data_DPZ # _chem_comp.id DPZ _chem_comp.name 3,5-DIAMINOPHTHALHYDRAZIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 192.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DPZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1F3E _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 DPZ N1 N1 N 0 1 Y N N 15.813 17.034 24.333 0.219 0.001 -2.602 N1 DPZ 1 DPZ C2 C2 C 0 1 Y N N 15.410 16.831 23.059 1.084 0.000 -1.570 C2 DPZ 2 DPZ O3 O3 O 0 1 N N N 14.262 16.484 22.818 2.283 0.000 -1.777 O3 DPZ 3 DPZ C4 C4 C 0 1 Y N N 16.398 17.044 21.907 0.571 0.000 -0.191 C4 DPZ 4 DPZ C5 C5 C 0 1 Y N N 16.049 16.863 20.538 1.432 -0.000 0.909 C5 DPZ 5 DPZ C6 C6 C 0 1 Y N N 17.021 17.085 19.541 0.901 -0.000 2.194 C6 DPZ 6 DPZ C7 C7 C 0 1 Y N N 18.331 17.481 19.869 -0.472 -0.000 2.386 C7 DPZ 7 DPZ C8 C8 C 0 1 Y N N 18.661 17.667 21.220 -1.340 -0.005 1.293 C8 DPZ 8 DPZ C9 C9 C 0 1 Y N N 17.707 17.455 22.234 -0.826 0.000 0.009 C9 DPZ 9 DPZ C10 C10 C 0 1 Y N N 18.091 17.650 23.687 -1.710 0.001 -1.177 C10 DPZ 10 DPZ O11 O11 O 0 1 N N N 19.229 18.004 23.954 -2.918 0.001 -1.043 O11 DPZ 11 DPZ N12 N12 N 0 1 Y N N 17.169 17.447 24.649 -1.163 0.002 -2.409 N12 DPZ 12 DPZ N13 N13 N 0 1 N N N 19.257 17.700 18.895 -0.989 -0.000 3.677 N13 DPZ 13 DPZ N14 N14 N 0 1 N N N 14.803 16.474 20.164 2.808 -0.001 0.721 N14 DPZ 14 DPZ H1 H1 H 0 1 N N N 15.102 16.877 25.047 0.567 0.002 -3.507 H1 DPZ 15 DPZ H6 H6 H 0 1 N N N 16.750 16.945 18.480 1.562 -0.000 3.048 H6 DPZ 16 DPZ H8 H8 H 0 1 N N N 19.682 17.983 21.488 -2.408 -0.010 1.449 H8 DPZ 17 DPZ H12 H12 H 0 1 N N N 17.493 17.603 25.603 -1.746 0.003 -3.183 H12 DPZ 18 DPZ H131 1H13 H 0 0 N N N 20.206 17.987 19.132 -0.390 -0.001 4.440 H131 DPZ 19 DPZ H132 2H13 H 0 0 N N N 18.873 18.380 18.239 -1.949 0.003 3.816 H132 DPZ 20 DPZ H141 1H14 H 0 0 N N N 14.553 16.344 19.183 3.397 0.258 1.447 H141 DPZ 21 DPZ H142 2H14 H 0 0 N N N 14.135 17.128 20.572 3.180 -0.261 -0.135 H142 DPZ 22 # 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 DPZ N1 C2 SING Y N 1 DPZ N1 N12 SING Y N 2 DPZ N1 H1 SING N N 3 DPZ C2 O3 DOUB N N 4 DPZ C2 C4 SING Y N 5 DPZ C4 C5 DOUB Y N 6 DPZ C4 C9 SING Y N 7 DPZ C5 C6 SING Y N 8 DPZ C5 N14 SING N N 9 DPZ C6 C7 DOUB Y N 10 DPZ C6 H6 SING N N 11 DPZ C7 C8 SING Y N 12 DPZ C7 N13 SING N N 13 DPZ C8 C9 DOUB Y N 14 DPZ C8 H8 SING N N 15 DPZ C9 C10 SING Y N 16 DPZ C10 O11 DOUB N N 17 DPZ C10 N12 SING Y N 18 DPZ N12 H12 SING N N 19 DPZ N13 H131 SING N N 20 DPZ N13 H132 SING N N 21 DPZ N14 H141 SING N N 22 DPZ N14 H142 SING N N 23 # 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 DPZ SMILES ACDLabs 10.04 "O=C2c1c(cc(cc1N)N)C(=O)NN2" DPZ SMILES_CANONICAL CACTVS 3.341 "Nc1cc(N)c2C(=O)NNC(=O)c2c1" DPZ SMILES CACTVS 3.341 "Nc1cc(N)c2C(=O)NNC(=O)c2c1" DPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c2c1C(=O)NNC2=O)N)N" DPZ SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c2c1C(=O)NNC2=O)N)N" DPZ InChI InChI 1.03 "InChI=1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)" DPZ InChIKey InChI 1.03 BAOICLZZDLLDRL-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 DPZ "SYSTEMATIC NAME" ACDLabs 10.04 5,7-diamino-2,3-dihydrophthalazine-1,4-dione DPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,7-diamino-2,3-dihydrophthalazine-1,4-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DPZ "Create component" 2000-06-06 RCSB DPZ "Modify descriptor" 2011-06-04 RCSB #