data_3FZ
# 
_chem_comp.id                                    3FZ 
_chem_comp.name                                  3-formylbenzenecarboximidamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-08 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3FZ 
_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        3A7V 
_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 
3FZ O    O    O 0 1 N N N -1.693 -18.907 16.148 3.739  -0.602 -0.001 O    3FZ 1  
3FZ C1   C1   C 0 1 N N N -2.060 -13.608 18.342 -2.312 -0.475 -0.002 C1   3FZ 2  
3FZ N1   N1   N 0 1 N N N -1.653 -12.332 18.403 -3.409 0.359  -0.002 N1   3FZ 3  
3FZ C2   C2   C 0 1 Y N N -1.769 -14.434 17.127 -0.946 0.097  -0.001 C2   3FZ 4  
3FZ N2   N2   N 0 1 N N N -2.684 -14.143 19.303 -2.477 -1.767 0.002  N2   3FZ 5  
3FZ C3   C3   C 0 1 Y N N -1.080 -13.920 16.028 -0.768 1.481  0.000  C3   3FZ 6  
3FZ C4   C4   C 0 1 Y N N -0.833 -14.729 14.912 0.504  2.019  0.001  C4   3FZ 7  
3FZ C5   C5   C 0 1 Y N N -1.278 -16.057 14.920 1.609  1.192  0.001  C5   3FZ 8  
3FZ C6   C6   C 0 1 Y N N -1.956 -16.556 16.035 1.446  -0.198 -0.001 C6   3FZ 9  
3FZ C7   C7   C 0 1 N N N -2.455 -17.951 16.127 2.624  -1.079 -0.002 C7   3FZ 10 
3FZ C8   C8   C 0 1 Y N N -2.198 -15.752 17.130 0.162  -0.745 0.004  C8   3FZ 11 
3FZ HN1  HN1  H 0 1 N N N -1.842 -11.785 19.219 -3.286 1.321  -0.001 HN1  3FZ 12 
3FZ HN1A HN1A H 0 0 N N N -1.161 -11.927 17.633 -4.304 -0.016 -0.003 HN1A 3FZ 13 
3FZ HN2  HN2  H 0 1 N N N -2.913 -15.098 19.115 -1.705 -2.355 0.002  HN2  3FZ 14 
3FZ H3   H3   H 0 1 N N N -0.736 -12.896 16.038 -1.629 2.134  0.000  H3   3FZ 15 
3FZ H4   H4   H 0 1 N N N -0.306 -14.334 14.056 0.635  3.091  0.002  H4   3FZ 16 
3FZ H5   H5   H 0 1 N N N -1.097 -16.694 14.066 2.602  1.619  0.001  H5   3FZ 17 
3FZ H7   H7   H 0 1 N N N -3.520 -18.126 16.177 2.497  -2.152 -0.003 H7   3FZ 18 
3FZ H8   H8   H 0 1 N N N -2.721 -16.149 17.988 0.029  -1.817 0.008  H8   3FZ 19 
# 
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 
3FZ O  C7   DOUB N N 1  
3FZ C1 N1   SING N N 2  
3FZ C1 C2   SING N N 3  
3FZ C1 N2   DOUB N N 4  
3FZ C2 C3   DOUB Y N 5  
3FZ C2 C8   SING Y N 6  
3FZ C3 C4   SING Y N 7  
3FZ C4 C5   DOUB Y N 8  
3FZ C5 C6   SING Y N 9  
3FZ C6 C7   SING N N 10 
3FZ C6 C8   DOUB Y N 11 
3FZ N1 HN1  SING N N 12 
3FZ N1 HN1A SING N N 13 
3FZ N2 HN2  SING N N 14 
3FZ C3 H3   SING N N 15 
3FZ C4 H4   SING N N 16 
3FZ C5 H5   SING N N 17 
3FZ C7 H7   SING N N 18 
3FZ C8 H8   SING N N 19 
# 
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 
3FZ SMILES           ACDLabs              11.02 "O=Cc1cccc(C(=[N@H])N)c1"                                     
3FZ SMILES_CANONICAL CACTVS               3.352 "NC(=N)c1cccc(C=O)c1"                                         
3FZ SMILES           CACTVS               3.352 "NC(=N)c1cccc(C=O)c1"                                         
3FZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\c1cccc(c1)C=O)/N"                                   
3FZ SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C(=N)N)C=O"                                       
3FZ InChI            InChI                1.03  "InChI=1S/C8H8N2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-5H,(H3,9,10)" 
3FZ InChIKey         InChI                1.03  GXPBBYFOLVWXRG-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 
3FZ "SYSTEMATIC NAME" ACDLabs              11.02 3-formylbenzenecarboximidamide    
3FZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-methanoylbenzenecarboximidamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3FZ "Create component"     2009-10-08 PDBJ 
3FZ "Modify aromatic_flag" 2011-06-04 RCSB 
3FZ "Modify descriptor"    2011-06-04 RCSB 
#