data_738
# 
_chem_comp.id                                    738 
_chem_comp.name                                  N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 F N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        300.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     738 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
738 F19  F19  F 0 1 N N N 19.545 10.426 35.794 -0.004 2.009  -1.872 F19  738 1  
738 C16  C16  C 0 1 Y N N 18.907 11.491 35.297 0.503  2.913  -1.022 C16  738 2  
738 C18  C18  C 0 1 Y N N 17.899 12.062 36.052 0.440  4.269  -1.345 C18  738 3  
738 C21  C21  C 0 1 Y N N 17.192 13.153 35.579 0.963  5.220  -0.469 C21  738 4  
738 C20  C20  C 0 1 Y N N 17.501 13.703 34.346 1.550  4.815  0.730  C20  738 5  
738 C17  C17  C 0 1 Y N N 18.517 13.142 33.579 1.613  3.460  1.053  C17  738 6  
738 C14  C14  C 0 1 Y N N 19.223 12.028 34.045 1.089  2.527  0.173  C14  738 7  
738 C13  C13  C 0 1 N N N 20.290 11.467 33.184 1.158  1.097  0.518  C13  738 8  
738 O15  O15  O 0 1 N N N 21.049 12.226 32.627 2.057  0.661  1.235  O15  738 9  
738 N10  N10  N 0 1 N N N 20.378 10.082 33.027 0.108  0.280  0.004  N10  738 10 
738 C5   C5   C 0 1 Y N N 21.310 9.322  32.260 -0.114 -1.060 0.180  C5   738 11 
738 C2   C2   C 0 1 Y N N 21.272 7.945  32.053 -1.107 -1.891 -0.292 C2   738 12 
738 C6   C6   C 0 1 N N N 20.262 7.091  32.584 -2.169 -1.429 -1.132 C6   738 13 
738 N11  N11  N 0 1 N N N 19.403 6.442  33.020 -3.030 -1.054 -1.813 N11  738 14 
738 S7   S7   S 0 1 Y N N 22.608 9.914  31.498 1.020  -1.898 1.152  S7   738 15 
738 C3   C3   C 0 1 Y N N 23.157 8.554  30.867 0.189  -3.369 0.940  C3   738 16 
738 C8   C8   C 0 1 N N N 24.382 8.415  30.005 0.641  -4.641 1.587  C8   738 17 
738 C12  C12  C 0 1 N N N 24.378 7.057  29.276 -0.064 -5.850 0.953  C12  738 18 
738 C9   C9   C 0 1 N N N 24.003 5.895  30.220 -1.565 -5.594 0.753  C9   738 19 
738 C4   C4   C 0 1 N N N 22.586 6.070  30.826 -1.816 -4.402 -0.185 C4   738 20 
738 C1   C1   C 0 1 Y N N 22.330 7.506  31.256 -0.938 -3.237 0.151  C1   738 21 
738 H18  H18  H 0 1 N N N 17.661 11.652 37.022 -0.017 4.584  -2.279 H18  738 22 
738 H21  H21  H 0 1 N N N 16.396 13.577 36.173 0.914  6.275  -0.721 H21  738 23 
738 H20  H20  H 0 1 N N N 16.957 14.562 33.982 1.958  5.556  1.412  H20  738 24 
738 H17  H17  H 0 1 N N N 18.762 13.569 32.618 2.073  3.157  1.990  H17  738 25 
738 HN10 HN10 H 0 0 N N N 19.692 9.549  33.521 -0.588 0.772  -0.589 HN10 738 26 
738 H81  1H8  H 0 1 N N N 25.278 8.481  30.639 1.726  -4.765 1.497  H81  738 27 
738 H82  2H8  H 0 1 N N N 24.384 9.221  29.257 0.399  -4.600 2.657  H82  738 28 
738 H121 1H12 H 0 0 N N N 23.642 7.098  28.460 0.393  -6.072 -0.020 H121 738 29 
738 H122 2H12 H 0 0 N N N 25.393 6.872  28.894 0.085  -6.733 1.585  H122 738 30 
738 H91  1H9  H 0 1 N N N 24.026 4.956  29.647 -2.028 -5.398 1.729  H91  738 31 
738 H92  2H9  H 0 1 N N N 24.728 5.881  31.047 -2.046 -6.489 0.343  H92  738 32 
738 H41  1H4  H 0 1 N N N 21.841 5.791  30.067 -2.871 -4.111 -0.133 H41  738 33 
738 H42  2H4  H 0 1 N N N 22.511 5.427  31.715 -1.610 -4.705 -1.219 H42  738 34 
# 
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 
738 C12 C8   SING N N 1  
738 C12 C9   SING N N 2  
738 C8  C3   SING N N 3  
738 C9  C4   SING N N 4  
738 C4  C1   SING N N 5  
738 C3  C1   DOUB Y N 6  
738 C3  S7   SING Y N 7  
738 C1  C2   SING Y N 8  
738 S7  C5   SING Y N 9  
738 C2  C5   DOUB Y N 10 
738 C2  C6   SING N N 11 
738 C5  N10  SING N N 12 
738 C6  N11  TRIP N N 13 
738 O15 C13  DOUB N N 14 
738 N10 C13  SING N N 15 
738 C13 C14  SING N N 16 
738 C17 C14  DOUB Y N 17 
738 C17 C20  SING Y N 18 
738 C14 C16  SING Y N 19 
738 C20 C21  DOUB Y N 20 
738 C16 F19  SING N N 21 
738 C16 C18  DOUB Y N 22 
738 C21 C18  SING Y N 23 
738 C18 H18  SING N N 24 
738 C21 H21  SING N N 25 
738 C20 H20  SING N N 26 
738 C17 H17  SING N N 27 
738 N10 HN10 SING N N 28 
738 C8  H81  SING N N 29 
738 C8  H82  SING N N 30 
738 C12 H121 SING N N 31 
738 C12 H122 SING N N 32 
738 C9  H91  SING N N 33 
738 C9  H92  SING N N 34 
738 C4  H41  SING N N 35 
738 C4  H42  SING N N 36 
# 
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 
738 SMILES           ACDLabs              10.04 Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3                                                                                        
738 InChI            InChI                1.02b InChI=1/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)/f/h19H 
738 InChIKey         InChI                1.02b YVYPYORTKAIUGJ-LILDFLRNCZ                                                                                                
738 SMILES_CANONICAL CACTVS               3.341 Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N                                                                                          
738 SMILES           CACTVS               3.341 Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N                                                                                          
738 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F                                                                                  
738 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F                                                                                  
# 
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 
738 "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide  
738 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluoro-benzamide 
# 
