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 #