data_UUJ # _chem_comp.id UUJ _chem_comp.name 5-bromo-2-hydroxybenzonitrile _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Br N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 198.017 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUJ _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 5RJK _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 UUJ C4 C1 C 0 1 Y N N -24.755 21.388 9.723 -0.599 0.230 -0.008 C4 UUJ 1 UUJ C5 C2 C 0 1 Y N N -25.740 21.151 10.627 -0.233 1.567 -0.014 C5 UUJ 2 UUJ C6 C3 C 0 1 Y N N -25.426 20.459 11.785 1.101 1.926 -0.018 C6 UUJ 3 UUJ N N1 N 0 1 N N N -20.623 19.871 11.428 3.526 -2.230 -0.003 N UUJ 4 UUJ C C4 C 0 1 Y N N -24.142 20.029 12.003 2.084 0.948 -0.016 C UUJ 5 UUJ O O1 O 0 1 N N N -23.850 19.328 13.074 3.395 1.301 -0.019 O UUJ 6 UUJ C1 C5 C 0 1 Y N N -23.116 20.340 11.081 1.719 -0.405 -0.009 C1 UUJ 7 UUJ C2 C6 C 0 1 N N N -21.756 20.054 11.298 2.727 -1.423 -0.006 C2 UUJ 8 UUJ C3 C7 C 0 1 Y N N -23.440 21.032 9.920 0.367 -0.755 -0.005 C3 UUJ 9 UUJ BR BR1 BR 0 0 N N N -25.273 22.163 8.059 -2.429 -0.245 0.006 BR UUJ 10 UUJ H1 H1 H 0 1 N N N -26.748 21.495 10.447 -0.995 2.332 -0.017 H1 UUJ 11 UUJ H2 H2 H 0 1 N N N -26.194 20.258 12.518 1.378 2.970 -0.024 H2 UUJ 12 UUJ H3 H3 H 0 1 N N N -24.635 19.200 13.593 3.776 1.406 0.863 H3 UUJ 13 UUJ H4 H4 H 0 1 N N N -22.682 21.283 9.193 0.078 -1.796 0.000 H4 UUJ 14 # # 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 UUJ BR C4 SING N N 1 UUJ C4 C3 DOUB Y N 2 UUJ C4 C5 SING Y N 3 UUJ C3 C1 SING Y N 4 UUJ C5 C6 DOUB Y N 5 UUJ C1 C2 SING N N 6 UUJ C1 C DOUB Y N 7 UUJ C2 N TRIP N N 8 UUJ C6 C SING Y N 9 UUJ C O SING N N 10 UUJ C5 H1 SING N N 11 UUJ C6 H2 SING N N 12 UUJ O H3 SING N N 13 UUJ C3 H4 SING N N 14 # # 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 UUJ SMILES ACDLabs 12.01 "c1(cc(c(cc1)O)C#N)Br" UUJ InChI InChI 1.03 "InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H" UUJ InChIKey InChI 1.03 PVCONXMDUZOPJH-UHFFFAOYSA-N UUJ SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Br)cc1C#N" UUJ SMILES CACTVS 3.385 "Oc1ccc(Br)cc1C#N" UUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)C#N)O" UUJ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)C#N)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 UUJ "SYSTEMATIC NAME" ACDLabs 12.01 5-bromo-2-hydroxybenzonitrile UUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 5-bromanyl-2-oxidanyl-benzenecarbonitrile # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUJ "Create component" 2020-06-02 RCSB UUJ "Initial release" 2020-06-17 RCSB ##