data_7ND # _chem_comp.id 7ND _chem_comp.name "(3-bromo-5-phenoxyphenyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 B Br O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-12-01 _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 292.921 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ND _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 5TYJ _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 7ND BR BR1 BR 0 0 N N N -16.845 -10.896 -18.077 3.163 1.593 0.234 BR01 7ND 1 7ND C02 C1 C 0 1 Y N N -16.781 -9.542 -19.417 1.677 0.484 -0.137 C02 7ND 2 7ND C03 C2 C 0 1 Y N N -17.666 -9.650 -20.470 1.773 -0.881 0.049 C03 7ND 3 7ND C04 C3 C 0 1 Y N N -17.649 -8.688 -21.458 0.677 -1.699 -0.219 C04 7ND 4 7ND B05 B1 B 0 1 N N N -18.726 -8.802 -22.716 0.783 -3.251 -0.009 B05 7ND 5 7ND O06 O1 O 0 1 N Y N -18.202 -7.908 -24.014 1.997 -3.824 0.454 O06 7ND 6 7ND O07 O2 O 0 1 N Y N -20.102 -8.052 -22.192 -0.336 -4.083 -0.282 O07 7ND 7 7ND C09 C4 C 0 1 Y N N -16.757 -7.633 -21.388 -0.513 -1.136 -0.674 C09 7ND 8 7ND C10 C5 C 0 1 Y N N -15.872 -7.523 -20.321 -0.601 0.235 -0.857 C10 7ND 9 7ND O11 O3 O 0 1 N N N -14.987 -6.425 -20.323 -1.761 0.788 -1.300 O11 7ND 10 7ND C12 C6 C 0 1 Y N N -14.300 -6.153 -19.132 -2.842 0.747 -0.478 C12 7ND 11 7ND C13 C7 C 0 1 Y N N -12.926 -6.338 -19.109 -2.712 0.270 0.818 C13 7ND 12 7ND C14 C8 C 0 1 Y N N -12.210 -6.054 -17.956 -3.812 0.231 1.652 C14 7ND 13 7ND C15 C9 C 0 1 Y N N -12.863 -5.574 -16.831 -5.043 0.666 1.196 C15 7ND 14 7ND C16 C10 C 0 1 Y N N -14.236 -5.378 -16.857 -5.175 1.143 -0.095 C16 7ND 15 7ND C17 C11 C 0 1 Y N N -14.953 -5.657 -18.013 -4.077 1.189 -0.932 C17 7ND 16 7ND C18 C12 C 0 1 Y N N -15.872 -8.499 -19.338 0.495 1.043 -0.588 C18 7ND 17 7ND H1 H1 H 0 1 N N N -18.361 -10.475 -20.520 2.697 -1.315 0.401 H1 7ND 18 7ND H2 H2 H 0 1 N Y N -17.406 -8.292 -24.363 2.700 -3.179 0.612 H2 7ND 19 7ND H3 H3 H 0 1 N Y N -20.453 -8.520 -21.444 -0.175 -5.023 -0.123 H3 7ND 20 7ND H4 H4 H 0 1 N N N -16.748 -6.888 -22.169 -1.365 -1.766 -0.883 H4 7ND 21 7ND H5 H5 H 0 1 N N N -12.414 -6.703 -19.987 -1.751 -0.071 1.175 H5 7ND 22 7ND H6 H6 H 0 1 N N N -11.141 -6.207 -17.934 -3.712 -0.141 2.661 H6 7ND 23 7ND H7 H7 H 0 1 N N N -12.303 -5.353 -15.935 -5.902 0.634 1.850 H7 7ND 24 7ND H8 H8 H 0 1 N N N -14.746 -5.009 -15.980 -6.138 1.482 -0.449 H8 7ND 25 7ND H9 H9 H 0 1 N N N -16.019 -5.488 -18.041 -4.180 1.565 -1.939 H9 7ND 26 7ND H10 H10 H 0 1 N N N -15.171 -8.448 -18.518 0.423 2.112 -0.728 H10 7ND 27 # 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 7ND O06 B05 SING N N 1 7ND B05 O07 SING N N 2 7ND B05 C04 SING N N 3 7ND C04 C09 DOUB Y N 4 7ND C04 C03 SING Y N 5 7ND C09 C10 SING Y N 6 7ND C03 C02 DOUB Y N 7 7ND O11 C10 SING N N 8 7ND O11 C12 SING N N 9 7ND C10 C18 DOUB Y N 10 7ND C02 C18 SING Y N 11 7ND C02 BR SING N N 12 7ND C12 C13 DOUB Y N 13 7ND C12 C17 SING Y N 14 7ND C13 C14 SING Y N 15 7ND C17 C16 DOUB Y N 16 7ND C14 C15 DOUB Y N 17 7ND C16 C15 SING Y N 18 7ND C03 H1 SING N N 19 7ND O06 H2 SING N N 20 7ND O07 H3 SING N N 21 7ND C09 H4 SING N N 22 7ND C13 H5 SING N N 23 7ND C14 H6 SING N N 24 7ND C15 H7 SING N N 25 7ND C16 H8 SING N N 26 7ND C17 H9 SING N N 27 7ND C18 H10 SING N N 28 # 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 7ND SMILES ACDLabs 12.01 "Brc1cc(cc(c1)B(O)O)Oc2ccccc2" 7ND InChI InChI 1.03 "InChI=1S/C12H10BBrO3/c14-10-6-9(13(15)16)7-12(8-10)17-11-4-2-1-3-5-11/h1-8,15-16H" 7ND InChIKey InChI 1.03 AMTOJYMQDUXNJR-UHFFFAOYSA-N 7ND SMILES_CANONICAL CACTVS 3.385 "OB(O)c1cc(Br)cc(Oc2ccccc2)c1" 7ND SMILES CACTVS 3.385 "OB(O)c1cc(Br)cc(Oc2ccccc2)c1" 7ND SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1cc(cc(c1)Br)Oc2ccccc2)(O)O" 7ND SMILES "OpenEye OEToolkits" 2.0.6 "B(c1cc(cc(c1)Br)Oc2ccccc2)(O)O" # 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 7ND "SYSTEMATIC NAME" ACDLabs 12.01 "(3-bromo-5-phenoxyphenyl)boronic acid" 7ND "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-bromanyl-5-phenoxy-phenyl)boronic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7ND "Create component" 2016-11-21 RCSB 7ND "Initial release" 2017-12-06 RCSB #