data_97T # _chem_comp.id 97T _chem_comp.name "2-(1,2-oxazol-5-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-28 _chem_comp.pdbx_modified_date 2020-02-28 _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 161.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 97T _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 5NTE _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 97T O01 O1 O 0 1 N N N 186.832 282.681 109.337 0.508 -2.091 0.351 O01 97T 1 97T C02 C1 C 0 1 Y N N 185.922 283.493 108.649 1.158 -0.914 0.163 C02 97T 2 97T C03 C2 C 0 1 Y N N 185.556 283.138 107.357 2.542 -0.879 0.140 C03 97T 3 97T C04 C3 C 0 1 Y N N 184.661 283.921 106.641 3.202 0.319 -0.058 C04 97T 4 97T C05 C4 C 0 1 Y N N 184.128 285.064 107.219 2.487 1.491 -0.234 C05 97T 5 97T C06 C5 C 0 1 Y N N 184.493 285.422 108.509 1.108 1.474 -0.213 C06 97T 6 97T C07 C6 C 0 1 Y N N 185.389 284.645 109.230 0.430 0.270 -0.015 C07 97T 7 97T C08 C7 C 0 1 Y N N 185.721 285.055 110.520 -1.047 0.244 0.002 C08 97T 8 97T O09 O2 O 0 1 Y N N 185.724 286.331 110.957 -1.849 -0.580 -0.696 O09 97T 9 97T N10 N1 N 0 1 Y N N 186.093 286.344 112.269 -3.015 -0.357 -0.469 N10 97T 10 97T C11 C8 C 0 1 Y N N 186.321 285.106 112.673 -3.169 0.615 0.385 C11 97T 11 97T C12 C9 C 0 1 Y N N 186.093 284.260 111.598 -1.875 1.050 0.737 C12 97T 12 97T H1 H1 H 0 1 N N N 186.989 283.042 110.202 0.312 -2.568 -0.467 H1 97T 13 97T H2 H2 H 0 1 N N N 185.970 282.248 106.907 3.107 -1.790 0.277 H2 97T 14 97T H3 H3 H 0 1 N N N 184.380 283.641 105.636 4.282 0.340 -0.075 H3 97T 15 97T H4 H4 H 0 1 N N N 183.430 285.674 106.666 3.011 2.422 -0.387 H4 97T 16 97T H5 H5 H 0 1 N N N 184.076 286.313 108.956 0.554 2.391 -0.349 H5 97T 17 97T H6 H6 H 0 1 N N N 186.630 284.807 113.664 -4.104 1.008 0.753 H6 97T 18 97T H7 H7 H 0 1 N N N 186.187 283.184 111.598 -1.601 1.837 1.424 H7 97T 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 97T C04 C05 DOUB Y N 1 97T C04 C03 SING Y N 2 97T C05 C06 SING Y N 3 97T C03 C02 DOUB Y N 4 97T C06 C07 DOUB Y N 5 97T C02 C07 SING Y N 6 97T C02 O01 SING N N 7 97T C07 C08 SING N N 8 97T C08 O09 SING Y N 9 97T C08 C12 DOUB Y N 10 97T O09 N10 SING Y N 11 97T C12 C11 SING Y N 12 97T N10 C11 DOUB Y N 13 97T O01 H1 SING N N 14 97T C03 H2 SING N N 15 97T C04 H3 SING N N 16 97T C05 H4 SING N N 17 97T C06 H5 SING N N 18 97T C11 H6 SING N N 19 97T C12 H7 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 97T InChI InChI 1.03 "InChI=1S/C9H7NO2/c11-8-4-2-1-3-7(8)9-5-6-10-12-9/h1-6,11H" 97T InChIKey InChI 1.03 DBDXTIAEVFSDNN-UHFFFAOYSA-N 97T SMILES_CANONICAL CACTVS 3.385 Oc1ccccc1c2oncc2 97T SMILES CACTVS 3.385 Oc1ccccc1c2oncc2 97T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccno2)O" 97T SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccno2)O" # _pdbx_chem_comp_identifier.comp_id 97T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(1,2-oxazol-5-yl)phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 97T "Create component" 2017-04-28 EBI 97T "Initial release" 2020-03-04 RCSB ##