data_6WT # _chem_comp.id 6WT _chem_comp.name "1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 Cl5" _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 354.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WT _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 6WT C01 C1 C 0 1 Y N N 19.264 -59.363 -47.185 1.295 0.807 0.608 C01 6WT 1 6WT C02 C2 C 0 1 Y N N 20.262 -59.093 -46.282 2.419 1.559 0.895 C02 6WT 2 6WT C03 C3 C 0 1 Y N N 19.899 -58.630 -45.037 3.490 1.563 0.020 C03 6WT 3 6WT CL1 CL1 CL 0 0 N N N 21.086 -58.280 -43.877 4.902 2.506 0.381 CL1 6WT 4 6WT C04 C4 C 0 1 Y N N 18.605 -58.431 -44.652 3.436 0.815 -1.142 C04 6WT 5 6WT C05 C5 C 0 1 Y N N 17.594 -58.699 -45.553 2.312 0.064 -1.429 C05 6WT 6 6WT C06 C6 C 0 1 Y N N 17.932 -59.192 -46.808 1.241 0.060 -0.554 C06 6WT 7 6WT C07 C7 C 0 1 N N N 16.923 -59.450 -47.716 0.016 -0.759 -0.867 C07 6WT 8 6WT C08 C8 C 0 1 N N N 16.855 -60.634 -48.691 0.001 -2.011 0.012 C08 6WT 9 6WT CL5 CL2 CL 0 0 N N N 17.453 -62.186 -48.224 0.173 -1.533 1.742 CL5 6WT 10 6WT CL3 CL3 CL 0 0 N N N 15.245 -60.742 -49.347 -1.557 -2.889 -0.217 CL3 6WT 11 6WT CL4 CL4 CL 0 0 N N N 17.936 -60.463 -50.017 1.371 -3.088 -0.452 CL4 6WT 12 6WT C09 C9 C 0 1 Y N N 16.299 -58.309 -48.184 -1.219 0.060 -0.594 C09 6WT 13 6WT C10 C10 C 0 1 Y N N 17.107 -57.339 -48.753 -1.534 1.129 -1.413 C10 6WT 14 6WT C11 C11 C 0 1 Y N N 16.511 -56.178 -49.218 -2.670 1.877 -1.166 C11 6WT 15 6WT C12 C12 C 0 1 Y N N 15.142 -56.025 -49.103 -3.491 1.557 -0.100 C12 6WT 16 6WT CL2 CL5 CL 0 0 N N N 14.367 -54.601 -49.650 -4.918 2.496 0.209 CL2 6WT 17 6WT C13 C13 C 0 1 Y N N 14.353 -56.996 -48.526 -3.176 0.488 0.719 C13 6WT 18 6WT C14 C14 C 0 1 Y N N 14.924 -58.159 -48.076 -2.040 -0.260 0.471 C14 6WT 19 6WT H1 H1 H 0 1 N N N 19.508 -59.705 -48.180 0.460 0.800 1.293 H1 6WT 20 6WT H2 H2 H 0 1 N N N 21.300 -59.239 -46.540 2.460 2.143 1.803 H2 6WT 21 6WT H3 H3 H 0 1 N N N 18.376 -58.070 -43.660 4.272 0.818 -1.826 H3 6WT 22 6WT H4 H4 H 0 1 N N N 16.561 -58.529 -45.288 2.269 -0.520 -2.336 H4 6WT 23 6WT H5 H5 H 0 1 N N N 16.148 -59.789 -47.013 0.033 -1.052 -1.916 H5 6WT 24 6WT H6 H6 H 0 1 N N N 18.174 -57.484 -48.832 -0.892 1.379 -2.244 H6 6WT 25 6WT H7 H7 H 0 1 N N N 17.111 -55.400 -49.666 -2.915 2.712 -1.806 H7 6WT 26 6WT H8 H8 H 0 1 N N N 13.289 -56.842 -48.428 -3.816 0.237 1.551 H8 6WT 27 6WT H9 H9 H 0 1 N N N 14.316 -58.942 -47.647 -1.796 -1.098 1.108 H9 6WT 28 # 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 6WT CL4 C08 SING N N 1 6WT CL2 C12 SING N N 2 6WT CL3 C08 SING N N 3 6WT C11 C12 DOUB Y N 4 6WT C11 C10 SING Y N 5 6WT C12 C13 SING Y N 6 6WT C10 C09 DOUB Y N 7 6WT C08 CL5 SING N N 8 6WT C08 C07 SING N N 9 6WT C13 C14 DOUB Y N 10 6WT C09 C14 SING Y N 11 6WT C09 C07 SING N N 12 6WT C07 C06 SING N N 13 6WT C01 C06 DOUB Y N 14 6WT C01 C02 SING Y N 15 6WT C06 C05 SING Y N 16 6WT C02 C03 DOUB Y N 17 6WT C05 C04 DOUB Y N 18 6WT C03 C04 SING Y N 19 6WT C03 CL1 SING N N 20 6WT C01 H1 SING N N 21 6WT C02 H2 SING N N 22 6WT C04 H3 SING N N 23 6WT C05 H4 SING N N 24 6WT C07 H5 SING N N 25 6WT C10 H6 SING N N 26 6WT C11 H7 SING N N 27 6WT C13 H8 SING N N 28 6WT C14 H9 SING N N 29 # 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 6WT InChI InChI 1.03 "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" 6WT InChIKey InChI 1.03 YVGGHNCTFXOJCH-UHFFFAOYSA-N 6WT SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl" 6WT SMILES CACTVS 3.385 "Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl" 6WT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl" 6WT SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)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 6WT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]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 6WT "Create component" 2016-07-11 RCSB 6WT "Initial release" 2017-02-15 RCSB #