data_A9O
# 
_chem_comp.id                                    A9O 
_chem_comp.name                                  5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-26 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        187.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A9O 
_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        4A9O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A9O C5   C5   C 0 1 N N N 0.068  10.391 22.215 0.874  2.895  -0.121 C5   A9O 1  
A9O C4   C4   C 0 1 Y N N -0.031 8.920  22.457 1.397  1.489  0.026  C4   A9O 2  
A9O N    N    N 0 1 Y N N -0.757 8.493  23.455 2.643  1.125  0.107  N    A9O 3  
A9O O    O    O 0 1 Y N N -0.661 7.070  23.423 2.756  -0.073 0.220  O    A9O 4  
A9O C6   C6   C 0 1 Y N N 0.553  7.849  21.752 0.626  0.296  0.110  C6   A9O 5  
A9O C3   C3   C 0 1 Y N N 0.137  6.732  22.391 1.566  -0.688 0.230  C3   A9O 6  
A9O C2   C2   C 0 1 N N N 0.366  5.272  22.192 1.314  -2.169 0.355  C2   A9O 7  
A9O C1   C1   C 0 1 N N N -0.405 4.402  23.154 1.285  -2.800 -1.038 C1   A9O 8  
A9O C7   C7   C 0 1 Y N N 1.445  7.902  20.556 -0.851 0.154  0.074  C7   A9O 9  
A9O C12  C12  C 0 1 Y N N 2.690  7.275  20.565 -1.558 0.491  -1.078 C12  A9O 10 
A9O C11  C11  C 0 1 Y N N 3.451  7.181  19.399 -2.931 0.357  -1.106 C11  A9O 11 
A9O C10  C10  C 0 1 Y N N 2.968  7.717  18.209 -3.606 -0.111 0.007  C10  A9O 12 
A9O C9   C9   C 0 1 Y N N 1.727  8.346  18.192 -2.909 -0.447 1.154  C9   A9O 13 
A9O C8   C8   C 0 1 Y N N 0.968  8.438  19.359 -1.535 -0.323 1.191  C8   A9O 14 
A9O H51C H51C H 0 0 N N N -0.528 10.928 22.968 0.787  3.141  -1.179 H51C A9O 15 
A9O H52C H52C H 0 0 N N N 1.120  10.705 22.288 -0.105 2.969  0.352  H52C A9O 16 
A9O H53C H53C H 0 0 N N N -0.315 10.624 21.210 1.563  3.590  0.359  H53C A9O 17 
A9O H21C H21C H 0 0 N N N 0.064  5.009  21.167 2.111  -2.625 0.944  H21C A9O 18 
A9O H22C H22C H 0 0 N N N 1.439  5.068  22.322 0.357  -2.334 0.849  H22C A9O 19 
A9O H11C H11C H 0 0 N N N -0.187 3.344  22.948 2.242  -2.635 -1.533 H11C A9O 20 
A9O H12C H12C H 0 0 N N N -0.108 4.643  24.185 1.103  -3.871 -0.948 H12C A9O 21 
A9O H13C H13C H 0 0 N N N -1.483 4.585  23.031 0.488  -2.345 -1.627 H13C A9O 22 
A9O H12  H12  H 0 1 N N N 3.070  6.857  21.485 -1.032 0.857  -1.947 H12  A9O 23 
A9O H8   H8   H 0 1 N N N 0.005  8.927  19.336 -0.992 -0.590 2.085  H8   A9O 24 
A9O H11  H11  H 0 1 N N N 4.414  6.693  19.420 -3.480 0.618  -1.999 H11  A9O 25 
A9O H10  H10  H 0 1 N N N 3.553  7.645  17.304 -4.681 -0.213 -0.019 H10  A9O 26 
A9O H9   H9   H 0 1 N N N 1.349  8.765  17.271 -3.441 -0.812 2.020  H9   A9O 27 
# 
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 
A9O C5  C4   SING N N 1  
A9O C4  N    DOUB Y N 2  
A9O C4  C6   SING Y N 3  
A9O N   O    SING Y N 4  
A9O O   C3   SING Y N 5  
A9O C6  C3   DOUB Y N 6  
A9O C6  C7   SING N N 7  
A9O C3  C2   SING N N 8  
A9O C2  C1   SING N N 9  
A9O C7  C12  SING Y N 10 
A9O C7  C8   DOUB Y N 11 
A9O C12 C11  DOUB Y N 12 
A9O C11 C10  SING Y N 13 
A9O C10 C9   DOUB Y N 14 
A9O C9  C8   SING Y N 15 
A9O C5  H51C SING N N 16 
A9O C5  H52C SING N N 17 
A9O C5  H53C SING N N 18 
A9O C2  H21C SING N N 19 
A9O C2  H22C SING N N 20 
A9O C1  H11C SING N N 21 
A9O C1  H12C SING N N 22 
A9O C1  H13C SING N N 23 
A9O C12 H12  SING N N 24 
A9O C8  H8   SING N N 25 
A9O C11 H11  SING N N 26 
A9O C10 H10  SING N N 27 
A9O C9  H9   SING N N 28 
# 
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 
A9O SMILES           ACDLabs              12.01 "n2oc(c(c1ccccc1)c2C)CC"                                                    
A9O InChI            InChI                1.03  "InChI=1S/C12H13NO/c1-3-11-12(9(2)13-14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3" 
A9O InChIKey         InChI                1.03  RWCFZRPXMBQSOA-UHFFFAOYSA-N                                                 
A9O SMILES_CANONICAL CACTVS               3.385 "CCc1onc(C)c1c2ccccc2"                                                      
A9O SMILES           CACTVS               3.385 "CCc1onc(C)c1c2ccccc2"                                                      
A9O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1c(c(no1)C)c2ccccc2"                                                    
A9O SMILES           "OpenEye OEToolkits" 1.9.2 "CCc1c(c(no1)C)c2ccccc2"                                                    
# 
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 
A9O "SYSTEMATIC NAME" ACDLabs              12.01 5-ethyl-3-methyl-4-phenyl-1,2-oxazole 
A9O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-ethyl-3-methyl-4-phenyl-1,2-oxazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A9O "Create component"  2011-11-26 EBI  
A9O "Modify descriptor" 2014-09-05 RCSB 
# 
