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 
# 
