data_X1H # _chem_comp.id X1H _chem_comp.name "[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 376.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X1H _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 2X1H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 X1H C22 C22 C 0 1 N N N -9.454 -10.130 21.755 -3.285 -4.552 -2.070 C22 X1H 1 X1H O3 O3 O 0 1 N N N -8.201 -9.801 21.275 -3.526 -4.139 -0.724 O3 X1H 2 X1H C21 C21 C 0 1 Y N N -7.532 -10.677 20.453 -2.674 -3.221 -0.199 C21 X1H 3 X1H C20 C20 C 0 1 Y N N -6.567 -10.224 19.598 -2.782 -2.862 1.140 C20 X1H 4 X1H C18 C18 C 0 1 Y N N -5.872 -11.126 18.763 -1.920 -1.931 1.676 C18 X1H 5 X1H C19 C19 C 0 1 Y N N -7.853 -12.120 20.505 -1.693 -2.648 -0.999 C19 X1H 6 X1H C17 C17 C 0 1 Y N N -7.178 -12.992 19.700 -0.826 -1.718 -0.470 C17 X1H 7 X1H C16 C16 C 0 1 Y N N -6.186 -12.521 18.816 -0.935 -1.349 0.873 C16 X1H 8 X1H C15 C15 C 0 1 N N N -5.452 -13.515 17.975 -0.009 -0.351 1.444 C15 X1H 9 X1H O1 O1 O 0 1 N N N -5.279 -14.636 18.415 -0.038 -0.105 2.637 O1 X1H 10 X1H C8 C8 C 0 1 Y N N -4.736 -13.136 16.716 0.944 0.342 0.578 C8 X1H 11 X1H C11 C11 C 0 1 Y N N -3.345 -13.788 16.245 2.326 -0.101 0.392 C11 X1H 12 X1H C13 C13 C 0 1 Y N N -2.585 -14.725 16.853 2.982 -1.209 0.967 C13 X1H 13 X1H C14 C14 C 0 1 Y N N -1.374 -15.149 16.257 4.295 -1.472 0.672 C14 X1H 14 X1H C12 C12 C 0 1 Y N N -0.966 -14.591 14.987 4.996 -0.644 -0.200 C12 X1H 15 X1H O4 O4 O 0 1 N N N 0.207 -15.054 14.435 6.298 -0.910 -0.490 O4 X1H 16 X1H C10 C10 C 0 1 Y N N -1.764 -13.594 14.335 4.371 0.444 -0.772 C10 X1H 17 X1H C9 C9 C 0 1 Y N N -2.936 -13.174 14.904 3.031 0.725 -0.481 C9 X1H 18 X1H S1 S1 S 0 1 Y N N -4.144 -12.049 14.461 2.003 2.028 -1.062 S1 X1H 19 X1H C7 C7 C 0 1 Y N N -5.197 -12.073 15.613 0.625 1.463 -0.139 C7 X1H 20 X1H C4 C4 C 0 1 Y N N -6.492 -11.369 15.609 -0.699 2.110 -0.133 C4 X1H 21 X1H C2 C2 C 0 1 Y N N -6.581 -10.050 15.292 -1.343 2.379 1.078 C2 X1H 22 X1H C1 C1 C 0 1 Y N N -7.865 -9.479 15.212 -2.581 2.983 1.078 C1 X1H 23 X1H C3 C3 C 0 1 Y N N -9.035 -10.287 15.377 -3.190 3.325 -0.123 C3 X1H 24 X1H O2 O2 O 0 1 N N N -10.271 -9.710 15.253 -4.410 3.921 -0.118 O2 X1H 25 X1H C5 C5 C 0 1 Y N N -8.944 -11.671 15.633 -2.554 3.059 -1.330 C5 X1H 26 X1H C6 C6 C 0 1 Y N N -7.703 -12.235 15.701 -1.313 2.461 -1.339 C6 X1H 27 X1H H221 H221 H 0 0 N N N -9.416 -10.217 22.851 -3.427 -3.704 -2.741 H221 X1H 28 X1H H222 H222 H 0 0 N N N -10.172 -9.345 21.475 -2.262 -4.918 -2.161 H222 X1H 29 X1H H223 H223 H 0 0 N N N -9.772 -11.090 21.322 -3.981 -5.347 -2.336 H223 X1H 30 X1H H20 H20 H 0 1 N N N -6.335 -9.170 19.561 -3.543 -3.312 1.760 H20 X1H 31 X1H H19 H19 H 0 1 N N N -8.618 -12.482 21.176 -1.610 -2.934 -2.038 H19 X1H 32 X1H H18 H18 H 0 1 N N N -5.109 -10.766 18.089 -2.004 -1.652 2.716 H18 X1H 33 X1H H17 H17 H 0 1 N N N -7.405 -14.047 19.741 -0.064 -1.274 -1.093 H17 X1H 34 X1H H13 H13 H 0 1 N N N -2.902 -15.150 17.794 2.445 -1.856 1.645 H13 X1H 35 X1H H14 H14 H 0 1 N N N -0.757 -15.886 16.749 4.787 -2.323 1.119 H14 X1H 36 X1H H4 H4 H 0 1 N N N 0.096 -15.161 13.498 6.421 -1.489 -1.254 H4 X1H 37 X1H H10 H10 H 0 1 N N N -1.440 -13.174 13.394 4.918 1.084 -1.448 H10 X1H 38 X1H H2 H2 H 0 1 N N N -5.696 -9.460 15.108 -0.871 2.113 2.012 H2 X1H 39 X1H H6 H6 H 0 1 N N N -7.598 -13.303 15.821 -0.817 2.259 -2.277 H6 X1H 40 X1H H1 H1 H 0 1 N N N -7.969 -8.421 15.024 -3.079 3.191 2.013 H1 X1H 41 X1H HA HA H 0 1 N N N -10.647 -9.576 16.115 -4.377 4.886 -0.164 HA X1H 42 X1H H5 H5 H 0 1 N N N -9.833 -12.269 15.772 -3.031 3.326 -2.261 H5 X1H 43 # 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 X1H C22 O3 SING N N 1 X1H O3 C21 SING N N 2 X1H C21 C20 SING Y N 3 X1H C21 C19 DOUB Y N 4 X1H C20 C18 DOUB Y N 5 X1H C18 C16 SING Y N 6 X1H C19 C17 SING Y N 7 X1H C17 C16 DOUB Y N 8 X1H C16 C15 SING N N 9 X1H C15 O1 DOUB N N 10 X1H C15 C8 SING N N 11 X1H C8 C11 SING Y N 12 X1H C8 C7 DOUB Y N 13 X1H C11 C13 SING Y N 14 X1H C11 C9 DOUB Y N 15 X1H C13 C14 DOUB Y N 16 X1H C14 C12 SING Y N 17 X1H C12 O4 SING N N 18 X1H C12 C10 DOUB Y N 19 X1H C10 C9 SING Y N 20 X1H C9 S1 SING Y N 21 X1H S1 C7 SING Y N 22 X1H C7 C4 SING Y N 23 X1H C4 C2 SING Y N 24 X1H C4 C6 DOUB Y N 25 X1H C2 C1 DOUB Y N 26 X1H C1 C3 SING Y N 27 X1H C3 O2 SING N N 28 X1H C3 C5 DOUB Y N 29 X1H C5 C6 SING Y N 30 X1H C22 H221 SING N N 31 X1H C22 H222 SING N N 32 X1H C22 H223 SING N N 33 X1H C20 H20 SING N N 34 X1H C19 H19 SING N N 35 X1H C18 H18 SING N N 36 X1H C17 H17 SING N N 37 X1H C13 H13 SING N N 38 X1H C14 H14 SING N N 39 X1H O4 H4 SING N N 40 X1H C10 H10 SING N N 41 X1H C2 H2 SING N N 42 X1H C6 H6 SING N N 43 X1H C1 H1 SING N N 44 X1H O2 HA SING N N 45 X1H C5 H5 SING N N 46 # 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 X1H SMILES ACDLabs 10.04 "O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c4ccc(OC)cc4" X1H SMILES_CANONICAL CACTVS 3.352 "COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4" X1H SMILES CACTVS 3.352 "COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4" X1H SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O" X1H SMILES "OpenEye OEToolkits" 1.6.1 "COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O" X1H InChI InChI 1.03 "InChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3" X1H InChIKey InChI 1.03 PYIMIJKXPOXOFJ-UHFFFAOYSA-N # 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 X1H "SYSTEMATIC NAME" ACDLabs 10.04 "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl](4-methoxyphenyl)methanone" X1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X1H "Create component" 2009-12-24 EBI X1H "Modify aromatic_flag" 2011-06-04 RCSB X1H "Modify descriptor" 2011-06-04 RCSB #