data_QBV # _chem_comp.id QBV _chem_comp.name "(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Br O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-11 _chem_comp.pdbx_modified_date 2020-07-10 _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 243.054 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QBV _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 6UN0 _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 QBV C1 C1 C 0 1 N N N 11.976 2.723 -13.596 4.297 0.530 -0.005 C1 QBV 1 QBV O1 O1 O 0 1 N N N 12.139 3.023 -14.802 5.040 -0.434 -0.003 O1 QBV 2 QBV C2 C2 C 0 1 N N N 12.779 1.788 -12.863 2.891 0.341 -0.001 C2 QBV 3 QBV C3 C3 C 0 1 N N N 13.684 1.026 -13.494 2.378 -0.908 0.000 C3 QBV 4 QBV "C1'" C4 C 0 1 Y N N 14.728 0.222 -12.860 0.921 -1.103 0.004 "C1'" QBV 5 QBV "C2'" C5 C 0 1 Y N N 15.738 -0.294 -13.621 0.064 0.004 0.002 "C2'" QBV 6 QBV "C3'" C6 C 0 1 Y N N 16.803 -0.953 -13.007 -1.300 -0.185 0.006 "C3'" QBV 7 QBV "C4'" C7 C 0 1 Y N N 16.899 -1.117 -11.647 -1.826 -1.473 0.014 "C4'" QBV 8 QBV "C5'" C8 C 0 1 Y N N 15.897 -0.541 -10.917 -0.979 -2.575 0.016 "C5'" QBV 9 QBV "C6'" C9 C 0 1 Y N N 14.855 0.155 -11.500 0.386 -2.397 0.006 "C6'" QBV 10 QBV "O4'" O2 O 0 1 N N N 17.903 -1.756 -11.069 -3.172 -1.654 0.019 "O4'" QBV 11 QBV BR BR1 BR 0 0 N N N 18.287 -1.538 -14.110 -2.460 1.309 0.003 BR QBV 12 QBV O2 O3 O 0 1 N Y N 10.788 3.581 -12.552 4.810 1.778 -0.006 O2 QBV 13 QBV H2 H1 H 0 1 N N N 12.654 1.697 -11.794 2.232 1.197 0.001 H2 QBV 14 QBV H3 H2 H 0 1 N N N 13.637 1.004 -14.573 3.037 -1.763 -0.002 H3 QBV 15 QBV "H2'" H3 H 0 1 N N N 15.712 -0.192 -14.696 0.472 1.004 -0.003 "H2'" QBV 16 QBV H1 H4 H 0 1 N N N 15.921 -0.634 -9.841 -1.393 -3.572 0.022 H1 QBV 17 QBV "H6'" H5 H 0 1 N N N 14.131 0.653 -10.873 1.043 -3.254 0.003 "H6'" QBV 18 QBV H4 H6 H 0 1 N N N 17.778 -1.757 -10.127 -3.564 -1.710 -0.863 H4 QBV 19 QBV H5 H7 H 0 1 N N N 10.346 4.252 -13.059 5.777 1.805 -0.009 H5 QBV 20 # # 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 QBV O1 C1 DOUB N N 1 QBV BR "C3'" SING N N 2 QBV "C2'" "C3'" DOUB Y N 3 QBV "C2'" "C1'" SING Y N 4 QBV C1 C2 SING N N 5 QBV C3 C2 DOUB N E 6 QBV C3 "C1'" SING N N 7 QBV "C3'" "C4'" SING Y N 8 QBV "C1'" "C6'" DOUB Y N 9 QBV "C4'" "O4'" SING N N 10 QBV "C4'" "C5'" DOUB Y N 11 QBV "C6'" "C5'" SING Y N 12 QBV C1 O2 SING N N 13 QBV C2 H2 SING N N 14 QBV C3 H3 SING N N 15 QBV "C2'" "H2'" SING N N 16 QBV "C5'" H1 SING N N 17 QBV "C6'" "H6'" SING N N 18 QBV "O4'" H4 SING N N 19 QBV O2 H5 SING N N 20 # # 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 QBV SMILES ACDLabs 12.01 "C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O" QBV InChI InChI 1.03 "InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+" QBV InChIKey InChI 1.03 HOZXBZABAJSGDX-DUXPYHPUSA-N QBV SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C=C/c1ccc(O)c(Br)c1" QBV SMILES CACTVS 3.385 "OC(=O)C=Cc1ccc(O)c(Br)c1" QBV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C/C(=O)O)Br)O" QBV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=CC(=O)O)Br)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 QBV "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid" QBV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-enoic 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 QBV "Create component" 2019-10-11 RCSB QBV "Modify coordinates" 2019-10-15 RCSB QBV "Initial release" 2020-07-15 RCSB ##