data_ONR # _chem_comp.id ONR _chem_comp.name 4-chloro-2-isoxazol-5-yl-phenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-09 _chem_comp.pdbx_modified_date 2015-05-08 _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 195.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONR _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 5ALE _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 ONR C1 C1 C 0 1 Y N N 18.912 9.700 13.654 2.341 -1.184 0.046 C1 ONR 1 ONR C2 C2 C 0 1 Y N N 17.609 10.141 13.543 1.271 -2.056 0.113 C2 ONR 2 ONR C3 C3 C 0 1 Y N N 17.018 10.186 12.297 -0.025 -1.567 0.106 C3 ONR 3 ONR C4 C4 C 0 1 Y N N 17.681 9.799 11.150 -0.247 -0.186 0.030 C4 ONR 4 ONR C5 C5 C 0 1 Y N N 18.981 9.348 11.278 0.841 0.685 -0.038 C5 ONR 5 ONR C6 C6 C 0 1 Y N N 19.588 9.318 12.515 2.126 0.183 -0.030 C6 ONR 6 ONR CL7 CL7 CL 0 0 N N N 21.203 8.762 12.635 3.479 1.267 -0.113 CL7 ONR 7 ONR C8 C8 C 0 1 Y N N 17.042 9.794 9.850 -1.625 0.345 0.021 C8 ONR 8 ONR C9 C9 C 0 1 Y N N 15.742 9.883 9.412 -2.127 1.344 0.811 C9 ONR 9 ONR C10 C10 C 0 1 Y N N 15.830 9.712 8.009 -3.471 1.456 0.401 C10 ONR 10 ONR N11 N11 N 0 1 Y N N 17.094 9.505 7.617 -3.649 0.571 -0.539 N11 ONR 11 ONR O12 O12 O 0 1 Y N N 17.857 9.562 8.782 -2.639 -0.052 -0.770 O12 ONR 12 ONR O13 O13 O 0 1 N N N 15.723 10.621 12.213 -1.077 -2.424 0.172 O13 ONR 13 ONR H1 H1 H 0 1 N N N 19.395 9.655 14.619 3.350 -1.570 0.056 H1 ONR 14 ONR H2 H2 H 0 1 N N N 17.059 10.447 14.420 1.446 -3.120 0.171 H2 ONR 15 ONR H5 H5 H 0 1 N N N 19.524 9.018 10.405 0.677 1.751 -0.097 H5 ONR 16 ONR H9 H9 H 0 1 N N N 14.854 10.046 10.004 -1.613 1.913 1.571 H9 ONR 17 ONR H10 H10 H 0 1 N N N 14.984 9.744 7.339 -4.210 2.141 0.791 H10 ONR 18 ONR HO13 HO13 H 0 0 N N N 15.441 10.603 11.306 -1.368 -2.621 1.072 HO13 ONR 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 ONR C1 C2 DOUB Y N 1 ONR C1 C6 SING Y N 2 ONR C2 C3 SING Y N 3 ONR C3 C4 DOUB Y N 4 ONR C3 O13 SING N N 5 ONR C4 C5 SING Y N 6 ONR C4 C8 SING N N 7 ONR C5 C6 DOUB Y N 8 ONR C6 CL7 SING N N 9 ONR C8 C9 DOUB Y N 10 ONR C8 O12 SING Y N 11 ONR C9 C10 SING Y N 12 ONR C10 N11 DOUB Y N 13 ONR N11 O12 SING Y N 14 ONR C1 H1 SING N N 15 ONR C2 H2 SING N N 16 ONR C5 H5 SING N N 17 ONR C9 H9 SING N N 18 ONR C10 H10 SING N N 19 ONR O13 HO13 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 ONR InChI InChI 1.03 "InChI=1S/C9H6ClNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H" ONR InChIKey InChI 1.03 AAJXJLYUWKMQNO-UHFFFAOYSA-N ONR SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)cc1c2oncc2" ONR SMILES CACTVS 3.385 "Oc1ccc(Cl)cc1c2oncc2" ONR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)c2ccno2)O" ONR SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)c2ccno2)O" # 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 ONR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-chloranyl-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 ONR "Create component" 2015-03-09 EBI ONR "Initial release" 2015-05-13 RCSB #