data_94N # _chem_comp.id 94N _chem_comp.name "2,6-bis(bromanyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 Br2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-07-07 _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 251.903 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94N _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 5M91 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 94N C C1 C 0 1 Y N N -5.634 -15.759 -17.678 0.000 -2.585 0.013 C 94N 1 94N O O1 O 0 1 N N N -6.898 -17.398 -14.072 -0.000 1.541 -0.014 O 94N 2 94N C1 C2 C 0 1 Y N N -6.956 -16.138 -17.516 -1.198 -1.895 0.009 C1 94N 3 94N C2 C3 C 0 1 Y N N -7.366 -16.686 -16.312 -1.201 -0.513 -0.001 C2 94N 4 94N C4 C4 C 0 1 Y N N -5.159 -16.471 -15.451 1.201 -0.513 0.000 C4 94N 5 94N C5 C5 C 0 1 Y N N -4.729 -15.924 -16.646 1.198 -1.895 0.008 C5 94N 6 94N BR1 BR1 BR 0 0 N N N -9.191 -17.205 -16.113 -2.840 0.430 -0.006 BR1 94N 7 94N C3 C6 C 0 1 Y N N -6.483 -16.868 -15.243 0.000 0.182 -0.005 C3 94N 8 94N BR BR2 BR 0 0 N N N -3.893 -16.675 -14.047 2.840 0.430 -0.006 BR 94N 9 94N H1 H1 H 0 1 N N N -5.308 -15.332 -18.615 0.000 -3.665 0.024 H1 94N 10 94N H2 H2 H 0 1 N N N -6.166 -17.445 -13.468 -0.000 1.941 0.866 H2 94N 11 94N H3 H3 H 0 1 N N N -7.662 -16.007 -18.323 -2.132 -2.437 0.012 H3 94N 12 94N H4 H4 H 0 1 N N N -3.698 -15.629 -16.772 2.132 -2.437 0.011 H4 94N 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 94N C C1 DOUB Y N 1 94N C C5 SING Y N 2 94N C1 C2 SING Y N 3 94N C5 C4 DOUB Y N 4 94N C2 BR1 SING N N 5 94N C2 C3 DOUB Y N 6 94N C4 C3 SING Y N 7 94N C4 BR SING N N 8 94N C3 O SING N N 9 94N C H1 SING N N 10 94N O H2 SING N N 11 94N C1 H3 SING N N 12 94N C5 H4 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 94N InChI InChI 1.03 "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" 94N InChIKey InChI 1.03 SSIZLKDLDKIHEV-UHFFFAOYSA-N 94N SMILES_CANONICAL CACTVS 3.385 "Oc1c(Br)cccc1Br" 94N SMILES CACTVS 3.385 "Oc1c(Br)cccc1Br" 94N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Br)O)Br" 94N SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Br)O)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 94N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,6-bis(bromanyl)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 94N "Create component" 2016-10-31 EBI 94N "Initial release" 2017-07-12 RCSB #