data_1A5 # _chem_comp.id 1A5 _chem_comp.name "4-(2-oxo-1,3-oxazolidin-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2012-11-15 _chem_comp.pdbx_modified_date 2013-03-29 _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 206.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1A5 _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 4HXP _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 1A5 OAC OAC O 0 1 N N N -8.636 -7.175 3.616 -2.303 1.943 0.104 OAC 1A5 1 1A5 CAL CAL C 0 1 N N N -8.204 -8.152 3.017 -2.697 0.795 0.043 CAL 1A5 2 1A5 OAJ OAJ O 0 1 N N N -6.974 -8.792 3.276 -3.994 0.469 0.020 OAJ 1A5 3 1A5 CAH CAH C 0 1 N N N -6.814 -9.705 2.206 -4.129 -0.980 -0.057 CAH 1A5 4 1A5 CAI CAI C 0 1 N N N -8.216 -10.071 1.843 -2.675 -1.490 -0.076 CAI 1A5 5 1A5 NAO NAO N 0 1 N N N -8.839 -8.833 1.954 -1.872 -0.259 -0.013 NAO 1A5 6 1A5 CAN CAN C 0 1 Y N N -9.866 -8.043 1.302 -0.478 -0.200 -0.005 CAN 1A5 7 1A5 CAF CAF C 0 1 Y N N -9.543 -7.452 0.088 0.266 -1.374 0.055 CAF 1A5 8 1A5 CAD CAD C 0 1 Y N N -10.477 -6.673 -0.590 1.642 -1.319 0.057 CAD 1A5 9 1A5 CAM CAM C 0 1 Y N N -11.727 -6.472 -0.027 2.290 -0.082 -0.001 CAM 1A5 10 1A5 CAK CAK C 0 1 N N N -12.733 -5.628 -0.727 3.765 -0.020 0.000 CAK 1A5 11 1A5 OAB OAB O 0 1 N N N -13.851 -5.550 -0.258 4.417 -1.045 0.052 OAB 1A5 12 1A5 NAA NAA N 0 1 N N N -12.388 -4.917 -1.924 4.389 1.173 -0.056 NAA 1A5 13 1A5 CAE CAE C 0 1 Y N N -12.041 -7.052 1.187 1.539 1.095 -0.062 CAE 1A5 14 1A5 CAG CAG C 0 1 Y N N -11.116 -7.834 1.854 0.164 1.033 -0.063 CAG 1A5 15 1A5 H1 H1 H 0 1 N N N -6.248 -10.591 2.528 -4.656 -1.361 0.818 H1 1A5 16 1A5 H2 H2 H 0 1 N N N -6.300 -9.229 1.358 -4.649 -1.267 -0.970 H2 1A5 17 1A5 H3 H3 H 0 1 N N N -8.639 -10.803 2.546 -2.474 -2.123 0.788 H3 1A5 18 1A5 H4 H4 H 0 1 N N N -8.280 -10.467 0.819 -2.476 -2.029 -1.002 H4 1A5 19 1A5 H5 H5 H 0 1 N N N -8.560 -7.598 -0.334 -0.236 -2.329 0.101 H5 1A5 20 1A5 H6 H6 H 0 1 N N N -10.230 -6.231 -1.544 2.219 -2.230 0.104 H6 1A5 21 1A5 H7 H7 H 0 1 N N N -13.071 -4.349 -2.383 5.358 1.214 -0.056 H7 1A5 22 1A5 H8 H8 H 0 1 N N N -11.464 -4.990 -2.300 3.869 1.991 -0.098 H8 1A5 23 1A5 H9 H9 H 0 1 N N N -13.018 -6.893 1.619 2.038 2.052 -0.107 H9 1A5 24 1A5 H10 H10 H 0 1 N N N -11.370 -8.281 2.804 -0.417 1.942 -0.115 H10 1A5 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 1A5 NAA CAK SING N N 1 1A5 CAK OAB DOUB N N 2 1A5 CAK CAM SING N N 3 1A5 CAD CAM DOUB Y N 4 1A5 CAD CAF SING Y N 5 1A5 CAM CAE SING Y N 6 1A5 CAF CAN DOUB Y N 7 1A5 CAE CAG DOUB Y N 8 1A5 CAN CAG SING Y N 9 1A5 CAN NAO SING N N 10 1A5 CAI NAO SING N N 11 1A5 CAI CAH SING N N 12 1A5 NAO CAL SING N N 13 1A5 CAH OAJ SING N N 14 1A5 CAL OAJ SING N N 15 1A5 CAL OAC DOUB N N 16 1A5 CAH H1 SING N N 17 1A5 CAH H2 SING N N 18 1A5 CAI H3 SING N N 19 1A5 CAI H4 SING N N 20 1A5 CAF H5 SING N N 21 1A5 CAD H6 SING N N 22 1A5 NAA H7 SING N N 23 1A5 NAA H8 SING N N 24 1A5 CAE H9 SING N N 25 1A5 CAG 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 1A5 SMILES ACDLabs 12.01 "O=C(c2ccc(N1C(=O)OCC1)cc2)N" 1A5 InChI InChI 1.03 "InChI=1S/C10H10N2O3/c11-9(13)7-1-3-8(4-2-7)12-5-6-15-10(12)14/h1-4H,5-6H2,(H2,11,13)" 1A5 InChIKey InChI 1.03 JCCXXVVOGZSZPQ-UHFFFAOYSA-N 1A5 SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccc(cc1)N2CCOC2=O" 1A5 SMILES CACTVS 3.370 "NC(=O)c1ccc(cc1)N2CCOC2=O" 1A5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)N)N2CCOC2=O" 1A5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)N)N2CCOC2=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 1A5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-oxo-1,3-oxazolidin-3-yl)benzamide" 1A5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-oxidanylidene-1,3-oxazolidin-3-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1A5 "Create component" 2012-11-15 RCSB 1A5 "Initial release" 2013-04-03 RCSB #