data_IKY
# 
_chem_comp.id                                    IKY 
_chem_comp.name                                  "N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-CARBOXAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 F3 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-09 
_chem_comp.pdbx_modified_date                    2014-05-22 
_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                        272.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IKY 
_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        4A6V 
_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 
IKY FAC FAC F 0 1 N N N 0.579  -0.460 34.792 -3.761 -1.617 0.005  FAC IKY 1  
IKY CAS CAS C 0 1 N N N -0.586 -0.941 34.345 -2.424 -1.206 -0.002 CAS IKY 2  
IKY FAD FAD F 0 1 N N N -1.205 -1.721 35.286 -1.779 -1.700 1.138  FAD IKY 3  
IKY FAE FAE F 0 1 N N N -0.279 -1.707 33.249 -1.790 -1.699 -1.147 FAE IKY 4  
IKY CAR CAR C 0 1 Y N N -1.443 0.266  33.958 -2.361 0.299  -0.001 CAR IKY 5  
IKY CAI CAI C 0 1 Y N N -1.559 0.626  32.594 -3.524 1.041  0.005  CAI IKY 6  
IKY CAG CAG C 0 1 Y N N -2.418 1.639  32.171 -3.468 2.423  0.005  CAG IKY 7  
IKY CAF CAF C 0 1 Y N N -3.163 2.350  33.107 -2.246 3.071  -0.000 CAF IKY 8  
IKY CAH CAH C 0 1 Y N N -3.132 2.004  34.474 -1.075 2.342  -0.007 CAH IKY 9  
IKY CAP CAP C 0 1 Y N N -2.295 0.948  34.878 -1.125 0.947  -0.001 CAP IKY 10 
IKY CAQ CAQ C 0 1 Y N N -2.215 0.647  36.321 0.127  0.159  -0.001 CAQ IKY 11 
IKY NAK NAK N 0 1 Y N N -3.185 0.520  37.179 1.338  0.656  -0.001 NAK IKY 12 
IKY OAM OAM O 0 1 Y N N -1.044 0.401  36.938 0.204  -1.183 0.004  OAM IKY 13 
IKY CAJ CAJ C 0 1 Y N N -1.363 0.134  38.305 1.502  -1.528 0.003  CAJ IKY 14 
IKY CAO CAO C 0 1 Y N N -2.720 0.230  38.326 2.224  -0.373 -0.000 CAO IKY 15 
IKY CAN CAN C 0 1 N N N -3.528 0.033  39.527 3.694  -0.260 -0.000 CAN IKY 16 
IKY OAA OAA O 0 1 N N N -4.719 -0.095 39.535 4.380  -1.264 0.000  OAA IKY 17 
IKY NAL NAL N 0 1 N N N -2.755 -0.094 40.624 4.277  0.955  0.000  NAL IKY 18 
IKY OAB OAB O 0 1 N N N -3.178 -0.354 41.712 5.689  1.063  0.000  OAB IKY 19 
IKY HAI HAI H 0 1 N N N -0.965 0.101  31.860 -4.482 0.540  0.008  HAI IKY 20 
IKY HAG HAG H 0 1 N N N -2.505 1.871  31.120 -4.382 2.998  0.010  HAG IKY 21 
IKY HAF HAF H 0 1 N N N -3.774 3.179  32.782 -2.208 4.151  -0.000 HAF IKY 22 
IKY HAH HAH H 0 1 N N N -3.736 2.537  35.193 -0.121 2.849  -0.011 HAH IKY 23 
IKY HAJ HAJ H 0 1 N N N -0.692 -0.089 39.121 1.898  -2.532 0.007  HAJ IKY 24 
IKY HAL HAL H 0 1 N N N -1.769 0.037  40.522 3.729  1.755  -0.000 HAL IKY 25 
IKY HAB HAB H 0 1 N N N -4.122 -0.449 41.671 6.014  1.973  0.001  HAB IKY 26 
# 
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 
IKY FAC CAS SING N N 1  
IKY CAS FAD SING N N 2  
IKY CAS FAE SING N N 3  
IKY CAS CAR SING N N 4  
IKY CAR CAI SING Y N 5  
IKY CAR CAP DOUB Y N 6  
IKY CAI CAG DOUB Y N 7  
IKY CAG CAF SING Y N 8  
IKY CAF CAH DOUB Y N 9  
IKY CAH CAP SING Y N 10 
IKY CAP CAQ SING N N 11 
IKY CAQ NAK DOUB Y N 12 
IKY CAQ OAM SING Y N 13 
IKY NAK CAO SING Y N 14 
IKY OAM CAJ SING Y N 15 
IKY CAJ CAO DOUB Y N 16 
IKY CAO CAN SING N N 17 
IKY CAN NAL SING N N 18 
IKY OAA CAN DOUB N N 19 
IKY OAB NAL SING N N 20 
IKY CAI HAI SING N N 21 
IKY CAG HAG SING N N 22 
IKY CAF HAF SING N N 23 
IKY CAH HAH SING N N 24 
IKY CAJ HAJ SING N N 25 
IKY NAL HAL SING N N 26 
IKY OAB HAB SING N N 27 
# 
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 
IKY SMILES           ACDLabs              12.01 "FC(F)(F)c1ccccc1c2nc(co2)C(=O)NO"                                                              
IKY InChI            InChI                1.03  "InChI=1S/C11H7F3N2O3/c12-11(13,14)7-4-2-1-3-6(7)10-15-8(5-19-10)9(17)16-18/h1-5,18H,(H,16,17)" 
IKY InChIKey         InChI                1.03  CRHXDKPGVAVHNT-UHFFFAOYSA-N                                                                     
IKY SMILES_CANONICAL CACTVS               3.370 "ONC(=O)c1coc(n1)c2ccccc2C(F)(F)F"                                                              
IKY SMILES           CACTVS               3.370 "ONC(=O)c1coc(n1)c2ccccc2C(F)(F)F"                                                              
IKY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)c2nc(co2)C(=O)NO)C(F)(F)F"                                                          
IKY SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)c2nc(co2)C(=O)NO)C(F)(F)F"                                                          
# 
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 
IKY "SYSTEMATIC NAME" ACDLabs              12.01 "N-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide"  
IKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-oxidanyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IKY "Create component"   2011-11-09 EBI 
IKY "Other modification" 2014-05-22 EBI 
# 
