data_34O
# 
_chem_comp.id                                    34O 
_chem_comp.name                                  "2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 F N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-13 
_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                        360.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34O 
_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        3F7Z 
_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 
34O C8   C8   C 0 1 N N N 0.871  14.197 13.574 -8.333 0.633  0.165  C8   34O 1  
34O C10  C10  C 0 1 Y N N 1.253  11.846 19.044 -2.408 0.102  -0.111 C10  34O 2  
34O C6   C6   C 0 1 Y N N 2.089  12.941 15.017 -6.565 -0.730 0.226  C6   34O 3  
34O C5   C5   C 0 1 Y N N 0.857  13.361 15.675 -6.141 0.512  -0.245 C5   34O 4  
34O C4   C4   C 0 1 Y N N 0.590  13.013 16.987 -4.790 0.785  -0.355 C4   34O 5  
34O C1   C1   C 0 1 Y N N 3.024  12.165 15.674 -5.632 -1.693 0.582  C1   34O 6  
34O C2   C2   C 0 1 Y N N 2.731  11.825 16.997 -4.284 -1.428 0.473  C2   34O 7  
34O C3   C3   C 0 1 Y N N 1.556  12.239 17.635 -3.852 -0.185 0.005  C3   34O 8  
34O F25  F25  F 0 1 N N N -3.012 15.503 18.227 6.504  0.752  2.126  F25  34O 9  
34O C19  C19  C 0 1 Y N N -3.023 14.168 18.439 5.838  0.472  0.985  C19  34O 10 
34O C20  C20  C 0 1 Y N N -3.257 13.182 17.325 6.510  -0.093 -0.092 C20  34O 11 
34O O23  O23  O 0 1 N N N -3.475 13.564 16.013 7.839  -0.364 0.001  O23  34O 12 
34O C24  C24  C 0 1 N N N -2.721 14.588 15.360 8.464  -0.945 -1.146 C24  34O 13 
34O C21  C21  C 0 1 Y N N -3.267 11.819 17.635 5.822  -0.380 -1.262 C21  34O 14 
34O C22  C22  C 0 1 Y N N -3.054 11.397 18.945 4.471  -0.104 -1.354 C22  34O 15 
34O C18  C18  C 0 1 Y N N -2.821 13.682 19.733 4.484  0.741  0.889  C18  34O 16 
34O C17  C17  C 0 1 Y N N -2.826 12.306 19.989 3.804  0.458  -0.281 C17  34O 17 
34O C16  C16  C 0 1 N N N -2.599 11.776 21.406 2.331  0.758  -0.385 C16  34O 18 
34O S15  S15  S 0 1 N N N -0.965 11.962 22.099 1.382  -0.681 0.167  S15  34O 19 
34O C12  C12  C 0 1 Y N N 0.182  11.707 20.945 -0.256 -0.071 -0.054 C12  34O 20 
34O N13  N13  N 0 1 Y N N 1.214  10.973 21.043 -0.589 1.117  -0.503 N13  34O 21 
34O N14  N14  N 0 1 Y N N 1.900  11.058 19.805 -1.870 1.220  -0.535 N14  34O 22 
34O O11  O11  O 0 1 Y N N 0.069  12.366 19.672 -1.397 -0.737 0.206  O11  34O 23 
34O O7   O7   O 0 1 N N N 2.078  13.429 13.754 -7.930 -0.747 0.241  O7   34O 24 
34O O9   O9   O 0 1 N N N 0.129  14.099 14.804 -7.241 1.271  -0.524 O9   34O 25 
34O H8   H8   H 0 1 N N N 1.114  15.247 13.356 -9.255 0.732  -0.407 H8   34O 26 
34O H8A  H8A  H 0 1 N N N 0.283  13.813 12.728 -8.453 1.053  1.164  H8A  34O 27 
34O H4   H4   H 0 1 N N N -0.317 13.323 17.484 -4.460 1.747  -0.720 H4   34O 28 
34O H1   H1   H 0 1 N N N 3.933  11.839 15.191 -5.964 -2.654 0.947  H1   34O 29 
34O H2   H2   H 0 1 N N N 3.437  11.221 17.547 -3.561 -2.180 0.752  H2   34O 30 
34O H24  H24  H 0 1 N N N -2.527 15.409 16.067 8.361  -0.271 -1.996 H24  34O 31 
34O H24A H24A H 0 0 N N N -1.765 14.172 15.010 9.521  -1.110 -0.938 H24A 34O 32 
34O H24B H24B H 0 0 N N N -3.291 14.971 14.501 7.986  -1.897 -1.377 H24B 34O 33 
34O H21  H21  H 0 1 N N N -3.440 11.091 16.856 6.342  -0.819 -2.100 H21  34O 34 
34O H22  H22  H 0 1 N N N -3.065 10.339 19.164 3.936  -0.327 -2.265 H22  34O 35 
34O H18  H18  H 0 1 N N N -2.659 14.376 20.545 3.960  1.176  1.727  H18  34O 36 
34O H16  H16  H 0 1 N N N -3.291 12.320 22.066 2.089  1.615  0.243  H16  34O 37 
34O H16A H16A H 0 0 N N N -2.758 10.690 21.335 2.078  0.984  -1.421 H16A 34O 38 
# 
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 
34O C8  O7   SING N N 1  
34O C8  O9   SING N N 2  
34O C10 C3   SING Y N 3  
34O C10 N14  DOUB Y N 4  
34O C10 O11  SING Y N 5  
34O C6  C5   DOUB Y N 6  
34O C6  C1   SING Y N 7  
34O C6  O7   SING N N 8  
34O C5  C4   SING Y N 9  
34O C5  O9   SING N N 10 
34O C4  C3   DOUB Y N 11 
34O C1  C2   DOUB Y N 12 
34O C2  C3   SING Y N 13 
34O F25 C19  SING N N 14 
34O C19 C20  DOUB Y N 15 
34O C19 C18  SING Y N 16 
34O C20 O23  SING N N 17 
34O C20 C21  SING Y N 18 
34O O23 C24  SING N N 19 
34O C21 C22  DOUB Y N 20 
34O C22 C17  SING Y N 21 
34O C18 C17  DOUB Y N 22 
34O C17 C16  SING N N 23 
34O C16 S15  SING N N 24 
34O S15 C12  SING N N 25 
34O C12 N13  DOUB Y N 26 
34O C12 O11  SING Y N 27 
34O N13 N14  SING Y N 28 
34O C8  H8   SING N N 29 
34O C8  H8A  SING N N 30 
34O C4  H4   SING N N 31 
34O C1  H1   SING N N 32 
34O C2  H2   SING N N 33 
34O C24 H24  SING N N 34 
34O C24 H24A SING N N 35 
34O C24 H24B SING N N 36 
34O C21 H21  SING N N 37 
34O C22 H22  SING N N 38 
34O C18 H18  SING N N 39 
34O C16 H16  SING N N 40 
34O C16 H16A SING N N 41 
# 
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 
34O SMILES           ACDLabs              10.04 "Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3"                                                                              
34O SMILES_CANONICAL CACTVS               3.341 "COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F"                                                                                
34O SMILES           CACTVS               3.341 "COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F"                                                                                
34O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4"                                                                              
34O SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4"                                                                              
34O InChI            InChI                1.03  "InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3" 
34O InChIKey         InChI                1.03  TUTZKAQTSPMEBI-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 
34O "SYSTEMATIC NAME" ACDLabs              10.04 "2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole"        
34O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
34O "Create component"     2008-11-13 RCSB 
34O "Modify aromatic_flag" 2011-06-04 RCSB 
34O "Modify descriptor"    2011-06-04 RCSB 
# 
