data_5AO
# 
_chem_comp.id                                    5AO 
_chem_comp.name                                  "3-(1,3-oxazol-5-yl)aniline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-01 
_chem_comp.pdbx_modified_date                    2012-03-16 
_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                        160.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5AO 
_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        3RCL 
_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 
5AO NAA  NAA  N 0 1 N N N 0.892  15.043 23.734 3.266  1.677  0.000  NAA  5AO 1  
5AO CAB  CAB  C 0 1 Y N N 1.810  16.548 20.569 2.008  -1.780 0.000  CAB  5AO 2  
5AO CAC  CAC  C 0 1 Y N N 1.891  16.127 21.893 2.877  -0.705 0.000  CAC  5AO 3  
5AO CAD  CAD  C 0 1 Y N N 0.666  16.279 19.820 0.644  -1.570 0.000  CAD  5AO 4  
5AO CAE  CAE  C 0 1 Y N N -3.533 14.497 19.165 -3.271 0.922  0.001  CAE  5AO 5  
5AO CAF  CAF  C 0 1 Y N N -1.892 15.707 18.427 -2.290 -0.993 -0.001 CAF  5AO 6  
5AO CAG  CAG  C 0 1 Y N N -0.318 15.178 21.716 1.015  0.816  -0.000 CAG  5AO 7  
5AO NAH  NAH  N 0 1 Y N N -3.090 15.206 18.128 -3.476 -0.365 -0.000 NAH  5AO 8  
5AO OAI  OAI  O 0 1 Y N N -2.573 14.553 20.147 -1.952 1.155  0.000  OAI  5AO 9  
5AO CAJ  CAJ  C 0 1 Y N N 0.824  15.444 22.469 2.383  0.594  -0.000 CAJ  5AO 10 
5AO CAK  CAK  C 0 1 Y N N -0.405 15.593 20.391 0.138  -0.269 0.000  CAK  5AO 11 
5AO CAL  CAL  C 0 1 Y N N -1.560 15.316 19.656 -1.323 -0.041 -0.000 CAL  5AO 12 
5AO HNAA HNAA H 0 0 N N N 0.045  14.573 23.981 4.224  1.522  0.000  HNAA 5AO 13 
5AO HNAB HNAB H 0 0 N N N 1.665  14.418 23.844 2.922  2.584  -0.004 HNAB 5AO 14 
5AO HAB  HAB  H 0 1 N N N 2.634  17.084 20.122 2.397  -2.787 -0.004 HAB  5AO 15 
5AO HAC  HAC  H 0 1 N N N 2.780  16.330 22.472 3.944  -0.876 0.000  HAC  5AO 16 
5AO HAD  HAD  H 0 1 N N N 0.609  16.604 18.792 -0.032 -2.412 0.000  HAD  5AO 17 
5AO HAE  HAE  H 0 1 N N N -4.476 13.973 19.224 -4.041 1.679  -0.003 HAE  5AO 18 
5AO HAF  HAF  H 0 1 N N N -1.290 16.327 17.780 -2.134 -2.062 -0.001 HAF  5AO 19 
5AO HAG  HAG  H 0 1 N N N -1.143 14.645 22.165 0.629  1.825  -0.001 HAG  5AO 20 
# 
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 
5AO NAA CAJ  SING N N 1  
5AO CAB CAC  DOUB Y N 2  
5AO CAB CAD  SING Y N 3  
5AO CAC CAJ  SING Y N 4  
5AO CAD CAK  DOUB Y N 5  
5AO CAE NAH  DOUB Y N 6  
5AO CAE OAI  SING Y N 7  
5AO CAF NAH  SING Y N 8  
5AO CAF CAL  DOUB Y N 9  
5AO CAG CAJ  DOUB Y N 10 
5AO CAG CAK  SING Y N 11 
5AO OAI CAL  SING Y N 12 
5AO CAK CAL  SING Y N 13 
5AO NAA HNAA SING N N 14 
5AO NAA HNAB SING N N 15 
5AO CAB HAB  SING N N 16 
5AO CAC HAC  SING N N 17 
5AO CAD HAD  SING N N 18 
5AO CAE HAE  SING N N 19 
5AO CAF HAF  SING N N 20 
5AO CAG HAG  SING N N 21 
# 
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 
5AO SMILES           ACDLabs              12.01 "n1cc(oc1)c2cc(ccc2)N"                                        
5AO SMILES_CANONICAL CACTVS               3.370 "Nc1cccc(c1)c2ocnc2"                                          
5AO SMILES           CACTVS               3.370 "Nc1cccc(c1)c2ocnc2"                                          
5AO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N)c2cnco2"                                        
5AO SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N)c2cnco2"                                        
5AO InChI            InChI                1.03  "InChI=1S/C9H8N2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2" 
5AO InChIKey         InChI                1.03  AIELNJDAOGTASK-UHFFFAOYSA-N                                   
# 
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 
5AO "SYSTEMATIC NAME" ACDLabs              12.01 "3-(1,3-oxazol-5-yl)aniline" 
5AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(1,3-oxazol-5-yl)aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5AO "Create component"     2011-04-01 RCSB 
5AO "Modify aromatic_flag" 2011-06-04 RCSB 
5AO "Modify descriptor"    2011-06-04 RCSB 
# 
