data_HHY # _chem_comp.id HHY _chem_comp.name "3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-02 _chem_comp.pdbx_modified_date 2018-08-03 _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 218.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHY _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 6DXT _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 HHY O1 O1 O 0 1 N N N 22.071 47.799 -13.520 -5.374 -0.937 -1.176 O1 HHY 1 HHY C1 C1 C 0 1 N N N 21.113 44.582 -15.034 -2.414 0.330 0.733 C1 HHY 2 HHY O2 O2 O 0 1 N N N 21.775 47.195 -15.632 -4.970 -0.349 0.916 O2 HHY 3 HHY C2 C2 C 0 1 Y N N 22.385 44.149 -15.663 -0.980 0.661 0.411 C2 HHY 4 HHY C3 C3 C 0 1 Y N N 23.651 42.968 -16.909 1.148 0.522 0.095 C3 HHY 5 HHY N1 N1 N 0 1 Y N N 24.408 43.838 -16.340 0.745 1.744 -0.163 N1 HHY 6 HHY C4 C4 C 0 1 Y N N 24.034 41.734 -17.587 2.534 0.017 0.001 C4 HHY 7 HHY C5 C5 C 0 1 Y N N 25.329 41.231 -17.455 3.564 0.869 -0.400 C5 HHY 8 HHY C6 C6 C 0 1 Y N N 25.646 39.976 -17.954 4.856 0.391 -0.485 C6 HHY 9 HHY C7 C7 C 0 1 Y N N 24.688 39.226 -18.619 5.131 -0.928 -0.173 C7 HHY 10 HHY C8 C8 C 0 1 Y N N 23.419 39.739 -18.803 4.114 -1.777 0.225 C8 HHY 11 HHY C9 C9 C 0 1 Y N N 23.087 40.986 -18.291 2.819 -1.311 0.320 C9 HHY 12 HHY C10 C10 C 0 1 N N N 21.725 46.973 -14.394 -4.556 -0.488 -0.211 C10 HHY 13 HHY C C11 C 0 1 N N N 21.282 45.606 -13.926 -3.122 -0.156 -0.533 C HHY 14 HHY O O3 O 0 1 Y N N 22.338 43.109 -16.540 0.062 -0.186 0.467 O HHY 15 HHY N N2 N 0 1 Y N N 23.572 44.611 -15.511 -0.526 1.820 0.022 N HHY 16 HHY H1 H1 H 0 1 N N N 22.369 48.598 -13.939 -6.286 -1.136 -0.921 H1 HHY 17 HHY H2 H2 H 0 1 N N N 20.474 45.021 -15.815 -2.445 -0.454 1.490 H2 HHY 18 HHY H3 H3 H 0 1 N N N 20.618 43.695 -14.611 -2.917 1.220 1.111 H3 HHY 19 HHY H4 H4 H 0 1 N N N 26.088 41.821 -16.962 3.351 1.899 -0.645 H4 HHY 20 HHY H5 H5 H 0 1 N N N 26.643 39.582 -17.824 5.654 1.049 -0.796 H5 HHY 21 HHY H6 H6 H 0 1 N N N 24.934 38.243 -18.992 6.144 -1.297 -0.241 H6 HHY 22 HHY H7 H7 H 0 1 N N N 22.682 39.168 -19.347 4.335 -2.807 0.467 H7 HHY 23 HHY H8 H8 H 0 1 N N N 22.092 41.380 -18.438 2.026 -1.975 0.631 H8 HHY 24 HHY H9 H9 H 0 1 N N N 20.316 45.716 -13.411 -3.091 0.627 -1.290 H9 HHY 25 HHY H10 H10 H 0 1 N N N 22.034 45.225 -13.219 -2.619 -1.046 -0.911 H10 HHY 26 # 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 HHY C8 C7 DOUB Y N 1 HHY C8 C9 SING Y N 2 HHY C7 C6 SING Y N 3 HHY C9 C4 DOUB Y N 4 HHY C6 C5 DOUB Y N 5 HHY C4 C5 SING Y N 6 HHY C4 C3 SING N N 7 HHY C3 O SING Y N 8 HHY C3 N1 DOUB Y N 9 HHY O C2 SING Y N 10 HHY N1 N SING Y N 11 HHY C2 N DOUB Y N 12 HHY C2 C1 SING N N 13 HHY O2 C10 DOUB N N 14 HHY C1 C SING N N 15 HHY C10 C SING N N 16 HHY C10 O1 SING N N 17 HHY O1 H1 SING N N 18 HHY C1 H2 SING N N 19 HHY C1 H3 SING N N 20 HHY C5 H4 SING N N 21 HHY C6 H5 SING N N 22 HHY C7 H6 SING N N 23 HHY C8 H7 SING N N 24 HHY C9 H8 SING N N 25 HHY C H9 SING N N 26 HHY C H10 SING N N 27 # 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 HHY SMILES ACDLabs 12.01 "OC(=O)CCc1nnc(o1)c2ccccc2" HHY InChI InChI 1.03 "InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)" HHY InChIKey InChI 1.03 CUYMDSTYUZAYFH-UHFFFAOYSA-N HHY SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1oc(nn1)c2ccccc2" HHY SMILES CACTVS 3.385 "OC(=O)CCc1oc(nn1)c2ccccc2" HHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nnc(o2)CCC(=O)O" HHY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nnc(o2)CCC(=O)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 HHY "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid" HHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic 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 HHY "Create component" 2018-07-02 RCSB HHY "Initial release" 2018-08-08 RCSB #