data_PHH
# 
_chem_comp.id                                    PHH 
_chem_comp.name                                  4,5,6,7-TETRACHLORO-PHTHALIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H2 Cl4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-25 
_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                        271.912 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHH 
_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        1G0N 
_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 
PHH C1   C1   C  0 1 Y N N 98.724  71.755 -5.936 -1.229 0.000  -0.890 C1   PHH 1  
PHH C2   C2   C  0 1 Y N N 98.501  71.628 -4.585 -1.444 -0.004 0.468  C2   PHH 2  
PHH C3   C3   C  0 1 N N N 97.448  72.242 -3.710 -2.690 -0.005 1.319  C3   PHH 3  
PHH O4   O4   O  0 1 N N N 97.608  71.817 -2.448 -2.241 -0.003 2.702  O4   PHH 4  
PHH C5   C5   C  0 1 N N N 98.771  70.906 -2.439 -0.898 -0.001 2.727  C5   PHH 5  
PHH C6   C6   C  0 1 Y N N 99.306  70.821 -3.822 -0.363 -0.001 1.354  C6   PHH 6  
PHH C7   C7   C  0 1 Y N N 100.375 70.135 -4.361 0.939  -0.000 0.848  C7   PHH 7  
PHH CL7  CL7  CL 0 0 N N N 101.358 69.143 -3.346 2.294  0.003  1.933  CL7  PHH 8  
PHH C8   C8   C  0 1 Y N N 100.633 70.252 -5.711 1.145  -0.001 -0.517 C8   PHH 9  
PHH CL8  CL8  CL 0 0 N N N 102.003 69.373 -6.358 2.762  0.001  -1.148 CL8  PHH 10 
PHH C9   C9   C  0 1 Y N N 99.810  71.054 -6.517 0.066  -0.003 -1.386 C9   PHH 11 
PHH CL9  CL9  CL 0 0 N N N 100.109 71.201 -8.238 0.335  -0.004 -3.101 CL9  PHH 12 
PHH CL10 CL10 CL 0 0 N N N 97.659  72.769 -6.861 -2.578 0.007  -1.983 CL10 PHH 13 
PHH O11  O11  O  0 1 N N N 99.256  70.264 -1.394 -0.221 0.001  3.736  O11  PHH 14 
PHH H31  1H3  H  0 1 N N N 97.438  73.354 -3.781 -3.279 -0.899 1.118  H31  PHH 15 
PHH H32  2H3  H  0 1 N N N 96.418  72.048 -4.091 -3.282 0.887  1.117  H32  PHH 16 
# 
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 
PHH C1 C2   DOUB Y N 1  
PHH C1 C9   SING Y N 2  
PHH C1 CL10 SING N N 3  
PHH C2 C3   SING N N 4  
PHH C2 C6   SING Y N 5  
PHH C3 O4   SING N N 6  
PHH C3 H31  SING N N 7  
PHH C3 H32  SING N N 8  
PHH O4 C5   SING N N 9  
PHH C5 C6   SING N N 10 
PHH C5 O11  DOUB N N 11 
PHH C6 C7   DOUB Y N 12 
PHH C7 CL7  SING N N 13 
PHH C7 C8   SING Y N 14 
PHH C8 CL8  SING N N 15 
PHH C8 C9   DOUB Y N 16 
PHH C9 CL9  SING N N 17 
# 
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 
PHH SMILES           ACDLabs              10.04 O=C1OCc2c1c(Cl)c(Cl)c(Cl)c2Cl                                
PHH InChI            InChI                1.02b InChI=1/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 
PHH InChIKey         InChI                1.02b NMWKWBPNKPGATC-UHFFFAOYAH                                    
PHH SMILES_CANONICAL CACTVS               3.341 Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl                                
PHH SMILES           CACTVS               3.341 Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl                                
PHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1                            
PHH SMILES           "OpenEye OEToolkits" 1.5.0 C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1                            
# 
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 
PHH "SYSTEMATIC NAME" ACDLabs              10.04 4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one 
PHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5,6,7-tetrachloro-3H-2-benzofuran-1-one  
# 
