data_3N2
# 
_chem_comp.id                                    3N2 
_chem_comp.name                                  "(5-chloro-1-benzothiophen-3-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 Cl O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-05-19 
_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                        226.679 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3N2 
_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        3N1W 
_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 
3N2 CL1  CL1  CL 0 0 N N N 1.819 73.673 28.382 -3.387 1.766  -0.100 CL1  3N2 1  
3N2 C2   C2   C  0 1 Y N N 2.199 75.358 28.291 -2.261 0.447  -0.026 C2   3N2 2  
3N2 C3   C3   C  0 1 Y N N 3.541 75.769 28.423 -0.942 0.658  -0.341 C3   3N2 3  
3N2 C5   C5   C  0 1 Y N N 3.795 77.135 28.303 -0.016 -0.406 -0.285 C5   3N2 4  
3N2 C6   C6   C  0 1 Y N N 2.784 78.060 28.079 -0.467 -1.673 0.097  C6   3N2 5  
3N2 S7   S7   S  0 1 Y N N 3.265 79.671 27.970 0.877  -2.807 0.086  S7   3N2 6  
3N2 C8   C8   C  0 1 Y N N 4.979 79.128 28.197 2.006  -1.569 -0.427 C8   3N2 7  
3N2 C10  C10  C  0 1 Y N N 5.124 77.805 28.350 1.408  -0.403 -0.574 C10  3N2 8  
3N2 C11  C11  C  0 1 N N N 6.440 77.047 28.489 2.146  0.837  -1.007 C11  3N2 9  
3N2 C14  C14  C  0 1 N N N 6.750 76.120 27.270 2.560  1.626  0.208  C14  3N2 10 
3N2 O15  O15  O  0 1 N N N 5.915 75.791 26.437 2.285  1.222  1.313  O15  3N2 11 
3N2 O16  O16  O  0 1 N N N 8.007 75.645 27.161 3.235  2.777  0.063  O16  3N2 12 
3N2 C18  C18  C  0 1 Y N N 1.444 77.678 27.943 -1.815 -1.865 0.415  C18  3N2 13 
3N2 C20  C20  C  0 1 Y N N 1.161 76.301 28.050 -2.699 -0.814 0.358  C20  3N2 14 
3N2 H3   H3   H  0 1 N N N 4.334 75.060 28.608 -0.611 1.643  -0.635 H3   3N2 15 
3N2 H8   H8   H  0 1 N N N 5.814 79.813 28.208 3.059  -1.739 -0.601 H8   3N2 16 
3N2 H11  H11  H  0 1 N N N 7.253 77.783 28.577 3.032  0.554  -1.576 H11  3N2 17 
3N2 H11A H11A H  0 0 N N N 6.383 76.421 29.392 1.493  1.448  -1.632 H11A 3N2 18 
3N2 HO16 HO16 H  0 0 N N N 8.068 75.082 26.398 3.479  3.248  0.872  HO16 3N2 19 
3N2 H18  H18  H  0 1 N N N 0.664 78.404 27.765 -2.163 -2.844 0.710  H18  3N2 20 
3N2 H20  H20  H  0 1 N N N 0.142 75.957 27.948 -3.739 -0.970 0.605  H20  3N2 21 
# 
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 
3N2 C2  CL1  SING N N 1  
3N2 C20 C2   DOUB Y N 2  
3N2 C2  C3   SING Y N 3  
3N2 C5  C3   DOUB Y N 4  
3N2 C3  H3   SING N N 5  
3N2 C6  C5   SING Y N 6  
3N2 C5  C10  SING Y N 7  
3N2 C18 C6   DOUB Y N 8  
3N2 S7  C6   SING Y N 9  
3N2 S7  C8   SING Y N 10 
3N2 C8  C10  DOUB Y N 11 
3N2 C8  H8   SING N N 12 
3N2 C10 C11  SING N N 13 
3N2 C14 C11  SING N N 14 
3N2 C11 H11  SING N N 15 
3N2 C11 H11A SING N N 16 
3N2 O15 C14  DOUB N N 17 
3N2 O16 C14  SING N N 18 
3N2 O16 HO16 SING N N 19 
3N2 C18 C20  SING Y N 20 
3N2 C18 H18  SING N N 21 
3N2 C20 H20  SING N N 22 
# 
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 
3N2 SMILES           ACDLabs              12.01 "O=C(O)Cc1c2cc(Cl)ccc2sc1"                                                          
3N2 SMILES_CANONICAL CACTVS               3.370 "OC(=O)Cc1csc2ccc(Cl)cc12"                                                          
3N2 SMILES           CACTVS               3.370 "OC(=O)Cc1csc2ccc(Cl)cc12"                                                          
3N2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)c(cs2)CC(=O)O"                                                        
3N2 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)c(cs2)CC(=O)O"                                                        
3N2 InChI            InChI                1.03  "InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)" 
3N2 InChIKey         InChI                1.03  QQKKTOPRRGBBCT-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 
3N2 "SYSTEMATIC NAME" ACDLabs              12.01 "(5-chloro-1-benzothiophen-3-yl)acetic acid"     
3N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(5-chloro-1-benzothiophen-3-yl)ethanoic 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 
3N2 "Create component"     2010-05-19 RCSB 
3N2 "Modify aromatic_flag" 2011-06-04 RCSB 
3N2 "Modify descriptor"    2011-06-04 RCSB 
# 
