data_APZ
# 
_chem_comp.id                                    APZ 
_chem_comp.name                                  4-AMINOPHTHALHYDRAZIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-24 
_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                        177.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     APZ 
_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        1ENU 
_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 
APZ N10  N10  N 0 1 Y N N 15.857 17.017 23.900 0.199  0.000  -2.576 N10  APZ 1  
APZ C5   C5   C 0 1 Y N N 15.418 16.808 22.654 1.167  0.000  -1.639 C5   APZ 2  
APZ O11  O11  O 0 1 N N N 14.255 16.450 22.463 2.337  -0.000 -1.968 O11  APZ 3  
APZ C2   C2   C 0 1 Y N N 16.327 16.993 21.517 0.797  -0.000 -0.210 C2   APZ 4  
APZ C6   C6   C 0 1 Y N N 15.913 16.794 20.185 1.762  -0.000 0.789  C6   APZ 5  
APZ C12  C12  C 0 1 Y N N 16.818 16.995 19.133 1.375  0.000  2.114  C12  APZ 6  
APZ C9   C9   C 0 1 Y N N 18.139 17.402 19.408 0.025  0.000  2.455  C9   APZ 7  
APZ C4   C4   C 0 1 Y N N 18.552 17.607 20.733 -0.951 -0.005 1.462  C4   APZ 8  
APZ C1   C1   C 0 1 Y N N 17.649 17.411 21.790 -0.571 0.000  0.130  C1   APZ 9  
APZ C3   C3   C 0 1 Y N N 18.056 17.617 23.186 -1.572 0.000  -0.959 C3   APZ 10 
APZ O8   O8   O 0 1 N N N 19.202 17.973 23.450 -2.759 0.000  -0.701 O8   APZ 11 
APZ N7   N7   N 0 1 Y N N 17.167 17.420 24.164 -1.155 0.000  -2.240 N7   APZ 12 
APZ N13  N13  N 0 1 N N N 19.014 17.598 18.390 -0.349 0.001  3.795  N13  APZ 13 
APZ H10  H10  H 0 1 N N N 15.187 16.867 24.654 0.451  0.000  -3.513 H10  APZ 14 
APZ H6   H6   H 0 1 N N N 14.878 16.480 19.965 2.811  0.000  0.531  H6   APZ 15 
APZ H12  H12  H 0 1 N N N 16.491 16.833 18.091 2.124  0.000  2.892  H12  APZ 16 
APZ H4   H4   H 0 1 N N N 19.587 17.922 20.943 -1.997 -0.009 1.729  H4   APZ 17 
APZ H7   H7   H 0 1 N N N 17.490 17.578 25.118 -1.816 0.001  -2.950 H7   APZ 18 
APZ H131 1H13 H 0 0 N N N 19.970 17.892 18.589 0.329  0.001  4.488  H131 APZ 19 
APZ H132 2H13 H 0 0 N N N 18.602 18.261 17.733 -1.288 0.006  4.035  H132 APZ 20 
# 
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 
APZ N10 C5   SING Y N 1  
APZ N10 N7   SING Y N 2  
APZ N10 H10  SING N N 3  
APZ C5  O11  DOUB N N 4  
APZ C5  C2   SING Y N 5  
APZ C2  C6   DOUB Y N 6  
APZ C2  C1   SING Y N 7  
APZ C6  C12  SING Y N 8  
APZ C6  H6   SING N N 9  
APZ C12 C9   DOUB Y N 10 
APZ C12 H12  SING N N 11 
APZ C9  C4   SING Y N 12 
APZ C9  N13  SING N N 13 
APZ C4  C1   DOUB Y N 14 
APZ C4  H4   SING N N 15 
APZ C1  C3   SING Y N 16 
APZ C3  O8   DOUB N N 17 
APZ C3  N7   SING Y N 18 
APZ N7  H7   SING N N 19 
APZ N13 H131 SING N N 20 
APZ N13 H132 SING N N 21 
# 
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 
APZ SMILES           ACDLabs              10.04 O=C2c1c(ccc(N)c1)C(=O)NN2                                                                  
APZ InChI            InChI                1.02b InChI=1/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)/f/h10-11H 
APZ InChIKey         InChI                1.02b HUDPLKWXRLNSPC-PZWAIHAUCT                                                                  
APZ SMILES_CANONICAL CACTVS               3.341 Nc1ccc2C(=O)NNC(=O)c2c1                                                                    
APZ SMILES           CACTVS               3.341 Nc1ccc2C(=O)NNC(=O)c2c1                                                                    
APZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1N)C(=O)NNC2=O                                                                    
APZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1N)C(=O)NNC2=O                                                                    
# 
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 
APZ "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-2,3-dihydrophthalazine-1,4-dione 
APZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-amino-2,3-dihydrophthalazine-1,4-dione 
# 
