data_UOI # _chem_comp.id UOI _chem_comp.name "3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-04-01 _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 203.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UOI _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 5FZL _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 UOI C01 C01 C 0 1 N N N 90.884 60.334 12.639 5.349 0.532 -0.078 C01 UOI 1 UOI C02 C02 C 0 1 Y N N 90.292 61.388 13.550 3.914 0.082 0.003 C02 UOI 2 UOI C03 C03 C 0 1 Y N N 89.201 62.184 13.248 2.767 0.869 -0.243 C03 UOI 3 UOI C04 C04 C 0 1 Y N N 88.986 63.021 14.341 1.726 0.004 -0.040 C04 UOI 4 UOI C05 C05 C 0 1 N N N 87.883 64.031 14.348 0.287 0.303 -0.162 C05 UOI 5 UOI N06 N06 N 0 1 N N N 87.007 63.805 13.271 -0.624 -0.661 0.072 N06 UOI 6 UOI C07 C07 C 0 1 Y N N 85.869 64.515 12.829 -1.984 -0.353 0.064 C07 UOI 7 UOI C08 C08 C 0 1 Y N N 84.934 63.823 12.068 -2.927 -1.287 -0.363 C08 UOI 8 UOI C09 C09 C 0 1 Y N N 83.837 64.498 11.575 -4.262 -0.942 -0.356 C09 UOI 9 UOI N10 N10 N 0 1 Y N N 83.695 65.815 11.793 -4.650 0.253 0.048 N10 UOI 10 UOI C11 C11 C 0 1 Y N N 84.604 66.518 12.505 -3.789 1.164 0.459 C11 UOI 11 UOI C12 C12 C 0 1 Y N N 85.723 65.879 13.028 -2.436 0.896 0.488 C12 UOI 12 UOI O13 O13 O 0 1 N N N 87.768 64.926 15.166 -0.076 1.420 -0.475 O13 UOI 13 UOI O14 O14 O 0 1 Y N N 89.921 62.761 15.281 2.281 -1.176 0.295 O14 UOI 14 UOI N15 N15 N 0 1 Y N N 90.711 61.729 14.787 3.488 -1.110 0.307 N15 UOI 15 UOI H01 H01 H 0 1 N N N 91.741 59.858 13.137 5.667 0.910 0.894 H01 UOI 16 UOI H01A H01A H 0 0 N N N 90.122 59.574 12.414 5.979 -0.310 -0.364 H01A UOI 17 UOI H01B H01B H 0 0 N N N 91.219 60.805 11.703 5.441 1.324 -0.822 H01B UOI 18 UOI H03 H03 H 0 1 N N N 88.624 62.161 12.335 2.722 1.910 -0.526 H03 UOI 19 UOI HN06 HN06 H 0 0 N N N 87.229 63.000 12.721 -0.334 -1.571 0.246 HN06 UOI 20 UOI H08 H08 H 0 1 N N N 85.065 62.770 11.865 -2.616 -2.266 -0.695 H08 UOI 21 UOI H09 H09 H 0 1 N N N 83.088 63.964 11.010 -5.000 -1.659 -0.685 H09 UOI 22 UOI H11 H11 H 0 1 N N N 84.461 67.576 12.668 -4.148 2.131 0.781 H11 UOI 23 UOI H12 H12 H 0 1 N N N 86.466 66.436 13.580 -1.737 1.645 0.830 H12 UOI 24 # 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 UOI C01 C02 SING N N 1 UOI C02 C03 SING Y N 2 UOI C02 N15 DOUB Y N 3 UOI C03 C04 DOUB Y N 4 UOI C04 C05 SING N N 5 UOI C04 O14 SING Y N 6 UOI C05 N06 SING N N 7 UOI C05 O13 DOUB N N 8 UOI N06 C07 SING N N 9 UOI C07 C08 DOUB Y N 10 UOI C07 C12 SING Y N 11 UOI C08 C09 SING Y N 12 UOI C09 N10 DOUB Y N 13 UOI N10 C11 SING Y N 14 UOI C11 C12 DOUB Y N 15 UOI O14 N15 SING Y N 16 UOI C01 H01 SING N N 17 UOI C01 H01A SING N N 18 UOI C01 H01B SING N N 19 UOI C03 H03 SING N N 20 UOI N06 HN06 SING N N 21 UOI C08 H08 SING N N 22 UOI C09 H09 SING N N 23 UOI C11 H11 SING N N 24 UOI C12 H12 SING N N 25 # 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 UOI SMILES ACDLabs 12.01 "Cc2cc(C(Nc1ccncc1)=O)on2" UOI InChI InChI 1.03 "InChI=1S/C10H9N3O2/c1-7-6-9(15-13-7)10(14)12-8-2-4-11-5-3-8/h2-6H,1H3,(H,11,12,14)" UOI InChIKey InChI 1.03 HPNYMQLDUOKPSU-UHFFFAOYSA-N UOI SMILES_CANONICAL CACTVS 3.385 "Cc1cc(on1)C(=O)Nc2ccncc2" UOI SMILES CACTVS 3.385 "Cc1cc(on1)C(=O)Nc2ccncc2" UOI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)C(=O)Nc2ccncc2" UOI SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)C(=O)Nc2ccncc2" # 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 UOI "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide" UOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methyl-N-pyridin-4-yl-1,2-oxazole-5-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 UOI "Create component" 2016-03-24 EBI UOI "Initial release" 2016-04-06 RCSB #