data_UU1 # _chem_comp.id UU1 _chem_comp.name "2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 Br N2 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 191.026 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UU1 _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 5RJM _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 UU1 N1 N1 N 0 1 Y N N -19.991 11.521 25.397 1.102 -1.425 -0.157 N1 UU1 1 UU1 C4 C1 C 0 1 Y N N -21.332 11.298 25.514 -0.191 -1.507 0.021 C4 UU1 2 UU1 N N2 N 0 1 Y N N -19.707 12.501 26.296 1.430 -0.080 -0.373 N UU1 3 UU1 C C2 C 0 1 Y N N -21.851 12.161 26.522 -0.729 -0.219 -0.076 C UU1 4 UU1 O O1 O 0 1 N N N -18.828 14.990 25.112 5.015 0.541 0.283 O UU1 5 UU1 C1 C3 C 0 1 Y N N -20.814 12.911 27.025 0.289 0.640 -0.319 C1 UU1 6 UU1 C2 C4 C 0 1 N N N -18.385 13.091 26.352 2.773 0.451 -0.616 C2 UU1 7 UU1 C3 C5 C 0 1 N N N -18.151 13.793 24.988 3.704 0.023 0.520 C3 UU1 8 UU1 BR BR1 BR 0 0 N N N -23.637 12.292 27.038 -2.555 0.241 0.100 BR UU1 9 UU1 H1 H1 H 0 1 N N N -21.905 10.586 24.938 -0.748 -2.413 0.210 H1 UU1 10 UU1 H2 H2 H 0 1 N N N -18.736 15.491 24.310 5.659 0.308 0.966 H2 UU1 11 UU1 H3 H3 H 0 1 N N N -20.853 13.652 27.810 0.203 1.709 -0.447 H3 UU1 12 UU1 H4 H4 H 0 1 N N N -17.628 12.309 26.511 3.152 0.064 -1.562 H4 UU1 13 UU1 H5 H5 H 0 1 N N N -18.332 13.825 27.170 2.731 1.540 -0.660 H5 UU1 14 UU1 H6 H6 H 0 1 N N N -18.563 13.193 24.163 3.746 -1.066 0.564 H6 UU1 15 UU1 H7 H7 H 0 1 N N N -17.078 13.966 24.815 3.326 0.410 1.466 H7 UU1 16 # # 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 UU1 C3 O SING N N 1 UU1 C3 C2 SING N N 2 UU1 N1 C4 DOUB Y N 3 UU1 N1 N SING Y N 4 UU1 C4 C SING Y N 5 UU1 N C2 SING N N 6 UU1 N C1 SING Y N 7 UU1 C C1 DOUB Y N 8 UU1 C BR SING N N 9 UU1 C4 H1 SING N N 10 UU1 O H2 SING N N 11 UU1 C1 H3 SING N N 12 UU1 C2 H4 SING N N 13 UU1 C2 H5 SING N N 14 UU1 C3 H6 SING N N 15 UU1 C3 H7 SING N N 16 # # 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 UU1 SMILES ACDLabs 12.01 "n1cc(cn1CCO)Br" UU1 InChI InChI 1.03 "InChI=1S/C5H7BrN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2" UU1 InChIKey InChI 1.03 REUWXYIZJBMWPB-UHFFFAOYSA-N UU1 SMILES_CANONICAL CACTVS 3.385 "OCCn1cc(Br)cn1" UU1 SMILES CACTVS 3.385 "OCCn1cc(Br)cn1" UU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Br" UU1 SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)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 UU1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol" UU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-bromanylpyrazol-1-yl)ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UU1 "Create component" 2020-06-02 RCSB UU1 "Initial release" 2020-06-17 RCSB ##