data_F9G # _chem_comp.id F9G _chem_comp.name 5-bromo-2-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 2018-03-20 _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 F9G _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 6CRE _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 F9G C01 C1 C 0 1 Y N N -8.013 -1.155 -15.888 1.398 1.115 0.023 C01 F9G 1 F9G C02 C2 C 0 1 Y N N -9.275 -0.783 -16.312 0.013 1.110 0.019 C02 F9G 2 F9G C03 C3 C 0 1 Y N N -9.551 0.557 -16.531 -0.674 -0.091 0.003 C03 F9G 3 F9G C05 C4 C 0 1 Y N N -8.576 1.511 -16.329 0.019 -1.287 -0.009 C05 F9G 4 F9G C06 C5 C 0 1 Y N N -7.320 1.140 -15.902 1.402 -1.288 -0.006 C06 F9G 5 F9G C07 C6 C 0 1 Y N N -7.040 -0.196 -15.674 2.096 -0.089 0.010 C07 F9G 6 F9G C09 C7 C 0 1 N N N -4.757 0.091 -15.942 4.105 -1.362 -0.006 C09 F9G 7 F9G O08 O1 O 0 1 N N N -5.770 -0.582 -15.260 3.456 -0.089 0.007 O08 F9G 8 F9G O10 O2 O 0 1 N N N -7.707 -2.497 -15.661 2.075 2.295 0.033 O10 F9G 9 F9G BR04 BR1 BR 0 0 N N N -11.311 1.110 -17.120 -2.565 -0.097 -0.002 BR04 F9G 10 F9G H1 H1 H 0 1 N N N -10.039 -1.530 -16.471 -0.531 2.043 0.029 H1 F9G 11 F9G H2 H2 H 0 1 N N N -8.798 2.553 -16.506 -0.520 -2.223 -0.021 H2 F9G 12 F9G H3 H3 H 0 1 N N N -6.557 1.888 -15.746 1.942 -2.224 -0.015 H3 F9G 13 F9G H4 H4 H 0 1 N N N -3.778 -0.252 -15.576 3.814 -1.927 0.879 H4 F9G 14 F9G H5 H5 H 0 1 N N N -4.839 -0.117 -17.019 3.811 -1.910 -0.901 H5 F9G 15 F9G H6 H6 H 0 1 N N N -4.855 1.173 -15.769 5.186 -1.218 -0.006 H6 F9G 16 F9G H7 H7 H 0 1 N N N -6.804 -2.573 -15.376 2.269 2.644 -0.848 H7 F9G 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 F9G BR04 C03 SING N N 1 F9G C03 C05 DOUB Y N 2 F9G C03 C02 SING Y N 3 F9G C05 C06 SING Y N 4 F9G C02 C01 DOUB Y N 5 F9G C09 O08 SING N N 6 F9G C06 C07 DOUB Y N 7 F9G C01 C07 SING Y N 8 F9G C01 O10 SING N N 9 F9G C07 O08 SING N N 10 F9G C02 H1 SING N N 11 F9G C05 H2 SING N N 12 F9G C06 H3 SING N N 13 F9G C09 H4 SING N N 14 F9G C09 H5 SING N N 15 F9G C09 H6 SING N N 16 F9G O10 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 F9G SMILES ACDLabs 12.01 "c1(c(ccc(c1)Br)OC)O" F9G InChI InChI 1.03 "InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3" F9G InChIKey InChI 1.03 OLSJHVZRUFFIPL-UHFFFAOYSA-N F9G SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Br)cc1O" F9G SMILES CACTVS 3.385 "COc1ccc(Br)cc1O" F9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1O)Br" F9G SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1O)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 F9G "SYSTEMATIC NAME" ACDLabs 12.01 5-bromo-2-methoxyphenol F9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-bromanyl-2-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 F9G "Create component" 2018-03-20 RCSB F9G "Initial release" 2019-03-20 RCSB ##