data_H3V # _chem_comp.id H3V _chem_comp.name "N-(1,2-oxazol-3-yl)-2-phenylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 202.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3V _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 5QH5 _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 H3V N1 N1 N 0 1 N N N 41.518 -41.893 75.056 -1.495 -1.140 -0.001 N1 H3V 1 H3V C4 C1 C 0 1 Y N N 41.762 -40.023 73.417 -2.638 1.104 0.009 C4 H3V 2 H3V C5 C2 C 0 1 Y N N 42.373 -38.828 73.464 -3.955 1.415 0.006 C5 H3V 3 H3V C6 C3 C 0 1 Y N N 38.651 -44.269 75.156 2.199 -0.635 -0.004 C6 H3V 4 H3V C7 C4 C 0 1 Y N N 37.780 -44.525 76.205 2.771 -0.253 1.195 C7 H3V 5 H3V C8 C5 C 0 1 Y N N 36.505 -45.008 75.961 3.913 0.527 1.198 C8 H3V 6 H3V C10 C6 C 0 1 Y N N 36.943 -44.987 73.623 3.909 0.542 -1.196 C10 H3V 7 H3V C1 C7 C 0 1 N N N 40.040 -43.756 75.425 0.954 -1.485 -0.007 C1 H3V 8 H3V C2 C8 C 0 1 N N N 40.338 -42.457 74.710 -0.262 -0.595 0.001 C2 H3V 9 H3V C3 C9 C 0 1 Y N N 41.975 -40.641 74.652 -2.621 -0.316 0.001 C3 H3V 10 H3V O1 O1 O 0 1 Y N N 42.944 -38.711 74.680 -4.622 0.252 -0.004 O1 H3V 11 H3V N2 N2 N 0 1 Y N N 42.701 -39.890 75.430 -3.872 -0.696 -0.006 N2 H3V 12 H3V O2 O2 O 0 1 N N N 39.573 -41.967 73.879 -0.131 0.610 0.008 O2 H3V 13 H3V C9 C10 C 0 1 Y N N 36.089 -45.235 74.671 4.481 0.925 0.002 C9 H3V 14 H3V C11 C11 C 0 1 Y N N 38.221 -44.508 73.862 2.764 -0.233 -1.199 C11 H3V 15 H3V H1 H1 H 0 1 N N N 42.117 -42.423 75.656 -1.600 -2.104 -0.007 H1 H3V 16 H3V H2 H2 H 0 1 N N N 41.210 -40.430 72.582 -1.796 1.780 0.012 H2 H3V 17 H3V H3 H3 H 0 1 N N N 42.402 -38.094 72.672 -4.384 2.405 0.010 H3 H3V 18 H3V H4 H4 H 0 1 N N N 38.099 -44.346 77.221 2.327 -0.564 2.129 H4 H3V 19 H3V H5 H5 H 0 1 N N N 35.837 -45.207 76.786 4.360 0.826 2.134 H5 H3V 20 H3V H6 H6 H 0 1 N N N 36.617 -45.166 72.609 4.350 0.857 -2.131 H6 H3V 21 H3V H7 H7 H 0 1 N N N 40.764 -44.514 75.092 0.942 -2.109 -0.901 H7 H3V 22 H3V H8 H8 H 0 1 N N N 40.150 -43.594 76.507 0.946 -2.120 0.878 H8 H3V 23 H3V H9 H9 H 0 1 N N N 35.093 -45.607 74.481 5.375 1.531 0.005 H9 H3V 24 H3V H10 H10 H 0 1 N N N 38.887 -44.320 73.033 2.317 -0.532 -2.136 H10 H3V 25 # # 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 H3V C4 C5 DOUB Y N 1 H3V C4 C3 SING Y N 2 H3V C5 O1 SING Y N 3 H3V C10 C11 DOUB Y N 4 H3V C10 C9 SING Y N 5 H3V C11 C6 SING Y N 6 H3V O2 C2 DOUB N N 7 H3V C3 N1 SING N N 8 H3V C3 N2 DOUB Y N 9 H3V C9 C8 DOUB Y N 10 H3V O1 N2 SING Y N 11 H3V C2 N1 SING N N 12 H3V C2 C1 SING N N 13 H3V C6 C1 SING N N 14 H3V C6 C7 DOUB Y N 15 H3V C8 C7 SING Y N 16 H3V N1 H1 SING N N 17 H3V C4 H2 SING N N 18 H3V C5 H3 SING N N 19 H3V C7 H4 SING N N 20 H3V C8 H5 SING N N 21 H3V C10 H6 SING N N 22 H3V C1 H7 SING N N 23 H3V C1 H8 SING N N 24 H3V C9 H9 SING N N 25 H3V C11 H10 SING N N 26 # # 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 H3V SMILES ACDLabs 12.01 "N(C(Cc1ccccc1)=O)c2ccon2" H3V InChI InChI 1.03 "InChI=1S/C11H10N2O2/c14-11(12-10-6-7-15-13-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)" H3V InChIKey InChI 1.03 SGBROXCJKREELC-UHFFFAOYSA-N H3V SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1ccccc1)Nc2ccon2" H3V SMILES CACTVS 3.385 "O=C(Cc1ccccc1)Nc2ccon2" H3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)Nc2ccon2" H3V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)Nc2ccon2" # # 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 H3V "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1,2-oxazol-3-yl)-2-phenylacetamide" H3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1,2-oxazol-3-yl)-2-phenyl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H3V "Create component" 2018-06-11 RCSB H3V "Initial release" 2019-03-27 RCSB ##