data_9EW # _chem_comp.id 9EW _chem_comp.name 1,2-benzoxazol-3-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-15 _chem_comp.pdbx_modified_date 2017-06-09 _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 135.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EW _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 5NZP _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 9EW C4 C1 C 0 1 Y N N -29.576 -19.345 -27.140 1.747 1.119 0.015 C4 9EW 1 9EW C5 C2 C 0 1 Y N N -29.190 -20.583 -26.687 0.373 0.909 0.004 C5 9EW 2 9EW C6 C3 C 0 1 Y N N -28.836 -21.601 -27.525 -0.123 -0.404 -0.009 C6 9EW 3 9EW C7 C4 C 0 1 Y N N -28.518 -22.717 -26.689 -1.589 -0.293 -0.019 C7 9EW 4 9EW N1 N1 N 0 1 Y N N -28.636 -22.388 -25.426 -1.881 0.976 -0.012 N1 9EW 5 9EW C3 C5 C 0 1 Y N N -29.560 -19.139 -28.508 2.605 0.041 0.009 C3 9EW 6 9EW C1 C6 C 0 1 Y N N -28.853 -21.423 -28.899 0.762 -1.483 -0.010 C1 9EW 7 9EW C2 C7 C 0 1 Y N N -29.225 -20.171 -29.383 2.110 -1.255 -0.009 C2 9EW 8 9EW O1 O1 O 0 1 Y N N -29.104 -21.028 -25.401 -0.691 1.738 0.002 O1 9EW 9 9EW O2 O2 O 0 1 N N N -28.179 -23.908 -27.111 -2.473 -1.322 -0.033 O2 9EW 10 9EW H1 H1 H 0 1 N N N -29.879 -18.565 -26.457 2.141 2.125 0.025 H1 9EW 11 9EW H3 H3 H 0 1 N N N -29.810 -18.166 -28.903 3.672 0.206 0.018 H3 9EW 12 9EW H4 H4 H 0 1 N N N -28.587 -22.226 -29.570 0.383 -2.494 -0.019 H4 9EW 13 9EW H5 H5 H 0 1 N N N -29.254 -19.998 -30.449 2.794 -2.091 -0.010 H5 9EW 14 9EW H2 H2 H 0 1 N N N -28.036 -24.480 -26.366 -2.736 -1.626 0.847 H2 9EW 15 # 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 9EW C2 C1 DOUB Y N 1 9EW C2 C3 SING Y N 2 9EW C1 C6 SING Y N 3 9EW C3 C4 DOUB Y N 4 9EW C6 C7 SING Y N 5 9EW C6 C5 DOUB Y N 6 9EW C4 C5 SING Y N 7 9EW O2 C7 SING N N 8 9EW C7 N1 DOUB Y N 9 9EW C5 O1 SING Y N 10 9EW N1 O1 SING Y N 11 9EW C4 H1 SING N N 12 9EW C3 H3 SING N N 13 9EW C1 H4 SING N N 14 9EW C2 H5 SING N N 15 9EW O2 H2 SING N N 16 # 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 9EW InChI InChI 1.03 "InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)" 9EW InChIKey InChI 1.03 QLDQYRDCPNBPII-UHFFFAOYSA-N 9EW SMILES_CANONICAL CACTVS 3.385 Oc1noc2ccccc12 9EW SMILES CACTVS 3.385 Oc1noc2ccccc12 9EW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(no2)O" 9EW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(no2)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 9EW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1,2-benzoxazol-3-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9EW "Create component" 2017-05-15 EBI 9EW "Initial release" 2017-06-14 RCSB #