data_341 # _chem_comp.id 341 _chem_comp.name "(3,5-difluorophenyl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 F2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-02 _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 144.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 341 _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 3EON _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 341 C3 C3 C 0 1 Y N N -15.124 72.949 4.080 1.033 -1.199 0.005 C3 341 1 341 C4 C4 C 0 1 Y N N -15.187 72.370 2.809 -0.335 -1.197 -0.208 C4 341 2 341 C5 C5 C 0 1 Y N N -15.126 70.975 2.675 -1.017 0.001 -0.312 C5 341 3 341 C6 C6 C 0 1 Y N N -15.007 70.169 3.807 -0.334 1.198 -0.205 C6 341 4 341 C1 C1 C 0 1 Y N N -14.942 70.756 5.069 1.034 1.198 0.007 C1 341 5 341 C2 C2 C 0 1 Y N N -15.000 72.142 5.207 1.718 -0.001 0.112 C2 341 6 341 F8 F8 F 0 1 N N N -14.830 69.981 6.159 1.701 2.368 0.111 F8 341 7 341 C9 C9 C 0 1 N N N -15.209 70.308 1.320 -2.506 0.002 -0.544 C9 341 8 341 O10 O10 O 0 1 N N N -16.504 69.697 1.223 -3.184 0.000 0.714 O10 341 9 341 F7 F7 F 0 1 N N N -15.179 74.284 4.243 1.699 -2.370 0.112 F7 341 10 341 H4 H4 H 0 1 N N N -15.282 72.995 1.933 -0.870 -2.132 -0.292 H4 341 11 341 H6 H6 H 0 1 N N N -14.965 69.095 3.706 -0.868 2.133 -0.287 H6 341 12 341 H2 H2 H 0 1 N N N -14.949 72.590 6.189 2.785 -0.001 0.278 H2 341 13 341 H9 H9 H 0 1 N N N -15.080 71.053 0.521 -2.786 0.892 -1.107 H9 341 14 341 H9A H9A H 0 1 N N N -14.415 69.555 1.209 -2.787 -0.888 -1.109 H9A 341 15 341 HO10 HO10 H 0 0 N N N -16.857 69.562 2.095 -4.148 0.001 0.641 HO10 341 16 # 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 341 C3 C4 DOUB Y N 1 341 C3 C2 SING Y N 2 341 C3 F7 SING N N 3 341 C4 C5 SING Y N 4 341 C5 C6 DOUB Y N 5 341 C5 C9 SING N N 6 341 C6 C1 SING Y N 7 341 C1 C2 DOUB Y N 8 341 C1 F8 SING N N 9 341 C9 O10 SING N N 10 341 C4 H4 SING N N 11 341 C6 H6 SING N N 12 341 C2 H2 SING N N 13 341 C9 H9 SING N N 14 341 C9 H9A SING N N 15 341 O10 HO10 SING N N 16 # 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 341 SMILES ACDLabs 10.04 "Fc1cc(cc(F)c1)CO" 341 SMILES_CANONICAL CACTVS 3.341 "OCc1cc(F)cc(F)c1" 341 SMILES CACTVS 3.341 "OCc1cc(F)cc(F)c1" 341 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1F)F)CO" 341 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1F)F)CO" 341 InChI InChI 1.03 "InChI=1S/C7H6F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2" 341 InChIKey InChI 1.03 LOGIHEKXJKHXEC-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 341 "SYSTEMATIC NAME" ACDLabs 10.04 "(3,5-difluorophenyl)methanol" 341 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3,5-difluorophenyl)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 341 "Create component" 2008-10-02 RCSB 341 "Modify aromatic_flag" 2011-06-04 RCSB 341 "Modify descriptor" 2011-06-04 RCSB #