data_YJW # _chem_comp.id YJW _chem_comp.name "4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-24 _chem_comp.pdbx_modified_date 2011-10-14 _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 267.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YJW _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 2YJW _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 YJW N2 N2 N 0 1 Y N N 2.480 34.478 27.015 -0.033 2.593 0.044 N2 YJW 1 YJW C3 C3 C 0 1 Y N N 1.685 34.760 25.970 -0.056 1.282 0.024 C3 YJW 2 YJW C4 C4 C 0 1 Y N N 0.995 35.971 26.120 1.362 0.871 0.038 C4 YJW 3 YJW C5 C5 C 0 1 Y N N 1.341 36.493 27.321 2.027 2.063 0.065 C5 YJW 4 YJW C6 C6 C 0 1 Y N N 1.610 33.911 24.823 -1.248 0.403 -0.005 C6 YJW 5 YJW C7 C7 C 0 1 Y N N 0.073 36.650 25.255 1.925 -0.501 0.027 C7 YJW 6 YJW C8 C8 C 0 1 N N N 0.855 37.757 27.896 3.521 2.259 0.090 C8 YJW 7 YJW C12 C12 C 0 1 Y N N 0.607 37.152 24.062 2.677 -0.939 -1.061 C12 YJW 8 YJW C13 C13 C 0 1 Y N N -0.235 37.860 23.120 3.199 -2.217 -1.067 C13 YJW 9 YJW C14 C14 C 0 1 Y N N -1.602 38.039 23.383 2.976 -3.062 0.006 C14 YJW 10 YJW C15 C15 C 0 1 Y N N -2.187 37.550 24.604 2.230 -2.633 1.088 C15 YJW 11 YJW C16 C16 C 0 1 Y N N -1.333 36.856 25.563 1.709 -1.355 1.107 C16 YJW 12 YJW C21 C21 C 0 1 Y N N 2.877 33.496 24.177 -2.531 0.961 -0.016 C21 YJW 13 YJW C22 C22 C 0 1 Y N N 2.776 32.721 22.991 -3.641 0.134 -0.044 C22 YJW 14 YJW C23 C23 C 0 1 Y N N 1.454 32.386 22.481 -3.479 -1.244 -0.061 C23 YJW 15 YJW C24 C24 C 0 1 Y N N 0.217 32.755 23.113 -2.205 -1.798 -0.050 C24 YJW 16 YJW C25 C25 C 0 1 Y N N 0.331 33.583 24.269 -1.094 -0.982 -0.029 C25 YJW 17 YJW O29 O29 O 0 1 N N N 1.422 31.685 21.316 -4.570 -2.053 -0.088 O29 YJW 18 YJW O11 O11 O 0 1 Y N N 2.236 35.675 27.943 1.094 3.024 0.066 O11 YJW 19 YJW O30 O30 O 0 1 N N N 4.090 33.875 24.742 -2.688 2.310 0.002 O30 YJW 20 YJW H81C H81C H 0 0 N N N 1.324 37.918 28.878 3.896 2.321 -0.932 H81C YJW 21 YJW H82C H82C H 0 0 N N N 1.115 38.589 27.225 3.758 3.181 0.620 H82C YJW 22 YJW H83C H83C H 0 0 N N N -0.238 37.709 28.015 3.990 1.416 0.598 H83C YJW 23 YJW H25 H25 H 0 1 N N N -0.563 33.969 24.735 -0.105 -1.416 -0.026 H25 YJW 24 YJW H12 H12 H 0 1 N N N 1.655 37.010 23.843 2.851 -0.280 -1.899 H12 YJW 25 YJW H16 H16 H 0 1 N N N -1.743 36.498 26.496 1.131 -1.019 1.955 H16 YJW 26 YJW H13 H13 H 0 1 N N N 0.192 38.253 22.209 3.782 -2.558 -1.910 H13 YJW 27 YJW H14 H14 H 0 1 N N N -2.222 38.549 22.661 3.387 -4.061 -0.003 H14 YJW 28 YJW H15 H15 H 0 1 N N N -3.238 37.694 24.807 2.059 -3.297 1.923 H15 YJW 29 YJW H22 H22 H 0 1 N N N 3.664 32.386 22.476 -4.633 0.561 -0.052 H22 YJW 30 YJW H30 H30 H 0 1 N N N 4.805 33.535 24.216 -2.720 2.714 -0.877 H30 YJW 31 YJW H24 H24 H 0 1 N N N -0.740 32.426 22.736 -2.085 -2.871 -0.063 H24 YJW 32 YJW H29 H29 H 0 1 N N N 0.519 31.518 21.071 -4.873 -2.275 -0.979 H29 YJW 33 # 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 YJW N2 C3 DOUB Y N 1 YJW N2 O11 SING Y N 2 YJW C3 C4 SING Y N 3 YJW C3 C6 SING Y N 4 YJW C4 C5 DOUB Y N 5 YJW C4 C7 SING Y N 6 YJW C5 C8 SING N N 7 YJW C5 O11 SING Y N 8 YJW C6 C21 SING Y N 9 YJW C6 C25 DOUB Y N 10 YJW C7 C12 SING Y N 11 YJW C7 C16 DOUB Y N 12 YJW C12 C13 DOUB Y N 13 YJW C13 C14 SING Y N 14 YJW C14 C15 DOUB Y N 15 YJW C15 C16 SING Y N 16 YJW C21 C22 DOUB Y N 17 YJW C21 O30 SING N N 18 YJW C22 C23 SING Y N 19 YJW C23 C24 DOUB Y N 20 YJW C23 O29 SING N N 21 YJW C24 C25 SING Y N 22 YJW C8 H81C SING N N 23 YJW C8 H82C SING N N 24 YJW C8 H83C SING N N 25 YJW C25 H25 SING N N 26 YJW C12 H12 SING N N 27 YJW C16 H16 SING N N 28 YJW C13 H13 SING N N 29 YJW C14 H14 SING N N 30 YJW C15 H15 SING N N 31 YJW C22 H22 SING N N 32 YJW O30 H30 SING N N 33 YJW C24 H24 SING N N 34 YJW O29 H29 SING N N 35 # 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 YJW SMILES ACDLabs 12.01 "Oc3cc(O)c(c1noc(c1c2ccccc2)C)cc3" YJW SMILES_CANONICAL CACTVS 3.370 "Cc1onc(c2ccc(O)cc2O)c1c3ccccc3" YJW SMILES CACTVS 3.370 "Cc1onc(c2ccc(O)cc2O)c1c3ccccc3" YJW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(no1)c2ccc(cc2O)O)c3ccccc3" YJW SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(no1)c2ccc(cc2O)O)c3ccccc3" YJW InChI InChI 1.03 "InChI=1S/C16H13NO3/c1-10-15(11-5-3-2-4-6-11)16(17-20-10)13-8-7-12(18)9-14(13)19/h2-9,18-19H,1H3" YJW InChIKey InChI 1.03 KARJVPOSIFHKDG-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 YJW "SYSTEMATIC NAME" ACDLabs 12.01 "4-(5-methyl-4-phenylisoxazol-3-yl)benzene-1,3-diol" YJW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YJW "Create component" 2011-05-24 EBI YJW "Modify aromatic_flag" 2011-06-04 RCSB YJW "Modify descriptor" 2011-06-04 RCSB #