data_MWM # _chem_comp.id MWM _chem_comp.name 4-fluoro-2-methylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 F O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-23 _chem_comp.pdbx_modified_date 2019-09-06 _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 126.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWM _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 6ONG _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 MWM C1 C1 C 0 1 N N N 5.700 2.806 -12.352 1.774 1.871 -0.010 C1 MWM 1 MWM C2 C2 C 0 1 Y N N 5.805 2.178 -13.711 0.750 0.764 -0.009 C2 MWM 2 MWM C3 C3 C 0 1 Y N N 5.055 1.052 -14.024 1.161 -0.561 -0.018 C3 MWM 3 MWM C4 C4 C 0 1 Y N N 5.099 0.483 -15.292 0.218 -1.578 -0.016 C4 MWM 4 MWM C5 C5 C 0 1 Y N N 5.951 0.999 -16.254 -1.129 -1.270 -0.006 C5 MWM 5 MWM C6 C6 C 0 1 Y N N 6.703 2.098 -15.935 -1.537 0.053 0.003 C6 MWM 6 MWM C7 C7 C 0 1 Y N N 6.647 2.697 -14.689 -0.597 1.069 0.007 C7 MWM 7 MWM F1 F1 F 0 1 N N N 7.531 2.605 -16.890 -2.855 0.352 0.013 F1 MWM 8 MWM O1 O1 O 0 1 N N N 4.230 0.566 -13.053 2.487 -0.862 -0.028 O1 MWM 9 MWM H1 H1 H 0 1 N N N 4.905 3.567 -12.359 2.014 2.142 -1.038 H1 MWM 10 MWM H2 H2 H 0 1 N N N 5.460 2.032 -11.608 1.370 2.739 0.511 H2 MWM 11 MWM H3 H3 H 0 1 N N N 6.658 3.280 -12.092 2.677 1.531 0.497 H3 MWM 12 MWM H4 H4 H 0 1 N N N 4.468 -0.362 -15.527 0.537 -2.610 -0.023 H4 MWM 13 MWM H5 H5 H 0 1 N N N 6.021 0.546 -17.232 -1.863 -2.062 -0.009 H5 MWM 14 MWM H6 H6 H 0 1 N N N 7.255 3.564 -14.477 -0.917 2.101 0.014 H6 MWM 15 MWM H7 H7 H 0 1 N N N 4.337 1.078 -12.260 2.876 -0.953 0.852 H7 MWM 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 MWM F1 C6 SING N N 1 MWM C5 C6 DOUB Y N 2 MWM C5 C4 SING Y N 3 MWM C6 C7 SING Y N 4 MWM C4 C3 DOUB Y N 5 MWM C7 C2 DOUB Y N 6 MWM C3 C2 SING Y N 7 MWM C3 O1 SING N N 8 MWM C2 C1 SING N N 9 MWM C1 H1 SING N N 10 MWM C1 H2 SING N N 11 MWM C1 H3 SING N N 12 MWM C4 H4 SING N N 13 MWM C5 H5 SING N N 14 MWM C7 H6 SING N N 15 MWM O1 H7 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 MWM SMILES ACDLabs 12.01 "Cc1c(O)ccc(c1)F" MWM InChI InChI 1.03 "InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" MWM InChIKey InChI 1.03 GKQDDKKGDIVDAG-UHFFFAOYSA-N MWM SMILES_CANONICAL CACTVS 3.385 "Cc1cc(F)ccc1O" MWM SMILES CACTVS 3.385 "Cc1cc(F)ccc1O" MWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)F" MWM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)F" # # 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 MWM "SYSTEMATIC NAME" ACDLabs 12.01 4-fluoro-2-methylphenol MWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-fluoranyl-2-methyl-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 MWM "Create component" 2019-04-23 RCSB MWM "Initial release" 2019-09-11 RCSB ##