1.03 "InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)" K3V InChIKey InChI 1.03 RMKSXDYWMIAVBW-UHFFFAOYSA-N K3V SMILES_CANONICAL CACTVS 3.385 "COc1ccc2C=NNC(=O)c2c1OC" K3V SMILES CACTVS 3.385 "COc1ccc2C=NNC(=O)c2c1OC" K3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1OC)C(=O)NN=C2" K3V SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1OC)C(=O)NN=C2" # 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 K3V "SYSTEMATIC NAME" ACDLabs 12.01 "7,8-dimethoxyphthalazin-1(2H)-one" K3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7,8-dimethoxy-2~{H}-phthalazin-1-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 K3V "Create component" 2018-10-25 RCSB K3V "Initial release" 2018-12-19 RCSB #