data_NX2
# 
_chem_comp.id                                    NX2 
_chem_comp.name                                  "3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thiophene-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl2 N O3 S3" 
_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                        396.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NX2 
_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        3QCH 
_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 
NX2 C1   C1   C  0 1 Y N N 20.022 30.348 62.571 -1.345 1.676  0.043  C1   NX2 1  
NX2 C2   C2   C  0 1 Y N N 19.074 29.742 63.299 -1.238 3.054  -0.007 C2   NX2 2  
NX2 C3   C3   C  0 1 Y N N 19.491 30.043 64.665 -2.395 3.708  -0.132 C3   NX2 3  
NX2 S4   S4   S  0 1 Y N N 21.034 30.938 64.620 -3.712 2.626  -0.195 S4   NX2 4  
NX2 C5   C5   C  0 1 Y N N 21.111 31.037 62.906 -2.645 1.236  -0.047 C5   NX2 5  
NX2 S6   S6   S  0 1 N N N 19.694 30.231 60.773 0.039  0.597  0.197  S6   NX2 6  
NX2 C7   C7   C  0 1 N N N 18.174 29.290 60.829 1.444  1.743  0.268  C7   NX2 7  
NX2 C8   C8   C  0 1 Y N N 17.720 28.867 59.467 2.725  0.960  0.403  C8   NX2 8  
NX2 C9   C9   C  0 1 Y N N 17.949 27.492 59.105 3.409  0.555  -0.728 C9   NX2 9  
NX2 C10  C10  C  0 1 Y N N 16.595 29.464 57.324 4.392  -0.066 1.782  C10  NX2 10 
NX2 C11  C11  C  0 1 Y N N 17.064 29.837 58.619 3.217  0.651  1.657  C11  NX2 11 
NX2 C12  C12  C  0 1 Y N N 17.468 27.124 57.812 4.585  -0.163 -0.605 C12  NX2 12 
NX2 C13  C13  C  0 1 Y N N 16.799 28.094 56.969 5.075  -0.477 0.652  C13  NX2 13 
NX2 CL14 CL14 CL 0 0 N N N 16.188 27.534 55.463 6.551  -1.377 0.808  CL14 NX2 14 
NX2 CL15 CL15 CL 0 0 N N N 17.700 25.514 57.208 5.444  -0.672 -2.024 CL15 NX2 15 
NX2 C16  C16  C  0 1 N N N 22.152 31.734 62.130 -3.058 -0.116 -0.024 C16  NX2 16 
NX2 N17  N17  N  0 1 N N N 23.078 32.452 62.790 -4.367 -0.423 -0.120 N17  NX2 17 
NX2 O18  O18  O  0 1 N N N 22.137 31.637 60.916 -2.231 -1.004 0.082  O18  NX2 18 
NX2 S19  S19  S  0 1 N N N 24.404 33.158 62.024 -4.850 -2.007 -0.094 S19  NX2 19 
NX2 C20  C20  C  0 1 N N N 25.742 31.951 61.866 -4.406 -2.588 1.566  C20  NX2 20 
NX2 O21  O21  O  0 1 N N N 24.027 33.566 60.677 -6.262 -1.945 -0.240 O21  NX2 21 
NX2 O22  O22  O  0 1 N N N 24.898 34.183 62.930 -4.039 -2.637 -1.076 O22  NX2 22 
NX2 H2   H2   H  0 1 N N N 18.219 29.175 62.961 -0.287 3.564  0.050  H2   NX2 23 
NX2 H3   H3   H  0 1 N N N 18.952 29.768 65.560 -2.485 4.783  -0.185 H3   NX2 24 
NX2 H7   H7   H  0 1 N N N 18.342 28.389 61.438 1.475  2.336  -0.646 H7   NX2 25 
NX2 H7A  H7A  H  0 1 N N N 17.391 29.916 61.280 1.330  2.404  1.127  H7A  NX2 26 
NX2 H9   H9   H  0 1 N N N 18.446 26.793 59.761 3.026  0.800  -1.708 H9   NX2 27 
NX2 H10  H10  H  0 1 N N N 16.119 30.168 56.658 4.776  -0.307 2.762  H10  NX2 28 
NX2 H11  H11  H  0 1 N N N 16.928 30.850 58.968 2.684  0.972  2.540  H11  NX2 29 
NX2 HN17 HN17 H  0 0 N N N 22.976 32.572 63.777 -5.026 0.283  -0.205 HN17 NX2 30 
NX2 H20  H20  H  0 1 N N N 26.602 32.420 61.366 -4.930 -1.990 2.312  H20  NX2 31 
NX2 H20A H20A H  0 0 N N N 26.043 31.605 62.866 -4.692 -3.634 1.674  H20A NX2 32 
NX2 H20B H20B H  0 0 N N N 25.394 31.094 61.271 -3.331 -2.488 1.711  H20B NX2 33 
# 
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 
NX2 S6   C1   SING N N 1  
NX2 C1   C5   DOUB Y N 2  
NX2 C1   C2   SING Y N 3  
NX2 C2   C3   DOUB Y N 4  
NX2 C2   H2   SING N N 5  
NX2 S4   C3   SING Y N 6  
NX2 C3   H3   SING N N 7  
NX2 C5   S4   SING Y N 8  
NX2 C16  C5   SING N N 9  
NX2 S6   C7   SING N N 10 
NX2 C8   C7   SING N N 11 
NX2 C7   H7   SING N N 12 
NX2 C7   H7A  SING N N 13 
NX2 C11  C8   DOUB Y N 14 
NX2 C9   C8   SING Y N 15 
NX2 C12  C9   DOUB Y N 16 
NX2 C9   H9   SING N N 17 
NX2 C13  C10  DOUB Y N 18 
NX2 C10  C11  SING Y N 19 
NX2 C10  H10  SING N N 20 
NX2 C11  H11  SING N N 21 
NX2 C13  C12  SING Y N 22 
NX2 CL15 C12  SING N N 23 
NX2 CL14 C13  SING N N 24 
NX2 O18  C16  DOUB N N 25 
NX2 C16  N17  SING N N 26 
NX2 S19  N17  SING N N 27 
NX2 N17  HN17 SING N N 28 
NX2 O21  S19  DOUB N N 29 
NX2 C20  S19  SING N N 30 
NX2 S19  O22  DOUB N N 31 
NX2 C20  H20  SING N N 32 
NX2 C20  H20A SING N N 33 
NX2 C20  H20B SING N N 34 
# 
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 
NX2 SMILES           ACDLabs              12.01 "O=S(=O)(NC(=O)c2sccc2SCc1cc(Cl)c(Cl)cc1)C"                                                                      
NX2 SMILES_CANONICAL CACTVS               3.370 "C[S](=O)(=O)NC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2"                                                                    
NX2 SMILES           CACTVS               3.370 "C[S](=O)(=O)NC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2"                                                                    
NX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)NC(=O)c1c(ccs1)SCc2ccc(c(c2)Cl)Cl"                                                                    
NX2 SMILES           "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)NC(=O)c1c(ccs1)SCc2ccc(c(c2)Cl)Cl"                                                                    
NX2 InChI            InChI                1.03  "InChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)12-11(4-5-20-12)21-7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3,(H,16,17)" 
NX2 InChIKey         InChI                1.03  WUCGCEYWGIIVMD-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 
NX2 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thiophene-2-carboxamide"      
NX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonyl-thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NX2 "Create component"     2011-01-21 RCSB 
NX2 "Modify aromatic_flag" 2011-06-04 RCSB 
NX2 "Modify descriptor"    2011-06-04 RCSB 
# 
