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 #