data_5EU # _chem_comp.id 5EU _chem_comp.name "4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-17 _chem_comp.pdbx_modified_date 2016-04-29 _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 351.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5EU _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 5DRJ _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 5EU O01 O1 O 0 1 N N N -20.622 -30.684 -10.967 6.689 1.260 0.241 O01 5EU 1 5EU C02 C1 C 0 1 Y N N -20.453 -29.884 -9.753 5.375 0.933 0.130 C02 5EU 2 5EU C03 C2 C 0 1 Y N N -20.946 -30.342 -8.495 4.439 1.915 -0.165 C03 5EU 3 5EU C04 C3 C 0 1 Y N N -20.793 -29.590 -7.422 3.105 1.588 -0.278 C04 5EU 4 5EU C05 C4 C 0 1 Y N N -20.135 -28.366 -7.520 2.694 0.266 -0.096 C05 5EU 5 5EU C06 C5 C 0 1 Y N N -19.936 -27.519 -6.303 1.265 -0.089 -0.217 C06 5EU 6 5EU C07 C6 C 0 1 Y N N -20.991 -26.625 -5.801 0.776 -1.100 -0.965 C07 5EU 7 5EU C08 C7 C 0 1 Y N N -20.450 -25.929 -4.582 -0.592 -1.241 -0.923 C08 5EU 8 5EU C09 C8 C 0 1 N N N -21.251 -24.999 -3.837 -1.321 -2.312 -1.692 C09 5EU 9 5EU C10 C9 C 0 1 Y N N -19.081 -26.318 -4.254 -1.230 -0.346 -0.140 C10 5EU 10 5EU C11 C10 C 0 1 Y N N -18.344 -25.748 -3.029 -2.691 -0.289 0.071 C11 5EU 11 5EU C12 C11 C 0 1 Y N N -17.056 -25.413 -3.018 -3.372 0.924 -0.063 C12 5EU 12 5EU CL1 CL1 CL 0 0 N N N -16.014 -25.616 -4.429 -2.502 2.368 -0.478 CL1 5EU 13 5EU C14 C12 C 0 1 Y N N -16.444 -24.895 -1.903 -4.736 0.972 0.135 C14 5EU 14 5EU C15 C13 C 0 1 Y N N -17.128 -24.693 -0.761 -5.432 -0.182 0.467 C15 5EU 15 5EU O16 O2 O 0 1 N N N -16.455 -24.190 0.284 -6.777 -0.131 0.662 O16 5EU 16 5EU C17 C14 C 0 1 Y N N -18.435 -25.013 -0.704 -4.760 -1.390 0.601 C17 5EU 17 5EU C18 C15 C 0 1 Y N N -19.045 -25.530 -1.849 -3.397 -1.448 0.400 C18 5EU 18 5EU S19 S1 S 0 1 Y N N -18.611 -27.390 -5.392 -0.057 0.737 0.598 S19 5EU 19 5EU C20 C16 C 0 1 Y N N -19.672 -27.932 -8.702 3.639 -0.720 0.201 C20 5EU 20 5EU CL2 CL2 CL 0 0 N N N -18.851 -26.406 -8.785 3.135 -2.365 0.429 CL2 5EU 21 5EU C22 C17 C 0 1 Y N N -19.830 -28.706 -9.827 4.973 -0.384 0.307 C22 5EU 22 5EU H1 H1 H 0 1 N N N -21.080 -31.489 -10.755 6.959 1.508 1.136 H1 5EU 23 5EU H2 H2 H 0 1 N N N -21.442 -31.299 -8.422 4.758 2.938 -0.306 H2 5EU 24 5EU H3 H3 H 0 1 N N N -21.177 -29.923 -6.469 2.378 2.354 -0.508 H3 5EU 25 5EU H4 H4 H 0 1 N N N -21.974 -26.493 -6.229 1.409 -1.749 -1.553 H4 5EU 26 5EU H5 H5 H 0 1 N N N -21.808 -25.538 -3.056 -1.484 -3.176 -1.046 H5 5EU 27 5EU H6 H6 H 0 1 N N N -20.599 -24.247 -3.369 -2.282 -1.926 -2.031 H6 5EU 28 5EU H7 H7 H 0 1 N N N -21.959 -24.500 -4.515 -0.725 -2.611 -2.554 H7 5EU 29 5EU H8 H8 H 0 1 N N N -15.394 -24.645 -1.943 -5.264 1.909 0.033 H8 5EU 30 5EU H9 H9 H 0 1 N N N -17.043 -24.095 1.024 -7.296 -0.283 -0.140 H9 5EU 31 5EU H10 H10 H 0 1 N N N -18.999 -24.873 0.207 -5.305 -2.285 0.859 H10 5EU 32 5EU H11 H11 H 0 1 N N N -20.098 -25.769 -1.816 -2.876 -2.389 0.499 H11 5EU 33 5EU H12 H12 H 0 1 N N N -19.448 -28.359 -10.776 5.705 -1.146 0.532 H12 5EU 34 # 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 5EU O01 C02 SING N N 1 5EU C22 C02 DOUB Y N 2 5EU C22 C20 SING Y N 3 5EU C02 C03 SING Y N 4 5EU CL2 C20 SING N N 5 5EU C20 C05 DOUB Y N 6 5EU C03 C04 DOUB Y N 7 5EU C05 C04 SING Y N 8 5EU C05 C06 SING N N 9 5EU C06 C07 DOUB Y N 10 5EU C06 S19 SING Y N 11 5EU C07 C08 SING Y N 12 5EU S19 C10 SING Y N 13 5EU C08 C10 DOUB Y N 14 5EU C08 C09 SING N N 15 5EU CL1 C12 SING N N 16 5EU C10 C11 SING N N 17 5EU C11 C12 DOUB Y N 18 5EU C11 C18 SING Y N 19 5EU C12 C14 SING Y N 20 5EU C14 C15 DOUB Y N 21 5EU C18 C17 DOUB Y N 22 5EU C15 C17 SING Y N 23 5EU C15 O16 SING N N 24 5EU O01 H1 SING N N 25 5EU C03 H2 SING N N 26 5EU C04 H3 SING N N 27 5EU C07 H4 SING N N 28 5EU C09 H5 SING N N 29 5EU C09 H6 SING N N 30 5EU C09 H7 SING N N 31 5EU C14 H8 SING N N 32 5EU O16 H9 SING N N 33 5EU C17 H10 SING N N 34 5EU C18 H11 SING N N 35 5EU C22 H12 SING N N 36 # 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 5EU SMILES ACDLabs 12.01 "Oc3ccc(c2cc(c(c1c(cc(cc1)O)Cl)s2)C)c(Cl)c3" 5EU InChI InChI 1.03 "InChI=1S/C17H12Cl2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3" 5EU InChIKey InChI 1.03 SYKYEGTTWRENSH-UHFFFAOYSA-N 5EU SMILES_CANONICAL CACTVS 3.385 "Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl" 5EU SMILES CACTVS 3.385 "Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl" 5EU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O" 5EU SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O" # 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 5EU "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)" 5EU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-chloranyl-4-[5-(2-chloranyl-4-oxidanyl-phenyl)-4-methyl-thiophen-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5EU "Create component" 2015-09-17 RCSB 5EU "Initial release" 2016-05-04 RCSB #