data_UVY # _chem_comp.id UVY _chem_comp.name "2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 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 140.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UVY _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 5RKF _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 UVY N1 N1 N 0 1 Y N N -20.177 11.604 25.082 1.363 -1.231 0.303 N1 UVY 1 UVY C4 C1 C 0 1 N N N -23.390 12.039 26.903 -2.025 -0.256 -0.642 C4 UVY 2 UVY C5 C2 C 0 1 N N N -23.636 13.148 27.932 -2.689 0.452 0.540 C5 UVY 3 UVY C6 C3 C 0 1 Y N N -21.482 11.276 25.337 0.077 -1.470 0.262 C6 UVY 4 UVY N N2 N 0 1 Y N N -19.885 12.593 25.921 1.597 0.007 -0.310 N UVY 5 UVY C C4 C 0 1 N N N -18.462 14.299 26.885 3.586 0.780 0.885 C UVY 6 UVY O O1 O 0 1 N N N -25.026 13.192 28.014 -4.090 0.584 0.291 O UVY 7 UVY C1 C5 C 0 1 N N N -18.567 13.230 25.846 2.902 0.652 -0.478 C1 UVY 8 UVY C2 C6 C 0 1 Y N N -20.971 12.936 26.770 0.410 0.499 -0.720 C2 UVY 9 UVY C3 C7 C 0 1 Y N N -22.010 12.093 26.388 -0.547 -0.395 -0.379 C3 UVY 10 UVY H1 H1 H 0 1 N N N -24.092 12.164 26.065 -2.466 -1.245 -0.767 H1 UVY 11 UVY H2 H2 H 0 1 N N N -23.558 11.062 27.380 -2.179 0.328 -1.549 H2 UVY 12 UVY H3 H3 H 0 1 N N N -23.190 12.892 28.904 -2.535 -0.132 1.448 H3 UVY 13 UVY H4 H4 H 0 1 N N N -23.229 14.109 27.584 -2.248 1.441 0.666 H4 UVY 14 UVY H5 H5 H 0 1 N N N -22.036 10.508 24.818 -0.417 -2.347 0.654 H5 UVY 15 UVY H6 H6 H 0 1 N N N -17.472 14.774 26.825 4.557 1.260 0.760 H6 UVY 16 UVY H7 H7 H 0 1 N N N -19.242 15.055 26.713 2.965 1.383 1.548 H7 UVY 17 UVY H8 H8 H 0 1 N N N -18.595 13.855 27.883 3.724 -0.211 1.317 H8 UVY 18 UVY H9 H9 H 0 1 N N N -25.286 13.860 28.637 -4.576 1.026 1.001 H9 UVY 19 UVY H10 H10 H 0 1 N N N -17.786 12.475 26.019 3.523 0.049 -1.141 H10 UVY 20 UVY H11 H11 H 0 1 N N N -18.433 13.675 24.849 2.764 1.643 -0.910 H11 UVY 21 UVY H12 H12 H 0 1 N N N -20.987 13.688 27.545 0.251 1.438 -1.229 H12 UVY 22 # # 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 UVY N1 C6 DOUB Y N 1 UVY N1 N SING Y N 2 UVY C6 C3 SING Y N 3 UVY C1 N SING N N 4 UVY C1 C SING N N 5 UVY N C2 SING Y N 6 UVY C3 C2 DOUB Y N 7 UVY C3 C4 SING N N 8 UVY C4 C5 SING N N 9 UVY C5 O SING N N 10 UVY C4 H1 SING N N 11 UVY C4 H2 SING N N 12 UVY C5 H3 SING N N 13 UVY C5 H4 SING N N 14 UVY C6 H5 SING N N 15 UVY C H6 SING N N 16 UVY C H7 SING N N 17 UVY C H8 SING N N 18 UVY O H9 SING N N 19 UVY C1 H10 SING N N 20 UVY C1 H11 SING N N 21 UVY C2 H12 SING N N 22 # # 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 UVY SMILES ACDLabs 12.01 "n1cc(CCO)cn1CC" UVY InChI InChI 1.03 "InChI=1S/C7H12N2O/c1-2-9-6-7(3-4-10)5-8-9/h5-6,10H,2-4H2,1H3" UVY InChIKey InChI 1.03 GQXSHPZGPIOSHQ-UHFFFAOYSA-N UVY SMILES_CANONICAL CACTVS 3.385 "CCn1cc(CCO)cn1" UVY SMILES CACTVS 3.385 "CCn1cc(CCO)cn1" UVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)CCO" UVY SMILES "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)CCO" # # 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 UVY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol" UVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(1-ethylpyrazol-4-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 UVY "Create component" 2020-06-02 RCSB UVY "Initial release" 2020-06-17 RCSB ##