data_0L8 # _chem_comp.id 0L8 _chem_comp.name "2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Br O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-10 _chem_comp.pdbx_modified_date 2012-03-02 _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 345.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0L8 _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 4DMA _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 0L8 C1 C1 C 0 1 Y N N -2.543 -9.400 19.249 -3.076 0.609 -0.280 C1 0L8 1 0L8 C2 C2 C 0 1 Y N N -1.333 -9.834 19.793 -2.649 -0.705 -0.195 C2 0L8 2 0L8 C3 C3 C 0 1 Y N N -0.814 -9.305 21.033 -1.303 -0.997 -0.097 C3 0L8 3 0L8 C4 C4 C 0 1 Y N N -1.526 -8.278 21.804 -0.366 0.035 -0.086 C4 0L8 4 0L8 C5 C5 C 0 1 Y N N -2.797 -7.842 21.206 -0.800 1.367 -0.174 C5 0L8 5 0L8 C6 C6 C 0 1 Y N N -3.262 -8.409 19.958 -2.161 1.643 -0.271 C6 0L8 6 0L8 C7 C7 C 0 1 Y N N -0.962 -7.697 23.155 1.080 -0.273 0.018 C7 0L8 7 0L8 C8 C8 C 0 1 Y N N 0.296 -6.951 23.229 1.736 -0.911 -1.033 C8 0L8 8 0L8 C9 C9 C 0 1 Y N N 0.788 -6.433 24.476 3.082 -1.196 -0.933 C9 0L8 9 0L8 C10 C10 C 0 1 Y N N 0.052 -6.627 25.689 3.783 -0.847 0.214 C10 0L8 10 0L8 C11 C11 C 0 1 Y N N -1.200 -7.366 25.651 3.132 -0.212 1.263 C11 0L8 11 0L8 C12 C12 C 0 1 Y N N -1.683 -7.888 24.402 1.788 0.082 1.166 C12 0L8 12 0L8 C13 C13 C 0 1 Y N N -3.693 -6.831 21.752 0.185 2.475 -0.163 C13 0L8 13 0L8 O14 O14 O 0 1 N N N 0.560 -6.096 26.836 5.109 -1.130 0.310 O14 0L8 14 0L8 BR1 BR1 BR 0 0 N N N 0.824 -10.058 21.491 -0.730 -2.795 0.021 BR1 0L8 15 0L8 C16 C16 C 0 1 N N N -3.059 -9.962 17.957 -4.548 0.912 -0.392 C16 0L8 16 0L8 O17 O17 O 0 1 N N N -4.388 -10.404 18.149 -5.103 1.067 0.916 O17 0L8 17 0L8 C14 C14 C 0 1 Y N N -4.984 -7.083 22.323 1.321 2.658 -1.075 C14 0L8 18 0L8 C17 C17 C 0 1 Y N N -3.492 -5.518 21.811 0.221 3.533 0.689 C17 0L8 19 0L8 C15 C15 C 0 1 Y N N -5.404 -5.888 22.662 1.929 3.792 -0.687 C15 0L8 20 0L8 O1 O1 O 0 1 Y N N -4.516 -4.893 22.367 1.268 4.305 0.362 O1 0L8 21 0L8 H1 H1 H 0 1 N N N -0.766 -10.590 19.270 -3.373 -1.506 -0.203 H1 0L8 22 0L8 H2 H2 H 0 1 N N N -4.199 -8.060 19.550 -2.501 2.665 -0.338 H2 0L8 23 0L8 H3 H3 H 0 1 N N N 0.866 -6.787 22.327 1.191 -1.183 -1.925 H3 0L8 24 0L8 H4 H4 H 0 1 N N N 1.722 -5.892 24.499 3.591 -1.690 -1.747 H4 0L8 25 0L8 H5 H5 H 0 1 N N N -1.765 -7.522 26.558 3.681 0.058 2.153 H5 0L8 26 0L8 H6 H6 H 0 1 N N N -2.611 -8.440 24.390 1.284 0.580 1.980 H6 0L8 27 0L8 H7 H7 H 0 1 N N N -0.020 -6.295 27.562 5.685 -0.427 -0.019 H7 0L8 28 0L8 H8 H8 H 0 1 N N N -2.430 -10.808 17.645 -4.688 1.834 -0.957 H8 0L8 29 0L8 H9 H9 H 0 1 N N N -3.037 -9.183 17.181 -5.051 0.092 -0.905 H9 0L8 30 0L8 H10 H10 H 0 1 N N N -4.724 -10.762 17.336 -6.049 1.265 0.921 H10 0L8 31 0L8 H11 H11 H 0 1 N N N -5.489 -8.030 22.445 1.610 2.013 -1.891 H11 0L8 32 0L8 H12 H12 H 0 1 N N N -2.603 -5.023 21.450 -0.476 3.720 1.492 H12 0L8 33 0L8 H13 H13 H 0 1 N N N -6.361 -5.708 23.130 2.806 4.223 -1.147 H13 0L8 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 0L8 C16 O17 SING N N 1 0L8 C16 C1 SING N N 2 0L8 C1 C2 DOUB Y N 3 0L8 C1 C6 SING Y N 4 0L8 C2 C3 SING Y N 5 0L8 C6 C5 DOUB Y N 6 0L8 C3 BR1 SING N N 7 0L8 C3 C4 DOUB Y N 8 0L8 C5 C13 SING N N 9 0L8 C5 C4 SING Y N 10 0L8 C13 C17 DOUB Y N 11 0L8 C13 C14 SING Y N 12 0L8 C4 C7 SING N N 13 0L8 C17 O1 SING Y N 14 0L8 C14 C15 DOUB Y N 15 0L8 O1 C15 SING Y N 16 0L8 C7 C8 DOUB Y N 17 0L8 C7 C12 SING Y N 18 0L8 C8 C9 SING Y N 19 0L8 C12 C11 DOUB Y N 20 0L8 C9 C10 DOUB Y N 21 0L8 C11 C10 SING Y N 22 0L8 C10 O14 SING N N 23 0L8 C2 H1 SING N N 24 0L8 C6 H2 SING N N 25 0L8 C8 H3 SING N N 26 0L8 C9 H4 SING N N 27 0L8 C11 H5 SING N N 28 0L8 C12 H6 SING N N 29 0L8 O14 H7 SING N N 30 0L8 C16 H8 SING N N 31 0L8 C16 H9 SING N N 32 0L8 O17 H10 SING N N 33 0L8 C14 H11 SING N N 34 0L8 C17 H12 SING N N 35 0L8 C15 H13 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 0L8 SMILES ACDLabs 12.01 "Brc1cc(cc(c1c2ccc(O)cc2)c3ccoc3)CO" 0L8 InChI InChI 1.03 "InChI=1S/C17H13BrO3/c18-16-8-11(9-19)7-15(13-5-6-21-10-13)17(16)12-1-3-14(20)4-2-12/h1-8,10,19-20H,9H2" 0L8 InChIKey InChI 1.03 VXUYUWOEWFNCIK-UHFFFAOYSA-N 0L8 SMILES_CANONICAL CACTVS 3.370 "OCc1cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3" 0L8 SMILES CACTVS 3.370 "OCc1cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3" 0L8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c(cc(cc2Br)CO)c3ccoc3)O" 0L8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c(cc(cc2Br)CO)c3ccoc3)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 0L8 "SYSTEMATIC NAME" ACDLabs 12.01 "2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol" 0L8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-bromanyl-6-(furan-3-yl)-4-(hydroxymethyl)phenyl]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 0L8 "Create component" 2012-02-10 RCSB #