data_NFZ
# 
_chem_comp.id                                    NFZ 
_chem_comp.name                                  NITROFURAZONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-NITRO-2-FURALDEHYDE SEMICARBAZONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-27 
_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                        198.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFZ 
_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        1YKI 
_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 
NFZ O4   O4   O 0  1 N N N 5.180 6.708 49.626 5.149  0.293  0.000  O4   NFZ 1  
NFZ C6   C6   C 0  1 N N N 5.740 6.948 48.586 3.950  0.488  0.000  C6   NFZ 2  
NFZ N4   N4   N 0  1 N N N 6.859 7.675 48.510 3.472  1.748  -0.001 N4   NFZ 3  
NFZ N3   N3   N 0  1 N N N 5.192 6.449 47.495 3.097  -0.556 0.001  N3   NFZ 4  
NFZ N2   N2   N 0  1 N N N 5.517 6.855 46.298 1.824  -0.349 0.001  N2   NFZ 5  
NFZ C5   C5   C 0  1 N N N 4.817 6.424 45.334 0.977  -1.387 0.001  C5   NFZ 6  
NFZ C3   C3   C 0  1 Y N N 5.143 6.901 44.003 -0.385 -1.165 0.001  C3   NFZ 7  
NFZ C4   C4   C 0  1 Y N N 4.474 6.668 42.864 -1.444 -2.194 -0.004 C4   NFZ 8  
NFZ C2   C2   C 0  1 Y N N 5.181 7.379 41.818 -2.625 -1.514 0.001  C2   NFZ 9  
NFZ O3   O3   O 0  1 Y N N 6.280 7.765 43.814 -1.007 0.036  0.001  O3   NFZ 10 
NFZ C1   C1   C 0  1 Y N N 6.227 7.993 42.398 -2.330 -0.148 0.000  C1   NFZ 11 
NFZ N1   N1   N 1  1 N N N 7.133 8.744 41.806 -3.341 0.941  0.000  N1   NFZ 12 
NFZ O1   O1   O 0  1 N N N 7.013 9.081 40.464 -2.954 2.199  0.000  O1   NFZ 13 
NFZ O2   O2   O -1 1 N N N 8.073 9.148 42.476 -4.625 0.647  0.000  O2   NFZ 14 
NFZ HN41 1HN4 H 0  0 N N N 7.544 7.246 49.133 4.085  2.499  -0.001 HN41 NFZ 15 
NFZ HN42 2HN4 H 0  0 N N N 7.333 7.878 47.630 2.514  1.904  -0.005 HN42 NFZ 16 
NFZ HN3  HN3  H 0  1 N N N 4.486 5.718 47.581 3.442  -1.463 0.001  HN3  NFZ 17 
NFZ H5   H5   H 0  1 N N N 4.019 5.718 45.619 1.360  -2.396 0.002  H5   NFZ 18 
NFZ H4   H4   H 0  1 N N N 3.566 6.045 42.803 -1.310 -3.266 -0.005 H4   NFZ 19 
NFZ H2   H2   H 0  1 N N N 4.956 7.443 40.740 -3.612 -1.952 0.001  H2   NFZ 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 
NFZ O4 C6   DOUB N N 1  
NFZ C6 N4   SING N N 2  
NFZ C6 N3   SING N N 3  
NFZ N4 HN41 SING N N 4  
NFZ N4 HN42 SING N N 5  
NFZ N3 N2   SING N N 6  
NFZ N3 HN3  SING N N 7  
NFZ N2 C5   DOUB N E 8  
NFZ C5 C3   SING N N 9  
NFZ C5 H5   SING N N 10 
NFZ C3 C4   DOUB Y N 11 
NFZ C3 O3   SING Y N 12 
NFZ C4 C2   SING Y N 13 
NFZ C4 H4   SING N N 14 
NFZ C2 C1   DOUB Y N 15 
NFZ C2 H2   SING N N 16 
NFZ O3 C1   SING Y N 17 
NFZ C1 N1   SING N N 18 
NFZ N1 O1   DOUB N N 19 
NFZ N1 O2   SING N N 20 
# 
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 
NFZ SMILES           ACDLabs              10.04 O=[N+]([O-])c1oc(/C=N/NC(=O)N)cc1                                                      
NFZ InChI            InChI                1.02b InChI=1/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+/f/h9H,7H2 
NFZ InChIKey         InChI                1.02b IAIWVQXQOWNYOU-BAKCHHEWDY                                                              
NFZ SMILES_CANONICAL CACTVS               3.341 NC(=O)N\N=C\c1oc(cc1)[N+]([O-])=O                                                      
NFZ SMILES           CACTVS               3.341 NC(=O)NN=Cc1oc(cc1)[N+]([O-])=O                                                        
NFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(oc1\C=N\NC(=O)N)[N+](=O)[O-]                                                      
NFZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(oc1C=NNC(=O)N)[N+](=O)[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 
NFZ "SYSTEMATIC NAME" ACDLabs              10.04 "5-nitrofuran-2-carbaldehyde semicarbazone" 
NFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(5-nitrofuran-2-yl)methylideneamino]urea   
# 
