data_F81 # _chem_comp.id F81 _chem_comp.name 2-bromo-6-methoxyphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-12 _chem_comp.pdbx_modified_date 2019-03-15 _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 203.033 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F81 _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 6CO5 _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 F81 C02 C1 C 0 1 Y N N -8.916 -1.116 -16.135 0.561 -0.520 0.010 C02 F81 1 F81 C03 C2 C 0 1 Y N N -9.159 -2.472 -16.257 1.886 -0.098 0.006 C03 F81 2 F81 C05 C3 C 0 1 N N N -9.903 -3.929 -17.904 4.229 -0.506 0.011 C05 F81 3 F81 C06 C4 C 0 1 Y N N -8.277 -3.366 -15.692 2.179 1.257 -0.007 C06 F81 4 F81 C07 C5 C 0 1 Y N N -7.175 -2.925 -14.995 1.155 2.185 -0.017 C07 F81 5 F81 C08 C6 C 0 1 Y N N -6.902 -1.585 -14.897 -0.163 1.766 -0.013 C08 F81 6 F81 C09 C7 C 0 1 Y N N -7.800 -0.702 -15.460 -0.462 0.416 0.001 C09 F81 7 F81 O01 O1 O 0 1 N N N -9.762 -0.134 -16.676 0.269 -1.849 0.018 O01 F81 8 F81 O04 O2 O 0 1 N N N -10.268 -2.968 -16.941 2.893 -1.012 0.016 O04 F81 9 F81 BR10 BR1 BR 0 0 N N N -7.508 1.186 -15.332 -2.265 -0.153 0.006 BR10 F81 10 F81 H1 H1 H 0 1 N N N -10.804 -4.293 -18.419 4.387 0.112 0.894 H1 F81 11 F81 H2 H2 H 0 1 N N N -9.221 -3.473 -18.637 4.933 -1.339 0.019 H2 F81 12 F81 H3 H3 H 0 1 N N N -9.398 -4.771 -17.408 4.387 0.094 -0.886 H3 F81 13 F81 H4 H4 H 0 1 N N N -8.452 -4.427 -15.797 3.207 1.587 -0.010 H4 F81 14 F81 H5 H5 H 0 1 N N N -6.520 -3.641 -14.521 1.385 3.240 -0.027 H5 F81 15 F81 H6 H6 H 0 1 N N N -6.013 -1.232 -14.395 -0.960 2.495 -0.019 H6 F81 16 F81 H7 H7 H 0 1 N N N -9.414 0.728 -16.479 0.187 -2.239 -0.863 H7 F81 17 # # 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 F81 C05 O04 SING N N 1 F81 O04 C03 SING N N 2 F81 O01 C02 SING N N 3 F81 C03 C02 DOUB Y N 4 F81 C03 C06 SING Y N 5 F81 C02 C09 SING Y N 6 F81 C06 C07 DOUB Y N 7 F81 C09 BR10 SING N N 8 F81 C09 C08 DOUB Y N 9 F81 C07 C08 SING Y N 10 F81 C05 H1 SING N N 11 F81 C05 H2 SING N N 12 F81 C05 H3 SING N N 13 F81 C06 H4 SING N N 14 F81 C07 H5 SING N N 15 F81 C08 H6 SING N N 16 F81 O01 H7 SING N N 17 # # 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 F81 SMILES ACDLabs 12.01 "c1(c(cccc1OC)Br)O" F81 InChI InChI 1.03 "InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3" F81 InChIKey InChI 1.03 WEUFQISIJPSTBM-UHFFFAOYSA-N F81 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(Br)c1O" F81 SMILES CACTVS 3.385 "COc1cccc(Br)c1O" F81 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1O)Br" F81 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1O)Br" # # 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 F81 "SYSTEMATIC NAME" ACDLabs 12.01 2-bromo-6-methoxyphenol F81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-bromanyl-6-methoxy-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 F81 "Create component" 2018-03-12 RCSB F81 "Initial release" 2019-03-20 RCSB ##