data_24B # _chem_comp.id 24B _chem_comp.name "(2,4-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 "2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 24B _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QV6 _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 24B F2 F2 F 0 1 N N N 2.011 -2.653 21.413 -2.287 -0.001 0.679 F2 24B 1 24B F4 F4 F 0 1 N N N 2.977 -1.490 16.999 0.413 0.000 -3.213 F4 24B 2 24B O1 O1 O 0 1 N N N -1.195 -3.899 20.941 1.252 0.000 2.978 O1 24B 3 24B C1 C1 C 0 1 Y N N 0.216 -2.241 19.944 0.072 0.001 0.890 C1 24B 4 24B C2 C2 C 0 1 Y N N 1.660 -2.317 20.191 -1.065 -0.003 0.102 C2 24B 5 24B C3 C3 C 0 1 Y N N 2.583 -2.079 19.209 -0.951 0.002 -1.277 C3 24B 6 24B C4 C4 C 0 1 Y N N 2.098 -1.741 17.957 0.300 0.000 -1.866 C4 24B 7 24B C5 C5 C 0 1 Y N N 0.738 -1.653 17.672 1.437 -0.001 -1.076 C5 24B 8 24B C6 C6 C 0 1 Y N N -0.213 -1.898 18.662 1.322 -0.001 0.300 C6 24B 9 24B C7 C7 C 0 1 N N N -0.747 -2.547 21.064 -0.051 0.002 2.392 C7 24B 10 24B HO1 HO1 H 0 1 N N N -1.801 -4.092 21.646 1.128 0.000 3.937 HO1 24B 11 24B H3 H3 H 0 1 N N N 3.664 -2.156 19.416 -1.838 0.004 -1.892 H3 24B 12 24B H5 H5 H 0 1 N N N 0.411 -1.387 16.653 2.415 -0.002 -1.536 H5 24B 13 24B H6 H6 H 0 1 N N N -1.289 -1.822 18.434 2.210 -0.002 0.916 H6 24B 14 24B H71 1H7 H 0 1 N N N -0.310 -2.335 22.068 -0.594 -0.887 2.712 H71 24B 15 24B H72 2H7 H 0 1 N N N -1.593 -1.822 21.105 -0.591 0.893 2.712 H72 24B 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 24B F2 C2 SING N N 1 24B F4 C4 SING N N 2 24B O1 C7 SING N N 3 24B O1 HO1 SING N N 4 24B C1 C2 DOUB Y N 5 24B C1 C6 SING Y N 6 24B C1 C7 SING N N 7 24B C2 C3 SING Y N 8 24B C3 C4 DOUB Y N 9 24B C3 H3 SING N N 10 24B C4 C5 SING Y N 11 24B C5 C6 DOUB Y N 12 24B C5 H5 SING N N 13 24B C6 H6 SING N N 14 24B C7 H71 SING N N 15 24B C7 H72 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 24B SMILES ACDLabs 10.04 "Fc1cc(F)ccc1CO" 24B SMILES_CANONICAL CACTVS 3.341 "OCc1ccc(F)cc1F" 24B SMILES CACTVS 3.341 "OCc1ccc(F)cc1F" 24B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)F)CO" 24B SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)F)CO" 24B InChI InChI 1.03 "InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2" 24B InChIKey InChI 1.03 NIJZBWHOHNWJBX-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 24B "SYSTEMATIC NAME" ACDLabs 10.04 "(2,4-difluorophenyl)methanol" 24B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,4-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 24B "Create component" 2003-09-11 RCSB 24B "Modify descriptor" 2011-06-04 RCSB 24B "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 24B _pdbx_chem_comp_synonyms.name "2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##