data_2O6 # _chem_comp.id 2O6 _chem_comp.name "5-(trifluoromethyl)-1,2-benzoxazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-13 _chem_comp.pdbx_modified_date 2014-05-09 _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 202.133 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2O6 _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 4NHV _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 2O6 N1 N1 N 0 1 Y N N -23.072 42.965 17.823 -3.555 -0.028 0.000 N1 2O6 1 2O6 C1 C1 C 0 1 Y N N -24.610 42.582 13.432 1.020 -0.230 -0.000 C1 2O6 2 2O6 C2 C2 C 0 1 Y N N -25.756 42.164 14.111 0.756 -1.592 -0.000 C2 2O6 3 2O6 O1 O1 O 0 1 Y N N -24.369 42.523 17.666 -2.940 -1.301 0.000 O1 2O6 4 2O6 N2 N2 N 0 1 N N N -21.233 43.651 16.367 -2.857 2.271 -0.000 N2 2O6 5 2O6 C3 C3 C 0 1 Y N N -25.827 42.093 15.495 -0.542 -2.055 -0.001 C3 2O6 6 2O6 C4 C4 C 0 1 Y N N -24.622 42.483 16.273 -1.599 -1.153 0.000 C4 2O6 7 2O6 C5 C5 C 0 1 Y N N -23.543 42.877 15.660 -1.333 0.225 -0.000 C5 2O6 8 2O6 C6 C6 C 0 1 Y N N -23.486 42.947 14.171 -0.014 0.679 -0.000 C6 2O6 9 2O6 C7 C7 C 0 1 N N N -24.588 42.643 11.941 2.447 0.257 0.000 C7 2O6 10 2O6 C8 C8 C 0 1 Y N N -22.559 43.183 16.636 -2.639 0.901 -0.000 C8 2O6 11 2O6 F1 F1 F 0 1 N N N -25.197 43.759 11.553 3.314 -0.841 0.001 F1 2O6 12 2O6 F2 F2 F 0 1 N N N -25.240 41.598 11.450 2.675 1.031 -1.142 F2 2O6 13 2O6 F3 F3 F 0 1 N N N -23.332 42.624 11.495 2.674 1.031 1.142 F3 2O6 14 2O6 H1 H1 H 0 1 N N N -26.625 41.884 13.534 1.575 -2.296 -0.001 H1 2O6 15 2O6 H2 H2 H 0 1 N N N -20.747 43.790 17.230 -2.104 2.882 -0.001 H2 2O6 16 2O6 H3 H3 H 0 1 N N N -20.746 42.974 15.815 -3.763 2.618 -0.000 H3 2O6 17 2O6 H4 H4 H 0 1 N N N -26.729 41.765 15.991 -0.738 -3.117 -0.001 H4 2O6 18 2O6 H5 H5 H 0 1 N N N -22.586 43.276 13.672 0.195 1.738 -0.000 H5 2O6 19 # 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 2O6 F2 C7 SING N N 1 2O6 F3 C7 SING N N 2 2O6 F1 C7 SING N N 3 2O6 C7 C1 SING N N 4 2O6 C1 C2 DOUB Y N 5 2O6 C1 C6 SING Y N 6 2O6 C2 C3 SING Y N 7 2O6 C6 C5 DOUB Y N 8 2O6 C3 C4 DOUB Y N 9 2O6 C5 C4 SING Y N 10 2O6 C5 C8 SING Y N 11 2O6 C4 O1 SING Y N 12 2O6 N2 C8 SING N N 13 2O6 C8 N1 DOUB Y N 14 2O6 O1 N1 SING Y N 15 2O6 C2 H1 SING N N 16 2O6 N2 H2 SING N N 17 2O6 N2 H3 SING N N 18 2O6 C3 H4 SING N N 19 2O6 C6 H5 SING N N 20 # 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 2O6 SMILES ACDLabs 12.01 "FC(F)(F)c2cc1c(onc1N)cc2" 2O6 InChI InChI 1.03 "InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)" 2O6 InChIKey InChI 1.03 LSKOZQNIAMSAIB-UHFFFAOYSA-N 2O6 SMILES_CANONICAL CACTVS 3.385 "Nc1noc2ccc(cc12)C(F)(F)F" 2O6 SMILES CACTVS 3.385 "Nc1noc2ccc(cc12)C(F)(F)F" 2O6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(F)(F)F)c(no2)N" 2O6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(F)(F)F)c(no2)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 2O6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(trifluoromethyl)-1,2-benzoxazol-3-amine" 2O6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(trifluoromethyl)-1,2-benzoxazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2O6 "Create component" 2013-12-13 RCSB 2O6 "Initial release" 2014-05-14 RCSB #