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 
# 
