data_BML # _chem_comp.id BML _chem_comp.name 4-BROMOPHENOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Br O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 173.007 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BML _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 ? _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 BML O1 O1 O 0 1 N N N -45.637 42.360 -46.346 0.000 -0.024 3.984 O1 BML 1 BML C1 C1 C 0 1 Y N N -46.682 42.258 -45.527 0.000 -0.017 2.624 C1 BML 2 BML C2 C2 C 0 1 Y N N -46.845 40.951 -44.831 -1.200 -0.018 1.930 C2 BML 3 BML C3 C3 C 0 1 Y N N -48.009 40.878 -43.935 -1.198 -0.006 0.549 C3 BML 4 BML C4 C4 C 0 1 Y N N -48.910 41.963 -43.746 0.000 -0.004 -0.141 C4 BML 5 BML C5 C5 C 0 1 Y N N -48.643 43.107 -44.449 1.198 -0.008 0.549 C5 BML 6 BML C6 C6 C 0 1 Y N N -47.654 43.324 -45.279 1.200 -0.015 1.930 C6 BML 7 BML BR4 BR4 BR 0 0 N N N -50.329 41.705 -42.575 0.000 0.004 -2.032 BR4 BML 8 BML HO1 HO1 H 0 1 N N N -45.533 43.193 -46.789 0.001 0.899 4.268 HO1 BML 9 BML H2 H2 H 0 1 N N N -46.155 40.101 -44.968 -2.136 -0.020 2.469 H2 BML 10 BML H3 H3 H 0 1 N N N -48.218 39.953 -43.370 -2.133 -0.003 0.007 H3 BML 11 BML H5 H5 H 0 1 N N N -49.316 43.972 -44.330 2.133 -0.007 0.007 H5 BML 12 BML H6 H6 H 0 1 N N N -47.640 44.328 -45.734 2.136 -0.018 2.469 H6 BML 13 # 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 BML O1 C1 SING N N 1 BML O1 HO1 SING N N 2 BML C1 C2 SING Y N 3 BML C1 C6 DOUB Y N 4 BML C2 C3 DOUB Y N 5 BML C2 H2 SING N N 6 BML C3 C4 SING Y N 7 BML C3 H3 SING N N 8 BML C4 C5 DOUB Y N 9 BML C4 BR4 SING N N 10 BML C5 C6 SING Y N 11 BML C5 H5 SING N N 12 BML C6 H6 SING N N 13 # 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 BML SMILES ACDLabs 10.04 "Brc1ccc(O)cc1" BML SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(Br)cc1" BML SMILES CACTVS 3.341 "Oc1ccc(Br)cc1" BML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1O)Br" BML SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1O)Br" BML InChI InChI 1.03 "InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H" BML InChIKey InChI 1.03 GZFGOTFRPZRKDS-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 BML "SYSTEMATIC NAME" ACDLabs 10.04 4-bromophenol BML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-bromophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BML "Create component" 2004-04-29 RCSB BML "Modify descriptor" 2011-06-04 RCSB #