data_F04 # _chem_comp.id F04 _chem_comp.name 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-18 _chem_comp.pdbx_modified_date 2013-03-01 _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 188.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F04 _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 2Y5V _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 F04 C1 C1 C 0 1 N N N 20.161 -36.994 -16.269 -3.702 -0.208 0.974 C1 F04 1 F04 C2 C2 C 0 1 N N N 18.663 -36.622 -16.435 -3.061 -0.117 -0.413 C2 F04 2 F04 N3 N3 N 0 1 N N N 18.205 -36.905 -17.855 -1.618 0.096 -0.271 N3 F04 3 F04 C4 C4 C 0 1 N N N 17.014 -37.617 -18.140 -0.800 -0.975 -0.204 C4 F04 4 F04 O5 O5 O 0 1 N N N 16.280 -38.076 -17.279 -1.250 -2.105 -0.261 O5 F04 5 F04 C6 C6 C 0 1 Y N N 16.619 -37.850 -19.594 0.644 -0.751 -0.062 C6 F04 6 F04 C7 C7 C 0 1 Y N N 15.392 -38.567 -19.936 1.552 -1.807 0.013 C7 F04 7 F04 C8 C8 C 0 1 Y N N 15.029 -38.794 -21.277 2.896 -1.535 0.146 C8 F04 8 F04 C9 C9 C 0 1 Y N N 15.907 -38.277 -22.320 3.352 -0.225 0.206 C9 F04 9 F04 C10 C10 C 0 1 Y N N 17.111 -37.600 -22.018 2.480 0.826 0.135 C10 F04 10 F04 C11 C11 C 0 1 Y N N 17.469 -37.375 -20.644 1.112 0.581 -0.001 C11 F04 11 F04 C12 C12 C 0 1 N N N 18.728 -36.643 -20.235 0.138 1.669 -0.083 C12 F04 12 F04 N13 N13 N 0 1 N N N 19.027 -36.429 -18.939 -1.127 1.400 -0.214 N13 F04 13 F04 C14 C14 C 0 1 N N N 19.664 -36.102 -21.259 0.601 3.102 -0.021 C14 F04 14 F04 H11C H11C H 0 0 N N N 20.630 -37.082 -17.260 -3.523 0.719 1.518 H11C F04 15 F04 H12C H12C H 0 0 N N N 20.671 -36.210 -15.691 -4.775 -0.367 0.868 H12C F04 16 F04 H13C H13C H 0 0 N N N 20.243 -37.954 -15.738 -3.264 -1.042 1.523 H13C F04 17 F04 H21C H21C H 0 0 N N N 18.062 -37.220 -15.735 -3.239 -1.045 -0.957 H21C F04 18 F04 H22C H22C H 0 0 N N N 18.534 -35.550 -16.223 -3.499 0.716 -0.961 H22C F04 19 F04 H7 H7 H 0 1 N N N 14.752 -38.929 -19.145 1.204 -2.829 -0.032 H7 F04 20 F04 H8 H8 H 0 1 N N N 14.128 -39.335 -21.526 3.602 -2.350 0.205 H8 F04 21 F04 H9 H9 H 0 1 N N N 15.629 -38.415 -23.354 4.409 -0.033 0.310 H9 F04 22 F04 H10 H10 H 0 1 N N N 17.756 -37.255 -22.813 2.848 1.840 0.183 H10 F04 23 F04 H141 H141 H 0 0 N N N 19.129 -35.969 -22.211 0.812 3.460 -1.028 H141 F04 24 F04 H142 H142 H 0 0 N N N 20.057 -35.132 -20.920 -0.180 3.717 0.427 H142 F04 25 F04 H143 H143 H 0 0 N N N 20.497 -36.806 -21.402 1.505 3.165 0.584 H143 F04 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 F04 C1 C2 SING N N 1 F04 C2 N3 SING N N 2 F04 N3 C4 SING N N 3 F04 N3 N13 SING N N 4 F04 C4 O5 DOUB N N 5 F04 C4 C6 SING N N 6 F04 C6 C7 SING Y N 7 F04 C6 C11 DOUB Y N 8 F04 C7 C8 DOUB Y N 9 F04 C8 C9 SING Y N 10 F04 C9 C10 DOUB Y N 11 F04 C10 C11 SING Y N 12 F04 C11 C12 SING N N 13 F04 C12 N13 DOUB N N 14 F04 C12 C14 SING N N 15 F04 C1 H11C SING N N 16 F04 C1 H12C SING N N 17 F04 C1 H13C SING N N 18 F04 C2 H21C SING N N 19 F04 C2 H22C SING N N 20 F04 C7 H7 SING N N 21 F04 C8 H8 SING N N 22 F04 C9 H9 SING N N 23 F04 C10 H10 SING N N 24 F04 C14 H141 SING N N 25 F04 C14 H142 SING N N 26 F04 C14 H143 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 F04 SMILES_CANONICAL CACTVS 3.352 "CCN1N=C(C)c2ccccc2C1=O" F04 SMILES CACTVS 3.352 "CCN1N=C(C)c2ccccc2C1=O" F04 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCN1C(=O)c2ccccc2C(=N1)C" F04 SMILES "OpenEye OEToolkits" 1.6.1 "CCN1C(=O)c2ccccc2C(=N1)C" F04 InChI InChI 1.03 "InChI=1S/C11H12N2O/c1-3-13-11(14)10-7-5-4-6-9(10)8(2)12-13/h4-7H,3H2,1-2H3" F04 InChIKey InChI 1.03 ITVFFHLKZDWITI-UHFFFAOYSA-N # 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 F04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-ethyl-4-methyl-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 F04 "Create component" 2011-01-18 EBI F04 "Modify aromatic_flag" 2011-06-04 RCSB F04 "Modify descriptor" 2011-06-04 RCSB F04 "Initial release" 2013-03-06 RCSB #