data_MWJ # _chem_comp.id MWJ _chem_comp.name 4-bromo-2-methylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Br 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 2019-09-20 _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 187.034 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWJ _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 6ONX _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 MWJ C4 C1 C 0 1 Y N N -9.933 1.250 16.286 1.537 1.600 0.018 C4 MWJ 1 MWJ C1 C2 C 0 1 N N N -6.613 0.029 14.974 2.745 -1.985 0.009 C1 MWJ 2 MWJ C7 C3 C 0 1 Y N N -8.599 -1.149 15.955 0.465 -0.953 0.005 C7 MWJ 3 MWJ C2 C4 C 0 1 Y N N -7.970 0.027 15.591 1.837 -0.783 0.010 C2 MWJ 4 MWJ C6 C5 C 0 1 Y N N -9.866 -1.120 16.498 -0.369 0.150 0.002 C6 MWJ 5 MWJ C3 C6 C 0 1 Y N N -8.660 1.220 15.736 2.376 0.495 0.016 C3 MWJ 6 MWJ C5 C7 C 0 1 Y N N -10.542 0.066 16.679 0.167 1.426 0.013 C5 MWJ 7 MWJ BR1 BR1 BR 0 0 N N N -10.671 -2.763 17.003 -2.246 -0.086 -0.005 BR1 MWJ 8 MWJ O1 O1 O 0 1 N N N -8.040 2.381 15.326 3.724 0.664 0.020 O1 MWJ 9 MWJ H1 H1 H 0 1 N N N -10.449 2.191 16.408 1.955 2.596 0.027 H1 MWJ 10 MWJ H2 H2 H 0 1 N N N -5.852 0.128 15.762 2.961 -2.278 1.036 H2 MWJ 11 MWJ H3 H3 H 0 1 N N N -6.456 -0.914 14.430 2.256 -2.810 -0.510 H3 MWJ 12 MWJ H4 H4 H 0 1 N N N -6.529 0.874 14.275 3.676 -1.736 -0.501 H4 MWJ 13 MWJ H5 H5 H 0 1 N N N -8.096 -2.094 15.813 0.045 -1.948 -0.004 H5 MWJ 14 MWJ H6 H6 H 0 1 N N N -11.528 0.075 17.119 -0.487 2.286 0.019 H6 MWJ 15 MWJ H7 H7 H 0 1 N N N -8.617 3.120 15.480 4.117 0.717 -0.862 H7 MWJ 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 MWJ C1 C2 SING N N 1 MWJ O1 C3 SING N N 2 MWJ C2 C3 DOUB Y N 3 MWJ C2 C7 SING Y N 4 MWJ C3 C4 SING Y N 5 MWJ C7 C6 DOUB Y N 6 MWJ C4 C5 DOUB Y N 7 MWJ C6 C5 SING Y N 8 MWJ C6 BR1 SING N N 9 MWJ C4 H1 SING N N 10 MWJ C1 H2 SING N N 11 MWJ C1 H3 SING N N 12 MWJ C1 H4 SING N N 13 MWJ C7 H5 SING N N 14 MWJ C5 H6 SING N N 15 MWJ 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 MWJ SMILES ACDLabs 12.01 "c1cc(cc(C)c1O)Br" MWJ InChI InChI 1.03 "InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" MWJ InChIKey InChI 1.03 IWJGMJHAIUBWKT-UHFFFAOYSA-N MWJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Br)ccc1O" MWJ SMILES CACTVS 3.385 "Cc1cc(Br)ccc1O" MWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)Br" MWJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)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 MWJ "SYSTEMATIC NAME" ACDLabs 12.01 4-bromo-2-methylphenol MWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-bromanyl-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 MWJ "Create component" 2019-04-23 RCSB MWJ "Initial release" 2019-09-25 RCSB ##