data_TR2
# 
_chem_comp.id                                    TR2 
_chem_comp.name                                  "thieno[3,2-b]pyridin-7-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        151.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TR2 
_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        3NCA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
TR2 C10  C10  C 0 1 Y N N -3.391 -1.009 18.153 0.064  -0.286 -0.010 C10  TR2 1  
TR2 O01  O01  O 0 1 N N N -2.338 -0.875 15.928 -1.391 -2.195 -0.032 O01  TR2 2  
TR2 C02  C02  C 0 1 Y N N -2.998 -0.288 17.001 -1.222 -0.848 -0.019 C02  TR2 3  
TR2 C03  C03  C 0 1 Y N N -3.334 1.063  16.828 -2.318 0.003  -0.012 C03  TR2 4  
TR2 C04  C04  C 0 1 Y N N -4.095 1.703  17.838 -2.107 1.371  0.002  C04  TR2 5  
TR2 N05  N05  N 0 1 Y N N -4.513 1.079  18.963 -0.898 1.876  0.009  N05  TR2 6  
TR2 C06  C06  C 0 1 Y N N -4.161 -0.255 19.103 0.205  1.102  0.004  C06  TR2 7  
TR2 C07  C07  C 0 1 Y N N -4.544 -1.052 20.265 1.602  1.502  0.011  C07  TR2 8  
TR2 C08  C08  C 0 1 Y N N -4.087 -2.328 20.193 2.466  0.504  0.004  C08  TR2 9  
TR2 S09  S09  S 0 1 Y N N -3.184 -2.641 18.744 1.649  -1.048 -0.007 S09  TR2 10 
TR2 HO01 HO01 H 0 0 N N N -2.167 -0.218 15.263 -1.442 -2.594 0.848  HO01 TR2 11 
TR2 H03  H03  H 0 1 N N N -3.020 1.602  15.946 -3.321 -0.397 -0.019 H03  TR2 12 
TR2 H04  H04  H 0 1 N N N -4.355 2.743  17.702 -2.958 2.037  0.007  H04  TR2 13 
TR2 H07  H07  H 0 1 N N N -5.126 -0.669 21.090 1.910  2.537  0.022  H07  TR2 14 
TR2 H08  H08  H 0 1 N N N -4.266 -3.070 20.957 3.539  0.627  0.008  H08  TR2 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 
TR2 C10 C02  DOUB Y N 1  
TR2 C10 C06  SING Y N 2  
TR2 C10 S09  SING Y N 3  
TR2 O01 C02  SING N N 4  
TR2 O01 HO01 SING N N 5  
TR2 C02 C03  SING Y N 6  
TR2 C03 C04  DOUB Y N 7  
TR2 C03 H03  SING N N 8  
TR2 C04 N05  SING Y N 9  
TR2 C04 H04  SING N N 10 
TR2 N05 C06  DOUB Y N 11 
TR2 C06 C07  SING Y N 12 
TR2 C07 C08  DOUB Y N 13 
TR2 C07 H07  SING N N 14 
TR2 C08 S09  SING Y N 15 
TR2 C08 H08  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 
TR2 SMILES           ACDLabs              12.01 "n1ccc(O)c2sccc12"                                         
TR2 SMILES_CANONICAL CACTVS               3.370 Oc1ccnc2ccsc12                                             
TR2 SMILES           CACTVS               3.370 Oc1ccnc2ccsc12                                             
TR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cnc2ccsc2c1O                                             
TR2 SMILES           "OpenEye OEToolkits" 1.7.0 c1cnc2ccsc2c1O                                             
TR2 InChI            InChI                1.03  "InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9)" 
TR2 InChIKey         InChI                1.03  AACVULYSNJAKEQ-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 
TR2 "SYSTEMATIC NAME" ACDLabs              12.01 "thieno[3,2-b]pyridin-7-ol" 
TR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "thieno[3,2-b]pyridin-7-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 
TR2 "Create component"  2010-06-08 RCSB 
TR2 "Modify descriptor" 2011-06-04 RCSB 
# 
