data_8GB
# 
_chem_comp.id                                    8GB 
_chem_comp.name                                  "1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 Cl2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-06 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        219.065 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8GB 
_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        5N1O 
_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 
8GB C4  C1  C  0 1 Y N N -13.780 23.659 -25.607 -0.813 1.599  -0.082 C4  8GB 1  
8GB C5  C2  C  0 1 Y N N -13.112 24.736 -26.152 0.531  1.435  -0.384 C5  8GB 2  
8GB C6  C3  C  0 1 Y N N -13.473 26.036 -25.808 1.069  0.171  -0.517 C6  8GB 3  
8GB C7  C4  C  0 1 Y N N -14.501 26.227 -24.883 0.268  -0.948 -0.349 C7  8GB 4  
8GB C8  C5  C  0 1 N N N -12.666 27.172 -26.342 2.531  0.006  -0.847 C8  8GB 5  
8GB CL1 CL1 CL 0 0 N N N -13.338 22.032 -26.108 -1.474 3.196  0.075  CL1 8GB 6  
8GB C3  C6  C  0 1 Y N N -14.793 23.835 -24.682 -1.626 0.500  0.089  C3  8GB 7  
8GB CL  CL2 CL 0 0 N N N -10.935 26.956 -25.908 3.485  -0.076 0.681  CL  8GB 8  
8GB O1  O1  O  0 1 N N N -14.843 27.490 -24.515 0.796  -2.190 -0.479 O1  8GB 9  
8GB C2  C7  C  0 1 Y N N -15.141 25.128 -24.285 -1.094 -0.789 -0.043 C2  8GB 10 
8GB C1  C8  C  0 1 N N N -16.147 25.361 -23.204 -1.953 -1.965 0.137  C1  8GB 11 
8GB O   O2  O  0 1 N N N -16.527 26.511 -22.923 -1.488 -3.079 0.022  O   8GB 12 
8GB C   C9  C  0 1 N N N -16.738 24.189 -22.501 -3.413 -1.788 0.466  C   8GB 13 
8GB H4  H1  H  0 1 N N N -12.304 24.570 -26.850 1.161  2.303  -0.517 H4  8GB 14 
8GB H6  H2  H  0 1 N N N -13.034 28.115 -25.911 2.674  -0.913 -1.414 H6  8GB 15 
8GB H7  H3  H  0 1 N N N -12.765 27.206 -27.437 2.867  0.856  -1.440 H7  8GB 16 
8GB H3  H4  H  0 1 N N N -15.310 22.981 -24.271 -2.672 0.632  0.324  H3  8GB 17 
8GB H5  H5  H  0 1 N N N -15.527 27.454 -23.857 1.141  -2.559 0.345  H5  8GB 18 
8GB H1  H6  H  0 1 N N N -17.487 24.536 -21.774 -3.645 -0.725 0.529  H1  8GB 19 
8GB H   H7  H  0 1 N N N -17.219 23.526 -23.235 -4.019 -2.247 -0.315 H   8GB 20 
8GB H2  H8  H  0 1 N N N -15.944 23.639 -21.974 -3.631 -2.265 1.422  H2  8GB 21 
# 
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 
8GB C8  CL SING N N 1  
8GB C8  C6 SING N N 2  
8GB C5  C6 DOUB Y N 3  
8GB C5  C4 SING Y N 4  
8GB CL1 C4 SING N N 5  
8GB C6  C7 SING Y N 6  
8GB C4  C3 DOUB Y N 7  
8GB C7  O1 SING N N 8  
8GB C7  C2 DOUB Y N 9  
8GB C3  C2 SING Y N 10 
8GB C2  C1 SING N N 11 
8GB C1  O  DOUB N N 12 
8GB C1  C  SING N N 13 
8GB C5  H4 SING N N 14 
8GB C8  H6 SING N N 15 
8GB C8  H7 SING N N 16 
8GB C3  H3 SING N N 17 
8GB O1  H5 SING N N 18 
8GB C   H1 SING N N 19 
8GB C   H  SING N N 20 
8GB C   H2 SING N N 21 
# 
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 
8GB InChI            InChI                1.03  "InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3" 
8GB InChIKey         InChI                1.03  WWNJCGKNKZXVIS-UHFFFAOYSA-N                                            
8GB SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1cc(Cl)cc(CCl)c1O"                                             
8GB SMILES           CACTVS               3.385 "CC(=O)c1cc(Cl)cc(CCl)c1O"                                             
8GB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cc(cc(c1O)CCl)Cl"                                             
8GB SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cc(cc(c1O)CCl)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 
8GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8GB "Create component" 2017-02-06 EBI  
8GB "Initial release"  2018-02-28 RCSB 
# 
