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                    2008-10-14 
_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                        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 InChI            InChI                1.02b InChI=1/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)/f/h11-12H 
DPZ InChIKey         InChI                1.02b BAOICLZZDLLDRL-WYCIUFAECS                                                                        
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                                                                       
# 
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 
# 
