data_BGK # _chem_comp.id BGK _chem_comp.name "4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-04 _chem_comp.pdbx_modified_date 2017-12-08 _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 256.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGK _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 6END _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 BGK C1 C1 C 0 1 Y N N -15.719 1.902 4.771 -4.792 1.488 -0.058 C1 BGK 1 BGK C2 C2 C 0 1 Y N N -15.269 3.056 4.173 -3.754 2.404 -0.097 C2 BGK 2 BGK C11 C3 C 0 1 Y N N -11.428 0.362 -0.210 1.513 -1.062 0.055 C11 BGK 3 BGK C12 C4 C 0 1 Y N N -10.293 0.454 0.570 1.878 -0.483 1.266 C12 BGK 4 BGK C13 C5 C 0 1 Y N N -9.176 0.963 0.002 3.044 0.241 1.360 C13 BGK 5 BGK C14 C6 C 0 1 Y N N -9.177 1.368 -1.310 3.864 0.395 0.235 C14 BGK 6 BGK C15 C7 C 0 1 Y N N -10.307 1.261 -2.077 3.491 -0.190 -0.981 C15 BGK 7 BGK C16 C8 C 0 1 Y N N -11.446 0.759 -1.520 2.326 -0.917 -1.064 C16 BGK 8 BGK C17 C9 C 0 1 N N N -7.924 1.897 -1.893 5.109 1.167 0.331 C17 BGK 9 BGK N3 N1 N 0 1 Y N N -14.486 3.049 3.112 -2.501 2.019 -0.099 N3 BGK 10 BGK C4 C10 C 0 1 Y N N -14.102 1.930 2.545 -2.148 0.721 -0.064 C4 BGK 11 BGK C5 C11 C 0 1 Y N N -14.523 0.724 3.091 -3.156 -0.249 -0.023 C5 BGK 12 BGK C6 C12 C 0 1 Y N N -15.330 0.710 4.206 -4.494 0.137 -0.015 C6 BGK 13 BGK N7 N2 N 0 1 Y N N -13.327 1.672 1.495 -0.913 0.188 -0.067 N7 BGK 14 BGK C8 C13 C 0 1 Y N N -13.199 0.437 1.247 -0.808 -1.096 -0.034 C8 BGK 15 BGK S9 S1 S 0 1 Y N N -13.990 -0.709 2.239 -2.401 -1.839 0.017 S9 BGK 16 BGK O10 O1 O 0 1 N N N -12.563 -0.121 0.284 0.362 -1.775 -0.033 O10 BGK 17 BGK O18 O2 O 0 1 N N N -7.077 2.263 -1.133 5.817 1.299 -0.645 O18 BGK 18 BGK H1 H1 H 0 1 N N N -16.351 1.931 5.647 -5.819 1.823 -0.057 H1 BGK 19 BGK H2 H2 H 0 1 N N N -15.569 4.006 4.589 -3.982 3.459 -0.127 H2 BGK 20 BGK H3 H3 H 0 1 N N N -10.297 0.130 1.600 1.246 -0.603 2.133 H3 BGK 21 BGK H4 H4 H 0 1 N N N -8.273 1.052 0.587 3.327 0.691 2.301 H4 BGK 22 BGK H5 H5 H 0 1 N N N -10.296 1.571 -3.112 4.122 -0.078 -1.851 H5 BGK 23 BGK H6 H6 H 0 1 N N N -12.350 0.676 -2.105 2.038 -1.369 -2.002 H6 BGK 24 BGK H7 H7 H 0 1 N N N -7.781 1.950 -2.962 5.394 1.618 1.270 H7 BGK 25 BGK H8 H8 H 0 1 N N N -15.654 -0.228 4.633 -5.282 -0.601 0.017 H8 BGK 26 # 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 BGK C15 C16 DOUB Y N 1 BGK C15 C14 SING Y N 2 BGK C17 C14 SING N N 3 BGK C17 O18 DOUB N N 4 BGK C16 C11 SING Y N 5 BGK C14 C13 DOUB Y N 6 BGK C11 O10 SING N N 7 BGK C11 C12 DOUB Y N 8 BGK C13 C12 SING Y N 9 BGK O10 C8 SING N N 10 BGK C8 N7 DOUB Y N 11 BGK C8 S9 SING Y N 12 BGK N7 C4 SING Y N 13 BGK S9 C5 SING Y N 14 BGK C4 C5 DOUB Y N 15 BGK C4 N3 SING Y N 16 BGK C5 C6 SING Y N 17 BGK N3 C2 DOUB Y N 18 BGK C2 C1 SING Y N 19 BGK C6 C1 DOUB Y N 20 BGK C1 H1 SING N N 21 BGK C2 H2 SING N N 22 BGK C12 H3 SING N N 23 BGK C13 H4 SING N N 24 BGK C15 H5 SING N N 25 BGK C16 H6 SING N N 26 BGK C17 H7 SING N N 27 BGK C6 H8 SING N N 28 # 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 BGK InChI InChI 1.03 "InChI=1S/C13H8N2O2S/c16-8-9-3-5-10(6-4-9)17-13-15-12-11(18-13)2-1-7-14-12/h1-8H" BGK InChIKey InChI 1.03 MIXDMADWNWRCQX-UHFFFAOYSA-N BGK SMILES_CANONICAL CACTVS 3.385 "O=Cc1ccc(Oc2sc3cccnc3n2)cc1" BGK SMILES CACTVS 3.385 "O=Cc1ccc(Oc2sc3cccnc3n2)cc1" BGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(nc1)nc(s2)Oc3ccc(cc3)C=O" BGK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(nc1)nc(s2)Oc3ccc(cc3)C=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 BGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGK "Create component" 2017-10-04 EBI BGK "Initial release" 2017-12-13 RCSB #