data_495 # _chem_comp.id 495 _chem_comp.name "4-chlorophthalazin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-06 _chem_comp.pdbx_modified_date 2013-07-05 _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 180.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 495 _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 4J1Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 495 CL CL CL 0 0 N N N -11.521 -42.515 18.491 2.892 0.290 -0.001 CL 495 1 495 C8 C8 C 0 1 N N N -11.048 -41.603 17.038 1.289 -0.379 -0.001 C8 495 2 495 N2 N2 N 0 1 N N N -10.119 -40.668 17.214 1.123 -1.669 -0.000 N2 495 3 495 N1 N1 N 0 1 N N N -9.669 -39.940 16.110 -0.138 -2.265 0.000 N1 495 4 495 C7 C7 C 0 1 N N N -10.125 -40.063 14.857 -1.271 -1.532 -0.000 C7 495 5 495 O O O 0 1 N N N -9.566 -39.256 13.960 -2.362 -2.074 0.000 O 495 6 495 C6 C6 C 0 1 Y N N -11.141 -41.080 14.547 -1.164 -0.067 -0.001 C6 495 7 495 C5 C5 C 0 1 Y N N -11.639 -41.890 15.704 0.126 0.510 0.005 C5 495 8 495 C1 C1 C 0 1 Y N N -11.675 -41.312 13.316 -2.290 0.756 -0.001 C1 495 9 495 C2 C2 C 0 1 Y N N -12.680 -42.311 13.172 -2.127 2.124 -0.001 C2 495 10 495 C3 C3 C 0 1 Y N N -13.174 -43.090 14.265 -0.858 2.687 -0.002 C3 495 11 495 C4 C4 C 0 1 Y N N -12.648 -42.863 15.537 0.260 1.899 0.004 C4 495 12 495 H1 H1 H 0 1 N N N -8.944 -39.270 16.269 -0.203 -3.233 0.001 H1 495 13 495 H2 H2 H 0 1 N N N -11.341 -40.746 12.459 -3.280 0.324 -0.001 H2 495 14 495 H3 H3 H 0 1 N N N -13.089 -42.489 12.189 -2.996 2.765 -0.001 H3 495 15 495 H4 H4 H 0 1 N N N -13.938 -43.838 14.109 -0.752 3.761 -0.002 H4 495 16 495 H5 H5 H 0 1 N N N -13.009 -43.426 16.385 1.241 2.350 0.004 H5 495 17 # 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 495 C2 C1 DOUB Y N 1 495 C2 C3 SING Y N 2 495 C1 C6 SING Y N 3 495 O C7 DOUB N N 4 495 C3 C4 DOUB Y N 5 495 C6 C7 SING N N 6 495 C6 C5 DOUB Y N 7 495 C7 N1 SING N N 8 495 C4 C5 SING Y N 9 495 C5 C8 SING N N 10 495 N1 N2 SING N N 11 495 C8 N2 DOUB N N 12 495 C8 CL SING N N 13 495 N1 H1 SING N N 14 495 C1 H2 SING N N 15 495 C2 H3 SING N N 16 495 C3 H4 SING N N 17 495 C4 H5 SING N N 18 # 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 495 SMILES ACDLabs 12.01 "O=C2c1c(cccc1)C(Cl)=NN2" 495 InChI InChI 1.03 "InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)" 495 InChIKey InChI 1.03 QCKGMJDOJRNSMS-UHFFFAOYSA-N 495 SMILES_CANONICAL CACTVS 3.370 "ClC1=NNC(=O)c2ccccc12" 495 SMILES CACTVS 3.370 "ClC1=NNC(=O)c2ccccc12" 495 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NN=C2Cl" 495 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NN=C2Cl" # 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 495 "SYSTEMATIC NAME" ACDLabs 12.01 "4-chlorophthalazin-1(2H)-one" 495 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-chloranyl-2H-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 495 "Create component" 2013-02-06 PDBJ 495 "Initial release" 2013-07-10 RCSB #