data_OA1 # _chem_comp.id OA1 _chem_comp.name "(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C10 H7 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 267.079 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OA1 _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 2W6M _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 OA1 BR1 BR1 BR 0 0 N N N 0.034 -19.796 22.657 -3.910 0.185 0.058 BR1 OA1 1 OA1 C7 C7 C 0 1 Y N N 1.752 -20.462 23.164 -2.106 -0.378 -0.014 C7 OA1 2 OA1 C3 C3 C 0 1 Y N N 1.923 -21.917 23.301 -1.092 0.559 -0.026 C3 OA1 3 OA1 C11 C11 C 0 1 Y N N 2.725 -19.675 23.370 -1.805 -1.729 -0.050 C11 OA1 4 OA1 C8 C8 C 0 1 Y N N 3.838 -20.048 23.689 -0.488 -2.148 -0.103 C8 OA1 5 OA1 C4 C4 C 0 1 Y N N 4.154 -21.266 23.855 0.535 -1.222 -0.120 C4 OA1 6 OA1 C1 C1 C 0 1 Y N N 3.140 -22.324 23.660 0.238 0.141 -0.079 C1 OA1 7 OA1 C2 C2 C 0 1 N N N 3.468 -23.741 23.828 1.330 1.139 -0.092 C2 OA1 8 OA1 O6 O6 O 0 1 N N N 4.584 -24.136 23.524 1.069 2.327 -0.167 O6 OA1 9 OA1 C5 C5 C 0 1 Y N N 2.526 -24.737 24.342 2.679 0.714 -0.016 C5 OA1 10 OA1 O10 O10 O 0 1 Y N N 2.832 -26.134 24.148 3.127 -0.567 -0.028 O10 OA1 11 OA1 C14 C14 C 0 1 Y N N 1.679 -26.679 24.807 4.464 -0.530 0.061 C14 OA1 12 OA1 N15 N15 N 0 1 N N N 1.458 -27.985 24.921 5.289 -1.626 0.080 N15 OA1 13 OA1 N13 N13 N 0 1 Y N N 0.982 -25.712 25.223 4.860 0.724 0.128 N13 OA1 14 OA1 C9 C9 C 0 1 Y N N 1.435 -24.594 24.980 3.793 1.521 0.078 C9 OA1 15 OA1 H3 H3 H 0 1 N N N 1.114 -22.610 23.122 -1.328 1.612 0.006 H3 OA1 16 OA1 H11 H11 H 0 1 N N N 2.556 -18.614 23.256 -2.602 -2.458 -0.036 H11 OA1 17 OA1 H8 H8 H 0 1 N N N 4.602 -19.299 23.840 -0.259 -3.204 -0.131 H8 OA1 18 OA1 H4 H4 H 0 1 N N N 5.162 -21.529 24.138 1.562 -1.552 -0.161 H4 OA1 19 OA1 H9 H9 H 0 1 N N N 0.984 -23.654 25.260 3.799 2.601 0.108 H9 OA1 20 OA1 H151 H151 H 0 0 N N N 1.403 -28.395 24.011 4.912 -2.518 0.025 H151 OA1 21 OA1 H152 H152 H 0 0 N N N 2.208 -28.407 25.431 6.250 -1.509 0.147 H152 OA1 22 # 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 OA1 BR1 C7 SING N N 1 OA1 C7 C3 SING Y N 2 OA1 C7 C11 DOUB Y N 3 OA1 C3 C1 DOUB Y N 4 OA1 C11 C8 SING Y N 5 OA1 C8 C4 DOUB Y N 6 OA1 C4 C1 SING Y N 7 OA1 C1 C2 SING N N 8 OA1 C2 O6 DOUB N N 9 OA1 C2 C5 SING N N 10 OA1 C5 O10 SING Y N 11 OA1 C5 C9 DOUB Y N 12 OA1 O10 C14 SING Y N 13 OA1 C14 N15 SING N N 14 OA1 C14 N13 DOUB Y N 15 OA1 N13 C9 SING Y N 16 OA1 C3 H3 SING N N 17 OA1 C11 H11 SING N N 18 OA1 C8 H8 SING N N 19 OA1 C4 H4 SING N N 20 OA1 C9 H9 SING N N 21 OA1 N15 H151 SING N N 22 OA1 N15 H152 SING N N 23 # 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 OA1 SMILES ACDLabs 10.04 "O=C(c1cccc(Br)c1)c2oc(nc2)N" OA1 SMILES_CANONICAL CACTVS 3.352 "Nc1oc(cn1)C(=O)c2cccc(Br)c2" OA1 SMILES CACTVS 3.352 "Nc1oc(cn1)C(=O)c2cccc(Br)c2" OA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)Br)C(=O)c2cnc(o2)N" OA1 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)Br)C(=O)c2cnc(o2)N" OA1 InChI InChI 1.03 "InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)" OA1 InChIKey InChI 1.03 YDCMMVTWXORJGO-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 OA1 "SYSTEMATIC NAME" ACDLabs 10.04 "(2-amino-1,3-oxazol-5-yl)(3-bromophenyl)methanone" OA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2-amino-1,3-oxazol-5-yl)-(3-bromophenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OA1 "Create component" 2008-12-18 EBI OA1 "Modify aromatic_flag" 2011-06-04 RCSB OA1 "Modify descriptor" 2011-06-04 RCSB #