data_5WU # _chem_comp.id 5WU _chem_comp.name "1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WU _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 5FE7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5WU C4 C1 C 0 1 Y N N -10.041 39.125 22.775 -0.068 -0.420 -0.220 C4 5WU 1 5WU C5 C2 C 0 1 Y N N -9.806 38.756 24.081 1.089 0.323 0.001 C5 5WU 2 5WU C6 C3 C 0 1 N N N -8.988 37.617 24.449 2.385 -0.328 0.252 C6 5WU 3 5WU N1 N1 N 0 1 Y N N -10.876 40.201 22.835 -1.061 0.448 -0.409 N1 5WU 4 5WU C7 C4 C 0 1 N N N -8.320 36.865 23.326 2.314 -1.824 0.521 C7 5WU 5 5WU C8 C5 C 0 1 N N N -9.058 36.969 21.981 1.329 -2.449 -0.472 C8 5WU 6 5WU C9 C6 C 0 1 N N N -9.431 38.422 21.605 -0.089 -1.926 -0.231 C9 5WU 7 5WU O1 O1 O 0 1 N N N -8.809 37.306 25.632 3.432 0.283 0.245 O1 5WU 8 5WU C1 C7 C 0 1 Y N N -10.536 39.692 24.863 0.743 1.678 -0.067 C1 5WU 9 5WU C C8 C 0 1 N N N -10.586 39.853 26.344 1.680 2.845 0.109 C 5WU 10 5WU N N2 N 0 1 Y N N -11.195 40.537 24.106 -0.541 1.747 -0.312 N 5WU 11 5WU C2 C9 C 0 1 N N N -11.362 41.061 21.755 -2.460 0.103 -0.673 C2 5WU 12 5WU C3 C10 C 0 1 N N N -10.708 42.437 21.766 -3.215 -0.015 0.652 C3 5WU 13 5WU O O2 O 0 1 N N N -9.297 42.372 21.491 -4.580 -0.352 0.394 O 5WU 14 5WU H1 H1 H 0 1 N N N -8.261 35.803 23.607 3.301 -2.267 0.387 H1 5WU 15 5WU H2 H2 H 0 1 N N N -7.304 37.267 23.196 1.971 -1.997 1.541 H2 5WU 16 5WU H3 H3 H 0 1 N N N -9.982 36.375 22.042 1.635 -2.198 -1.487 H3 5WU 17 5WU H4 H4 H 0 1 N N N -8.409 36.559 21.193 1.337 -3.533 -0.352 H4 5WU 18 5WU H5 H5 H 0 1 N N N -8.524 38.959 21.293 -0.453 -2.289 0.730 H5 5WU 19 5WU H6 H6 H 0 1 N N N -10.153 38.407 20.775 -0.747 -2.276 -1.026 H6 5WU 20 5WU H7 H7 H 0 1 N N N -11.214 40.720 26.598 2.098 3.125 -0.859 H7 5WU 21 5WU H8 H8 H 0 1 N N N -11.012 38.946 26.797 1.133 3.691 0.526 H8 5WU 22 5WU H9 H9 H 0 1 N N N -9.568 40.012 26.730 2.487 2.565 0.786 H9 5WU 23 5WU H10 H10 H 0 1 N N N -12.449 41.186 21.866 -2.917 0.882 -1.283 H10 5WU 24 5WU H11 H11 H 0 1 N N N -11.145 40.575 20.792 -2.505 -0.848 -1.204 H11 5WU 25 5WU H12 H12 H 0 1 N N N -10.855 42.891 22.757 -2.758 -0.795 1.262 H12 5WU 26 5WU H13 H13 H 0 1 N N N -11.189 43.064 21.001 -3.169 0.935 1.183 H13 5WU 27 5WU H14 H14 H 0 1 N N N -8.930 43.248 21.507 -5.120 -0.443 1.191 H14 5WU 28 # 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 5WU O C3 SING N N 1 5WU C9 C8 SING N N 2 5WU C9 C4 SING N N 3 5WU C2 C3 SING N N 4 5WU C2 N1 SING N N 5 5WU C8 C7 SING N N 6 5WU C4 N1 SING Y N 7 5WU C4 C5 DOUB Y N 8 5WU N1 N SING Y N 9 5WU C7 C6 SING N N 10 5WU C5 C6 SING N N 11 5WU C5 C1 SING Y N 12 5WU N C1 DOUB Y N 13 5WU C6 O1 DOUB N N 14 5WU C1 C SING N N 15 5WU C7 H1 SING N N 16 5WU C7 H2 SING N N 17 5WU C8 H3 SING N N 18 5WU C8 H4 SING N N 19 5WU C9 H5 SING N N 20 5WU C9 H6 SING N N 21 5WU C H7 SING N N 22 5WU C H8 SING N N 23 5WU C H9 SING N N 24 5WU C2 H10 SING N N 25 5WU C2 H11 SING N N 26 5WU C3 H12 SING N N 27 5WU C3 H13 SING N N 28 5WU O H14 SING N N 29 # 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 5WU InChI InChI 1.03 "InChI=1S/C10H14N2O2/c1-7-10-8(3-2-4-9(10)14)12(11-7)5-6-13/h13H,2-6H2,1H3" 5WU InChIKey InChI 1.03 NUFKJJIXCWBCHD-UHFFFAOYSA-N 5WU SMILES_CANONICAL CACTVS 3.385 "Cc1nn(CCO)c2CCCC(=O)c12" 5WU SMILES CACTVS 3.385 "Cc1nn(CCO)c2CCCC(=O)c12" 5WU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(n(n1)CCO)CCCC2=O" 5WU SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(n(n1)CCO)CCCC2=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 5WU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WU "Create component" 2015-12-17 EBI 5WU "Initial release" 2016-01-13 RCSB #