data_NUK
# 
_chem_comp.id                                    NUK 
_chem_comp.name                                  "thieno[3,2-b]thiophene-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-12 
_chem_comp.pdbx_modified_date                    2016-03-25 
_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                        184.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NUK 
_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        5FZ9 
_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 
NUK O1 O1 O 0 1 N N N 70.566 81.432 5.853  3.114  -1.570 0.003  O1 NUK 1  
NUK C5 C5 C 0 1 N N N 70.240 80.980 6.947  2.729  -0.415 0.001  C5 NUK 2  
NUK O  O  O 0 1 N N N 69.015 80.636 7.257  3.624  0.594  -0.007 O  NUK 3  
NUK C4 C4 C 0 1 Y N N 71.233 80.765 8.012  1.297  -0.122 -0.000 C4 NUK 4  
NUK C3 C3 C 0 1 Y N N 71.036 80.270 9.285  0.314  -1.054 0.001  C3 NUK 5  
NUK S1 S1 S 0 1 Y N N 72.917 81.041 7.679  0.601  1.487  0.004  S1 NUK 6  
NUK C6 C6 C 0 1 Y N N 73.374 80.454 9.248  -1.044 0.826  -0.001 C6 NUK 7  
NUK C  C  C 0 1 Y N N 74.645 80.244 9.904  -2.362 1.325  -0.000 C  NUK 8  
NUK C2 C2 C 0 1 Y N N 72.269 80.086 9.974  -0.989 -0.548 -0.000 C2 NUK 9  
NUK S  S  S 0 1 Y N N 72.760 79.460 11.499 -2.639 -1.198 -0.000 S  NUK 10 
NUK C1 C1 C 0 1 Y N N 74.434 79.704 11.142 -3.322 0.416  -0.004 C1 NUK 11 
NUK H  H  H 0 1 N N N 68.444 80.792 6.514  4.546  0.302  -0.010 H  NUK 12 
NUK H3 H3 H 0 1 N N N 70.067 80.049 9.707  0.523  -2.113 0.003  H3 NUK 13 
NUK HA HA H 0 1 N N N 75.611 80.477 9.482  -2.574 2.384  0.003  HA NUK 14 
NUK H1 H1 H 0 1 N N N 75.231 79.455 11.827 -4.379 0.638  -0.005 H1 NUK 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 
NUK O1 C5 DOUB N N 1  
NUK C5 O  SING N N 2  
NUK C5 C4 SING N N 3  
NUK C4 C3 DOUB Y N 4  
NUK C4 S1 SING Y N 5  
NUK C3 C2 SING Y N 6  
NUK S1 C6 SING Y N 7  
NUK C6 C  SING Y N 8  
NUK C6 C2 DOUB Y N 9  
NUK C  C1 DOUB Y N 10 
NUK C2 S  SING Y N 11 
NUK S  C1 SING Y N 12 
NUK O  H  SING N N 13 
NUK C3 H3 SING N N 14 
NUK C  HA SING N N 15 
NUK C1 H1 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 
NUK InChI            InChI                1.03  "InChI=1S/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)" 
NUK InChIKey         InChI                1.03  GVZXSZWCZGKLRS-UHFFFAOYSA-N                                    
NUK SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1sc2ccsc2c1"                                           
NUK SMILES           CACTVS               3.385 "OC(=O)c1sc2ccsc2c1"                                           
NUK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1csc2c1sc(c2)C(=O)O"                                         
NUK SMILES           "OpenEye OEToolkits" 1.7.6 "c1csc2c1sc(c2)C(=O)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 
NUK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "thieno[3,2-b]thiophene-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NUK "Create component" 2016-03-12 EBI  
NUK "Initial release"  2016-03-30 RCSB 
#