data_6WS # _chem_comp.id 6WS _chem_comp.name "1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 Cl4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-11 _chem_comp.pdbx_modified_date 2017-02-10 _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 318.025 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WS _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 5KRA _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 6WS CL1 CL1 CL 0 0 N N N -8.637 -72.419 -44.146 -5.186 2.183 -0.058 CL1 6WS 1 6WS C02 C1 C 0 1 Y N N -9.349 -70.916 -44.617 -3.682 1.315 -0.041 C02 6WS 2 6WS C03 C2 C 0 1 Y N N -8.606 -69.801 -44.888 -3.350 0.531 1.051 C03 6WS 3 6WS C04 C3 C 0 1 Y N N -9.218 -68.634 -45.283 -2.156 -0.160 1.069 C04 6WS 4 6WS C05 C4 C 0 1 Y N N -10.556 -68.633 -45.393 -1.284 -0.069 -0.014 C05 6WS 5 6WS C06 C5 C 0 1 N N N -11.355 -67.473 -45.801 -0.000 -0.810 0.000 C06 6WS 6 6WS C07 C6 C 0 1 Y N N -12.470 -67.117 -44.875 1.284 -0.069 0.014 C07 6WS 7 6WS C08 C7 C 0 1 Y N N -13.813 -67.101 -45.190 1.625 0.718 1.113 C08 6WS 8 6WS C09 C8 C 0 1 Y N N -14.701 -66.759 -44.203 2.821 1.405 1.122 C09 6WS 9 6WS C10 C9 C 0 1 Y N N -14.213 -66.452 -42.957 3.682 1.315 0.041 C10 6WS 10 6WS CL2 CL2 CL 0 0 N N N -15.224 -65.994 -41.665 5.186 2.182 0.058 CL2 6WS 11 6WS C12 C10 C 0 1 Y N N -12.898 -66.498 -42.660 3.348 0.535 -1.053 C12 6WS 12 6WS C13 C11 C 0 1 Y N N -12.022 -66.835 -43.629 2.156 -0.161 -1.069 C13 6WS 13 6WS C14 C12 C 0 1 N N N -11.045 -66.833 -46.912 -0.000 -2.152 0.000 C14 6WS 14 6WS CL3 CL3 CL 0 0 N N N -9.676 -67.345 -47.836 1.503 -3.020 0.017 CL3 6WS 15 6WS CL4 CL4 CL 0 0 N N N -11.931 -65.487 -47.468 -1.503 -3.020 -0.016 CL4 6WS 16 6WS C17 C13 C 0 1 Y N N -11.273 -69.735 -45.142 -1.623 0.722 -1.111 C17 6WS 17 6WS C18 C14 C 0 1 Y N N -10.679 -70.875 -44.745 -2.822 1.405 -1.122 C18 6WS 18 6WS H1 H1 H 0 1 N N N -7.531 -69.837 -44.791 -4.027 0.461 1.890 H1 6WS 19 6WS H2 H2 H 0 1 N N N -8.641 -67.747 -45.498 -1.898 -0.771 1.922 H2 6WS 20 6WS H3 H3 H 0 1 N N N -14.154 -67.350 -46.184 0.954 0.789 1.957 H3 6WS 21 6WS H4 H4 H 0 1 N N N -15.762 -66.732 -44.402 3.087 2.015 1.973 H4 6WS 22 6WS H5 H5 H 0 1 N N N -12.552 -66.269 -41.663 4.023 0.468 -1.893 H5 6WS 23 6WS H6 H6 H 0 1 N N N -10.965 -66.880 -43.411 1.898 -0.772 -1.921 H6 6WS 24 6WS H7 H7 H 0 1 N N N -12.346 -69.709 -45.260 -0.950 0.796 -1.953 H7 6WS 25 6WS H8 H8 H 0 1 N N N -11.273 -71.751 -44.531 -3.085 2.017 -1.972 H8 6WS 26 # 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 6WS CL3 C14 SING N N 1 6WS CL4 C14 SING N N 2 6WS C14 C06 DOUB N N 3 6WS C06 C05 SING N N 4 6WS C06 C07 SING N N 5 6WS C05 C04 DOUB Y N 6 6WS C05 C17 SING Y N 7 6WS C04 C03 SING Y N 8 6WS C08 C07 DOUB Y N 9 6WS C08 C09 SING Y N 10 6WS C17 C18 DOUB Y N 11 6WS C03 C02 DOUB Y N 12 6WS C07 C13 SING Y N 13 6WS C18 C02 SING Y N 14 6WS C02 CL1 SING N N 15 6WS C09 C10 DOUB Y N 16 6WS C13 C12 DOUB Y N 17 6WS C10 C12 SING Y N 18 6WS C10 CL2 SING N N 19 6WS C03 H1 SING N N 20 6WS C04 H2 SING N N 21 6WS C08 H3 SING N N 22 6WS C09 H4 SING N N 23 6WS C12 H5 SING N N 24 6WS C13 H6 SING N N 25 6WS C17 H7 SING N N 26 6WS C18 H8 SING N N 27 # 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 6WS InChI InChI 1.03 "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" 6WS InChIKey InChI 1.03 UCNVFOCBFJOQAL-UHFFFAOYSA-N 6WS SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2" 6WS SMILES CACTVS 3.385 "Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2" 6WS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl" 6WS SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)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 6WS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6WS "Create component" 2016-07-11 RCSB 6WS "Initial release" 2017-02-15 RCSB #