data_PHJ
# 
_chem_comp.id                                    PHJ 
_chem_comp.name                                  N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[(AMINOOXY)CARBONYL]ANILINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-27 
_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                        152.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHJ 
_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        ? 
_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 
PHJ N   N   N 0 1 N N N 21.127 42.731 97.326  0.875  0.345  0.579  N   PHJ 1  
PHJ C   C   C 0 1 N N N 20.131 43.475 97.845  0.096  -0.040 1.610  C   PHJ 2  
PHJ O   O   O 0 1 N N N 20.124 43.641 99.175  0.480  0.212  2.875  O   PHJ 3  
PHJ OXT OXT O 0 1 N Y N 19.319 44.115 97.131  -0.952 -0.615 1.396  OXT PHJ 4  
PHJ C1  C1  C 0 1 Y N N 21.247 42.373 96.034  0.421  0.193  -0.735 C1  PHJ 5  
PHJ C2  C2  C 0 1 Y N N 22.299 41.505 95.681  -0.916 0.407  -1.039 C2  PHJ 6  
PHJ C3  C3  C 0 1 Y N N 22.382 40.974 94.380  -1.360 0.256  -2.338 C3  PHJ 7  
PHJ C4  C4  C 0 1 Y N N 21.411 41.314 93.424  -0.474 -0.107 -3.335 C4  PHJ 8  
PHJ C5  C5  C 0 1 Y N N 20.362 42.191 93.766  0.858  -0.321 -3.036 C5  PHJ 9  
PHJ C6  C6  C 0 1 Y N N 20.279 42.731 95.063  1.310  -0.166 -1.740 C6  PHJ 10 
PHJ N2  N2  N 0 1 N N N 18.973 44.234 99.575  -0.272 -0.160 3.872  N2  PHJ 11 
PHJ H   H   H 0 1 N N N 21.853 42.411 97.967  1.750  0.728  0.750  H   PHJ 12 
PHJ H2  H2  H 0 1 N N N 23.064 41.239 96.430  -1.608 0.690  -0.260 H2  PHJ 13 
PHJ H3  H3  H 0 1 N N N 23.207 40.293 94.112  -2.401 0.421  -2.574 H3  PHJ 14 
PHJ H4  H4  H 0 1 N N N 21.469 40.895 92.406  -0.824 -0.224 -4.350 H4  PHJ 15 
PHJ H5  H5  H 0 1 N N N 19.601 42.456 93.012  1.547  -0.605 -3.817 H5  PHJ 16 
PHJ H6  H6  H 0 1 N N N 19.465 43.429 95.322  2.351  -0.333 -1.507 H6  PHJ 17 
PHJ H21 1H2 H 0 1 N N N 18.833 45.200 99.871  0.200  0.124  4.716  H21 PHJ 18 
PHJ H22 2H2 H 0 1 N N N 18.455 44.081 100.440 -1.119 0.384  3.816  H22 PHJ 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 
PHJ N  C   SING N N 1  
PHJ N  C1  SING N N 2  
PHJ N  H   SING N N 3  
PHJ C  O   SING N N 4  
PHJ C  OXT DOUB N N 5  
PHJ O  N2  SING N N 6  
PHJ C1 C2  DOUB Y N 7  
PHJ C1 C6  SING Y N 8  
PHJ C2 C3  SING Y N 9  
PHJ C2 H2  SING N N 10 
PHJ C3 C4  DOUB Y N 11 
PHJ C3 H3  SING N N 12 
PHJ C4 C5  SING Y N 13 
PHJ C4 H4  SING N N 14 
PHJ C5 C6  DOUB Y N 15 
PHJ C5 H5  SING N N 16 
PHJ C6 H6  SING N N 17 
PHJ N2 H21 SING N N 18 
PHJ N2 H22 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 
PHJ SMILES           ACDLabs              10.04 O=C(ON)Nc1ccccc1                                                     
PHJ InChI            InChI                1.02b InChI=1/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H 
PHJ InChIKey         InChI                1.02b YQHOHPOCZUAUKP-BGGKNDAXCG                                            
PHJ SMILES_CANONICAL CACTVS               3.341 NOC(=O)Nc1ccccc1                                                     
PHJ SMILES           CACTVS               3.341 NOC(=O)Nc1ccccc1                                                     
PHJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)ON                                                   
PHJ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)ON                                                   
# 
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 
PHJ "SYSTEMATIC NAME" ACDLabs              10.04 N-[(aminooxy)carbonyl]aniline 
PHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "amino N-phenylcarbamate"     
# 
