data_TCZ
# 
_chem_comp.id                                    TCZ 
_chem_comp.name                                  1,3,5-TRICHLORO-BENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H3 Cl3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-09 
_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                        181.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCZ 
_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        1J51 
_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 
TCZ C1  C1  C  0 1 Y N N 45.741 -45.041 -144.518 0.018  -0.000 -1.383 C1  TCZ 1  
TCZ C2  C2  C  0 1 Y N N 45.715 -45.138 -145.948 1.207  0.000  -0.675 C2  TCZ 2  
TCZ C3  C3  C  0 1 Y N N 44.449 -45.376 -146.589 1.188  -0.000 0.707  C3  TCZ 3  
TCZ C4  C4  C  0 1 Y N N 43.255 -45.509 -145.822 -0.018 0.000  1.383  C4  TCZ 4  
TCZ C5  C5  C  0 1 Y N N 43.327 -45.400 -144.393 -1.207 -0.000 0.675  C5  TCZ 5  
TCZ C6  C6  C  0 1 Y N N 44.550 -45.171 -143.745 -1.188 0.004  -0.707 C6  TCZ 6  
TCZ CL1 CL1 CL 0 0 N N N 47.184 -44.778 -143.703 0.042  -0.000 -3.119 CL1 TCZ 7  
TCZ CL3 CL3 CL 0 0 N N N 44.377 -45.504 -148.291 2.680  0.000  1.596  CL3 TCZ 8  
TCZ CL5 CL5 CL 0 0 N N N 41.930 -45.548 -143.437 -2.722 -0.000 1.522  CL5 TCZ 9  
TCZ H2  H2  H  0 1 N N N 46.641 -45.032 -146.537 2.149  0.000  -1.202 H2  TCZ 10 
TCZ H4  H4  H  0 1 N N N 42.291 -45.693 -146.325 -0.033 -0.000 2.463  H4  TCZ 11 
TCZ H6  H6  H  0 1 N N N 44.574 -45.094 -142.644 -2.116 0.004  -1.260 H6  TCZ 12 
# 
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 
TCZ C1 C2  DOUB Y N 1  
TCZ C1 C6  SING Y N 2  
TCZ C1 CL1 SING N N 3  
TCZ C2 C3  SING Y N 4  
TCZ C2 H2  SING N N 5  
TCZ C3 C4  DOUB Y N 6  
TCZ C3 CL3 SING N N 7  
TCZ C4 C5  SING Y N 8  
TCZ C4 H4  SING N N 9  
TCZ C5 C6  DOUB Y N 10 
TCZ C5 CL5 SING N N 11 
TCZ C6 H6  SING N N 12 
# 
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 
TCZ SMILES           ACDLabs              10.04 Clc1cc(Cl)cc(Cl)c1                         
TCZ InChI            InChI                1.02b InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H 
TCZ InChIKey         InChI                1.02b XKEFYDZQGKAQCN-UHFFFAOYAQ                  
TCZ SMILES_CANONICAL CACTVS               3.341 Clc1cc(Cl)cc(Cl)c1                         
TCZ SMILES           CACTVS               3.341 Clc1cc(Cl)cc(Cl)c1                         
TCZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1Cl)Cl)Cl                         
TCZ SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1Cl)Cl)Cl                         
# 
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 
TCZ "SYSTEMATIC NAME" ACDLabs              10.04 1,3,5-trichlorobenzene 
TCZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3,5-trichlorobenzene 
# 
