data_YUG # _chem_comp.id YUG _chem_comp.name "2,6-dibromo-3-(2,4-dibromophenoxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H6 Br4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-02 _chem_comp.pdbx_modified_date 2013-08-30 _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 501.791 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YUG _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 4JVN _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 YUG O O O 0 1 N N N -8.553 -15.514 31.794 0.199 -1.120 -0.811 O YUG 1 YUG C1 C1 C 0 1 Y N N -8.421 -14.169 32.098 -0.854 -0.296 -0.564 C1 YUG 2 YUG C2 C2 C 0 1 Y N N -7.826 -13.842 33.410 -2.143 -0.808 -0.532 C2 YUG 3 YUG BR4 BR4 BR 0 0 N N N -7.728 -9.571 33.596 -4.456 2.539 0.286 BR4 YUG 4 YUG C3 C3 C 0 1 Y N N -7.640 -12.451 33.852 -3.215 0.036 -0.279 C3 YUG 5 YUG O3 O3 O 0 1 N N N -7.110 -12.183 35.090 -4.479 -0.463 -0.247 O3 YUG 6 YUG C4 C4 C 0 1 Y N N -8.057 -11.360 32.965 -2.995 1.388 -0.059 C4 YUG 7 YUG BR3 BR3 BR 0 0 N N N -10.828 -16.493 26.107 5.744 1.181 -0.405 BR3 YUG 8 YUG C5 C5 C 0 1 Y N N -8.659 -11.652 31.640 -1.709 1.895 -0.092 C5 YUG 9 YUG C6 C6 C 0 1 Y N N -8.848 -13.054 31.197 -0.639 1.056 -0.338 C6 YUG 10 YUG "C1'" "C1'" C 0 1 Y N N -8.964 -15.742 30.508 1.451 -0.600 -0.719 "C1'" YUG 11 YUG "C2'" "C2'" C 0 1 Y N N -10.404 -15.611 30.244 2.100 -0.562 0.508 "C2'" YUG 12 YUG BR2 BR2 BR 0 0 N N N -7.217 -15.231 34.597 -2.438 -2.651 -0.834 BR2 YUG 13 YUG "C3'" "C3'" C 0 1 Y N N -11.012 -15.823 28.923 3.373 -0.034 0.599 "C3'" YUG 14 YUG "C4'" "C4'" C 0 1 Y N N -10.078 -16.204 27.848 4.002 0.458 -0.532 "C4'" YUG 15 YUG BR1 BR1 BR 0 0 N N N -11.461 -15.108 31.751 1.241 -1.233 2.053 BR1 YUG 16 YUG "C5'" "C5'" C 0 1 Y N N -8.617 -16.360 28.084 3.356 0.421 -1.755 "C5'" YUG 17 YUG "C6'" "C6'" C 0 1 Y N N -8.030 -16.147 29.429 2.085 -0.112 -1.852 "C6'" YUG 18 YUG H1 H1 H 0 1 N N N -6.896 -12.999 35.527 -4.762 -0.761 0.628 H1 YUG 19 YUG H2 H2 H 0 1 N N N -8.961 -10.839 30.996 -1.540 2.948 0.079 H2 YUG 20 YUG H3 H3 H 0 1 N N N -9.289 -13.268 30.235 0.364 1.455 -0.363 H3 YUG 21 YUG H4 H4 H 0 1 N N N -12.072 -15.707 28.751 3.878 -0.004 1.553 H4 YUG 22 YUG H5 H5 H 0 1 N N N -7.973 -16.633 27.261 3.849 0.806 -2.636 H5 YUG 23 YUG H6 H6 H 0 1 N N N -6.974 -16.280 29.614 1.582 -0.140 -2.807 H6 YUG 24 # 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 YUG BR3 "C4'" SING N N 1 YUG "C4'" "C5'" DOUB Y N 2 YUG "C4'" "C3'" SING Y N 3 YUG "C5'" "C6'" SING Y N 4 YUG "C3'" "C2'" DOUB Y N 5 YUG "C6'" "C1'" DOUB Y N 6 YUG "C2'" "C1'" SING Y N 7 YUG "C2'" BR1 SING N N 8 YUG "C1'" O SING N N 9 YUG C6 C5 DOUB Y N 10 YUG C6 C1 SING Y N 11 YUG C5 C4 SING Y N 12 YUG O C1 SING N N 13 YUG C1 C2 DOUB Y N 14 YUG C4 BR4 SING N N 15 YUG C4 C3 DOUB Y N 16 YUG C2 C3 SING Y N 17 YUG C2 BR2 SING N N 18 YUG C3 O3 SING N N 19 YUG O3 H1 SING N N 20 YUG C5 H2 SING N N 21 YUG C6 H3 SING N N 22 YUG "C3'" H4 SING N N 23 YUG "C5'" H5 SING N N 24 YUG "C6'" H6 SING N N 25 # 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 YUG SMILES ACDLabs 12.01 "Brc2ccc(Oc1ccc(Br)cc1Br)c(Br)c2O" YUG InChI InChI 1.03 "InChI=1S/C12H6Br4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)12(17)11(10)16/h1-5,17H" YUG InChIKey InChI 1.03 JKSJZAPNQVINPS-UHFFFAOYSA-N YUG SMILES_CANONICAL CACTVS 3.370 "Oc1c(Br)ccc(Oc2ccc(Br)cc2Br)c1Br" YUG SMILES CACTVS 3.370 "Oc1c(Br)ccc(Oc2ccc(Br)cc2Br)c1Br" YUG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br" YUG SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br" # 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 YUG "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dibromo-3-(2,4-dibromophenoxy)phenol" YUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2,4-bis(bromanyl)phenoxy]-2,6-bis(bromanyl)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 YUG "Create component" 2013-04-02 RCSB YUG "Initial release" 2013-09-04 RCSB #