data_NX1
# 
_chem_comp.id                                    NX1 
_chem_comp.name                                  "3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Br Cl O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-21 
_chem_comp.pdbx_modified_date                    2011-12-23 
_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                        363.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NX1 
_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        3QCG 
_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 
NX1 C1   C1   C  0 1 Y N N 19.810 29.731 62.006 -3.308 -0.244 0.405  C1   NX1 1  
NX1 C2   C2   C  0 1 Y N N 21.002 30.329 62.578 -4.445 0.222  -0.217 C2   NX1 2  
NX1 S3   S3   S  0 1 N N N 19.383 29.632 60.315 -1.712 -0.224 -0.342 S3   NX1 3  
NX1 C4   C4   C  0 1 Y N N 19.286 29.291 63.137 -3.549 -0.724 1.679  C4   NX1 4  
NX1 S5   S5   S  0 1 Y N N 21.018 30.173 64.373 -5.813 0.027  0.870  S5   NX1 5  
NX1 C6   C6   C  0 1 N N N 22.036 30.912 61.757 -4.503 0.769  -1.517 C6   NX1 6  
NX1 C7   C7   C  0 1 N N N 17.779 28.890 60.447 -0.653 -0.950 0.939  C7   NX1 7  
NX1 C8   C8   C  0 1 Y N N 19.509 29.234 64.439 -4.821 -0.654 2.079  C8   NX1 8  
NX1 O9   O9   O  0 1 N N N 23.137 31.117 62.295 -5.682 1.194  -2.019 O9   NX1 9  
NX1 O10  O10  O  0 1 N N N 21.800 31.195 60.566 -3.489 0.858  -2.186 O10  NX1 10 
NX1 C11  C11  C  0 1 Y N N 17.402 28.421 59.077 0.770  -1.003 0.444  C11  NX1 11 
NX1 C12  C12  C  0 1 Y N N 17.743 27.074 58.736 1.620  0.062  0.671  C12  NX1 12 
NX1 C13  C13  C  0 1 Y N N 16.731 29.344 58.182 1.225  -2.120 -0.232 C13  NX1 13 
NX1 C14  C14  C  0 1 Y N N 17.372 26.673 57.428 2.926  0.014  0.217  C14  NX1 14 
NX1 C15  C15  C  0 1 Y N N 16.369 28.931 56.866 2.530  -2.170 -0.686 C15  NX1 15 
NX1 C16  C16  C  0 1 Y N N 16.699 27.579 56.539 3.380  -1.102 -0.464 C16  NX1 16 
NX1 BR17 BR17 BR 0 0 N N N 17.652 24.904 56.944 4.089  1.472  0.527  BR17 NX1 17 
NX1 CL18 CL18 CL 0 0 N N N 16.183 26.948 55.027 5.019  -1.164 -1.034 CL18 NX1 18 
NX1 H4   H4   H  0 1 N N N 18.344 28.808 62.922 -2.766 -1.127 2.304  H4   NX1 19 
NX1 H7   H7   H  0 1 N N N 17.807 28.042 61.147 -0.701 -0.339 1.840  H7   NX1 20 
NX1 H7A  H7A  H  0 1 N N N 17.047 29.625 60.814 -0.997 -1.960 1.165  H7A  NX1 21 
NX1 H8   H8   H  0 1 N N N 18.967 28.778 65.254 -5.175 -0.986 3.043  H8   NX1 22 
NX1 HO9  HO9  H  0 1 N N N 23.730 31.507 61.664 -5.622 1.552  -2.915 HO9  NX1 23 
NX1 H12  H12  H  0 1 N N N 18.246 26.411 59.425 1.265  0.933  1.202  H12  NX1 24 
NX1 H13  H13  H  0 1 N N N 16.505 30.347 58.513 0.561  -2.954 -0.406 H13  NX1 25 
NX1 H15  H15  H  0 1 N N N 15.880 29.593 56.166 2.885  -3.043 -1.214 H15  NX1 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 
NX1 S3   C1  SING N N 1  
NX1 C1   C2  DOUB Y N 2  
NX1 C1   C4  SING Y N 3  
NX1 C6   C2  SING N N 4  
NX1 C2   S5  SING Y N 5  
NX1 S3   C7  SING N N 6  
NX1 C4   C8  DOUB Y N 7  
NX1 C4   H4  SING N N 8  
NX1 S5   C8  SING Y N 9  
NX1 O10  C6  DOUB N N 10 
NX1 C6   O9  SING N N 11 
NX1 C11  C7  SING N N 12 
NX1 C7   H7  SING N N 13 
NX1 C7   H7A SING N N 14 
NX1 C8   H8  SING N N 15 
NX1 O9   HO9 SING N N 16 
NX1 C13  C11 DOUB Y N 17 
NX1 C12  C11 SING Y N 18 
NX1 C14  C12 DOUB Y N 19 
NX1 C12  H12 SING N N 20 
NX1 C15  C13 SING Y N 21 
NX1 C13  H13 SING N N 22 
NX1 C16  C14 SING Y N 23 
NX1 BR17 C14 SING N N 24 
NX1 C16  C15 DOUB Y N 25 
NX1 C15  H15 SING N N 26 
NX1 CL18 C16 SING N N 27 
# 
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 
NX1 SMILES           ACDLabs              12.01 "O=C(O)c2sccc2SCc1cc(Br)c(Cl)cc1"                                                               
NX1 SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1sccc1SCc2ccc(Cl)c(Br)c2"                                                               
NX1 SMILES           CACTVS               3.370 "OC(=O)c1sccc1SCc2ccc(Cl)c(Br)c2"                                                               
NX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CSc2ccsc2C(=O)O)Br)Cl"                                                               
NX1 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CSc2ccsc2C(=O)O)Br)Cl"                                                               
NX1 InChI            InChI                1.03  "InChI=1S/C12H8BrClO2S2/c13-8-5-7(1-2-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)" 
NX1 InChIKey         InChI                1.03  IRIFYVKSSQVSCC-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 
NX1 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid"        
NX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(3-bromo-4-chloro-phenyl)methylsulfanyl]thiophene-2-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 
NX1 "Create component"     2011-01-21 RCSB 
NX1 "Modify aromatic_flag" 2011-06-04 RCSB 
NX1 "Modify descriptor"    2011-06-04 RCSB 
# 
