data_UNJ # _chem_comp.id UNJ _chem_comp.name "5-bromo-1-benzofuran-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 Br O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-08 _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 241.038 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNJ _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 3R00 _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 UNJ C1 C1 C 0 1 Y N N -22.291 33.031 -2.186 -2.862 -0.138 -0.003 C1 UNJ 1 UNJ O2 O2 O 0 1 Y N N -22.861 33.900 -3.072 -2.298 1.088 -0.002 O2 UNJ 2 UNJ C3 C3 C 0 1 Y N N -22.087 33.620 -0.960 -1.891 -1.089 -0.003 C3 UNJ 3 UNJ C4 C4 C 0 1 Y N N -22.522 34.890 -1.114 -0.618 -0.369 -0.002 C4 UNJ 4 UNJ C5 C5 C 0 1 N N N -22.142 31.637 -2.720 -4.305 -0.404 0.001 C5 UNJ 5 UNJ C6 C6 C 0 1 Y N N -22.968 35.056 -2.425 -0.953 0.998 -0.001 C6 UNJ 6 UNJ C7 C7 C 0 1 Y N N -22.569 36.020 -0.257 0.723 -0.761 -0.001 C7 UNJ 7 UNJ O8 O8 O 0 1 N N N -21.548 30.785 -2.020 -5.180 0.622 0.000 O8 UNJ 8 UNJ C9 C9 C 0 1 Y N N -23.435 36.236 -2.975 0.064 1.946 0.001 C9 UNJ 9 UNJ C10 C10 C 0 1 Y N N -23.075 37.178 -0.832 1.706 0.188 -0.000 C10 UNJ 10 UNJ O11 O11 O 0 1 N N N -22.726 31.402 -3.861 -4.712 -1.550 0.005 O11 UNJ 11 UNJ C12 C12 C 0 1 Y N N -23.519 37.295 -2.119 1.381 1.538 0.003 C12 UNJ 12 UNJ BR13 BR13 BR 0 0 N N N -23.288 38.836 0.123 3.522 -0.341 0.000 BR13 UNJ 13 UNJ H3 H3 H 0 1 N N N -21.671 33.168 -0.072 -2.031 -2.160 -0.004 H3 UNJ 14 UNJ H7 H7 H 0 1 N N N -22.235 35.982 0.769 0.981 -1.810 -0.002 H7 UNJ 15 UNJ HO8 HO8 H 0 1 N N N -21.588 29.938 -2.449 -6.121 0.397 0.003 HO8 UNJ 16 UNJ H9 H9 H 0 1 N N N -23.715 36.314 -4.015 -0.177 2.998 0.002 H9 UNJ 17 UNJ H12 H12 H 0 1 N N N -23.938 38.230 -2.460 2.168 2.278 0.004 H12 UNJ 18 # 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 UNJ O2 C1 SING Y N 1 UNJ C5 C1 SING N N 2 UNJ C1 C3 DOUB Y N 3 UNJ O2 C6 SING Y N 4 UNJ C4 C3 SING Y N 5 UNJ C3 H3 SING N N 6 UNJ C6 C4 DOUB Y N 7 UNJ C4 C7 SING Y N 8 UNJ O11 C5 DOUB N N 9 UNJ C5 O8 SING N N 10 UNJ C9 C6 SING Y N 11 UNJ C10 C7 DOUB Y N 12 UNJ C7 H7 SING N N 13 UNJ O8 HO8 SING N N 14 UNJ C9 C12 DOUB Y N 15 UNJ C9 H9 SING N N 16 UNJ C12 C10 SING Y N 17 UNJ C10 BR13 SING N N 18 UNJ C12 H12 SING N N 19 # 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 UNJ SMILES ACDLabs 12.01 "O=C(O)c2oc1ccc(Br)cc1c2" UNJ SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1oc2ccc(Br)cc2c1" UNJ SMILES CACTVS 3.370 "OC(=O)c1oc2ccc(Br)cc2c1" UNJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)cc(o2)C(=O)O" UNJ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)cc(o2)C(=O)O" UNJ InChI InChI 1.03 "InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)" UNJ InChIKey InChI 1.03 QKUWZCOVKRUXKX-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 UNJ "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-1-benzofuran-2-carboxylic acid" UNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-bromo-1-benzofuran-2-carboxylic 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 UNJ "Create component" 2011-03-08 RCSB UNJ "Modify aromatic_flag" 2011-06-04 RCSB UNJ "Modify descriptor" 2011-06-04 RCSB #