data_F69 # _chem_comp.id F69 _chem_comp.name "(2-thiophen-2-ylphenyl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-30 _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 190.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F69 _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 3P10 _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 F69 C1 C1 C 0 1 Y N N -4.279 -30.702 -14.804 0.472 0.658 -0.008 C1 F69 1 F69 C2 C2 C 0 1 Y N N -4.326 -29.772 -13.761 1.006 1.933 -0.200 C2 F69 2 F69 C3 C3 C 0 1 Y N N -4.596 -30.160 -12.448 2.373 2.101 -0.273 C3 F69 3 F69 C4 C4 C 0 1 Y N N -4.830 -31.504 -12.133 3.215 1.008 -0.157 C4 F69 4 F69 C5 C5 C 0 1 Y N N -4.769 -32.491 -13.131 2.692 -0.258 0.033 C5 F69 5 F69 C6 C6 C 0 1 Y N N -4.506 -32.155 -14.468 1.326 -0.440 0.108 C6 F69 6 F69 C7 C7 C 0 1 Y N N -3.974 -30.193 -16.177 -0.992 0.471 0.077 C7 F69 7 F69 C8 C8 C 0 1 Y N N -4.511 -30.378 -17.454 -1.823 1.183 0.864 C8 F69 8 F69 C9 C9 C 0 1 Y N N -3.822 -29.631 -18.423 -3.152 0.826 0.772 C9 F69 9 F69 C10 C10 C 0 1 Y N N -2.771 -28.865 -17.949 -3.413 -0.168 -0.082 C10 F69 10 F69 S11 S11 S 0 1 Y N N -2.657 -29.071 -16.212 -1.921 -0.709 -0.839 S11 F69 11 F69 C12 C12 C 0 1 N N N -4.448 -33.310 -15.467 0.758 -1.820 0.315 C12 F69 12 F69 O13 O13 O 0 1 N N N -5.514 -33.263 -16.422 1.826 -2.766 0.403 O13 F69 13 F69 H2 H2 H 0 1 N N N -4.149 -28.729 -13.977 0.350 2.786 -0.291 H2 F69 14 F69 H3 H3 H 0 1 N N N -4.625 -29.415 -11.666 2.788 3.087 -0.421 H3 F69 15 F69 H4 H4 H 0 1 N N N -5.059 -31.784 -11.115 4.284 1.145 -0.215 H4 F69 16 F69 H5 H5 H 0 1 N N N -4.927 -33.526 -12.865 3.354 -1.107 0.123 H5 F69 17 F69 H8 H8 H 0 1 N N N -5.354 -31.018 -17.669 -1.475 1.970 1.517 H8 F69 18 F69 H9 H9 H 0 1 N N N -4.094 -29.653 -19.468 -3.925 1.313 1.347 H9 F69 19 F69 H10 H10 H 0 1 N N N -2.126 -28.242 -18.551 -4.394 -0.576 -0.281 H10 F69 20 F69 H12 H12 H 0 1 N N N -3.492 -33.255 -16.009 0.178 -1.840 1.238 H12 F69 21 F69 H12A H12A H 0 0 N N N -4.520 -34.256 -14.910 0.113 -2.078 -0.525 H12A F69 22 F69 HO13 HO13 H 0 0 N N N -5.437 -33.997 -17.020 1.533 -3.678 0.537 HO13 F69 23 # 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 F69 C7 C1 SING Y N 1 F69 C1 C6 DOUB Y N 2 F69 C1 C2 SING Y N 3 F69 C2 C3 DOUB Y N 4 F69 C2 H2 SING N N 5 F69 C3 C4 SING Y N 6 F69 C3 H3 SING N N 7 F69 C5 C4 DOUB Y N 8 F69 C4 H4 SING N N 9 F69 C6 C5 SING Y N 10 F69 C5 H5 SING N N 11 F69 C12 C6 SING N N 12 F69 C8 C7 DOUB Y N 13 F69 S11 C7 SING Y N 14 F69 C9 C8 SING Y N 15 F69 C8 H8 SING N N 16 F69 C9 C10 DOUB Y N 17 F69 C9 H9 SING N N 18 F69 C10 S11 SING Y N 19 F69 C10 H10 SING N N 20 F69 O13 C12 SING N N 21 F69 C12 H12 SING N N 22 F69 C12 H12A SING N N 23 F69 O13 HO13 SING N N 24 # 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 F69 SMILES ACDLabs 12.01 OCc1ccccc1c2sccc2 F69 SMILES_CANONICAL CACTVS 3.370 OCc1ccccc1c2sccc2 F69 SMILES CACTVS 3.370 OCc1ccccc1c2sccc2 F69 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CO)c2cccs2" F69 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CO)c2cccs2" F69 InChI InChI 1.03 "InChI=1S/C11H10OS/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2" F69 InChIKey InChI 1.03 IUULMJAEIKVTKZ-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 F69 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(thiophen-2-yl)phenyl]methanol" F69 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2-thiophen-2-ylphenyl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F69 "Create component" 2010-09-30 RCSB F69 "Modify aromatic_flag" 2011-06-04 RCSB F69 "Modify descriptor" 2011-06-04 RCSB #