data_327
# 
_chem_comp.id                                    327 
_chem_comp.name                                  (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 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                     2008-09-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        210.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     327 
_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        3EAH 
_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 
327 C1   C1   C 0 1 N N S 24.472 13.300 23.693 1.546  -0.821 -0.984 C1   327 1  
327 C2   C2   C 0 1 N N N 22.191 14.130 23.066 0.115  1.071  -0.311 C2   327 2  
327 C3   C3   C 0 1 Y N N 22.762 11.987 21.717 -1.273 -0.895 0.399  C3   327 3  
327 C7   C7   C 0 1 N N N 23.902 11.843 23.966 0.553  -1.933 -0.695 C7   327 4  
327 C8   C8   C 0 1 N N N 25.574 13.582 24.656 2.452  -0.639 0.236  C8   327 5  
327 C9   C9   C 0 1 N N N 26.534 14.293 23.630 3.537  0.391  -0.083 C9   327 6  
327 C10  C10  C 0 1 N N N 27.490 15.306 24.254 4.443  0.572  1.136  C10  327 7  
327 N1   N1   N 0 1 N N N 23.265 14.229 23.934 0.900  0.449  -1.281 N1   327 8  
327 N2   N2   N 0 1 N N N 21.164 14.936 23.271 0.499  2.162  0.301  N2   327 9  
327 C4   C4   C 0 1 Y N N 22.164 13.192 21.895 -1.179 0.419  -0.020 C4   327 10 
327 S1   S1   S 0 1 Y N N 21.259 13.638 20.497 -2.779 1.119  -0.131 S1   327 11 
327 C5   C5   C 0 1 Y N N 21.746 12.174 19.723 -3.502 -0.330 0.408  C5   327 12 
327 C6   C6   C 0 1 Y N N 22.512 11.409 20.446 -2.582 -1.268 0.641  C6   327 13 
327 O1   O1   O 0 1 N N N 23.584 11.307 22.635 -0.167 -1.703 0.515  O1   327 14 
327 H1   H1   H 0 1 N N N 24.889 13.430 22.683 2.160  -1.110 -1.837 H1   327 15 
327 H7   H7   H 0 1 N N N 24.648 11.216 24.476 -0.155 -2.000 -1.521 H7   327 16 
327 H7A  H7A  H 0 1 N N N 23.021 11.861 24.625 1.091  -2.877 -0.613 H7A  327 17 
327 H8   H8   H 0 1 N N N 25.276 14.216 25.504 1.858  -0.291 1.081  H8   327 18 
327 H8A  H8A  H 0 1 N N N 25.986 12.718 25.198 2.918  -1.592 0.487  H8A  327 19 
327 H9   H9   H 0 1 N N N 27.139 13.516 23.141 4.131  0.042  -0.928 H9   327 20 
327 H9A  H9A  H 0 1 N N N 25.892 14.852 22.933 3.071  1.343  -0.335 H9A  327 21 
327 H10  H10  H 0 1 N N N 27.720 15.006 25.287 5.216  1.306  0.909  H10  327 22 
327 H10A H10A H 0 0 N N N 28.420 15.342 23.667 3.849  0.920  1.981  H10A 327 23 
327 H10B H10B H 0 0 N N N 27.019 16.300 24.258 4.909  -0.381 1.388  H10B 327 24 
327 HN1  HN1  H 0 1 N N N 23.258 14.881 24.692 1.016  0.862  -2.152 HN1  327 25 
327 HN2  HN2  H 0 1 N N N 20.461 14.765 22.581 -0.072 2.568  0.971  HN2  327 26 
327 H5   H5   H 0 1 N N N 21.440 11.914 18.720 -4.564 -0.468 0.544  H5   327 27 
327 H6   H6   H 0 1 N N N 22.906 10.458 20.120 -2.844 -2.255 0.995  H6   327 28 
# 
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 
327 C1  C7   SING N N 1  
327 C1  C8   SING N N 2  
327 C1  N1   SING N N 3  
327 C2  N1   SING N N 4  
327 C2  N2   DOUB N N 5  
327 C2  C4   SING N N 6  
327 C3  C4   DOUB N N 7  
327 C3  C6   SING Y N 8  
327 C3  O1   SING Y N 9  
327 C7  O1   SING N N 10 
327 C8  C9   SING N N 11 
327 C9  C10  SING N N 12 
327 C4  S1   SING N N 13 
327 S1  C5   SING N N 14 
327 C5  C6   DOUB N N 15 
327 C1  H1   SING N N 16 
327 C7  H7   SING N N 17 
327 C7  H7A  SING N N 18 
327 C8  H8   SING N N 19 
327 C8  H8A  SING N N 20 
327 C9  H9   SING N N 21 
327 C9  H9A  SING N N 22 
327 C10 H10  SING N N 23 
327 C10 H10A SING N N 24 
327 C10 H10B SING Y N 25 
327 N1  HN1  SING Y N 26 
327 N2  HN2  SING Y N 27 
327 C5  H5   SING N N 28 
327 C6  H6   SING N N 29 
# 
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 
327 SMILES           ACDLabs              10.04 O1c2ccsc2C(=[N@H])NC(C1)CCC                                                                                         
327 InChI            InChI                1.02b InChI=1/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1/f/h11-12H/b11-10+ 
327 InChIKey         InChI                1.02b JIIBOYBTIWHZFJ-RKCJWOHADT                                                                                           
327 SMILES_CANONICAL CACTVS               3.341 CCC[C@H]1COc2ccsc2C(=N)N1                                                                                           
327 SMILES           CACTVS               3.341 CCC[CH]1COc2ccsc2C(=N)N1                                                                                            
327 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C/1\c2c(ccs2)OC[C@@H](N1)CCC                                                                                  
327 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C1c2c(ccs2)OCC(N1)CCC                                                                                          
# 
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 
327 "SYSTEMATIC NAME" ACDLabs              10.04 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine 
327 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-propyl-3,4-dihydro-2H-thieno[2,3-f][1,4]oxazepin-5-imine    
# 
