data_3HT
# 
_chem_comp.id                                    3HT 
_chem_comp.name                                  5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-19 
_chem_comp.pdbx_modified_date                    2009-03-06 
_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                        324.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3HT 
_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        3F88 
_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 
3HT C4   C4   C 0 1 Y N N 4.167  -14.360 32.510 -4.677 0.455  -1.043 C4   3HT 1  
3HT C5   C5   C 0 1 Y N N 4.138  -13.959 33.845 -3.808 -0.615 -0.966 C5   3HT 2  
3HT C6   C6   C 0 1 Y N N 5.049  -14.342 34.837 -2.777 -0.606 -0.036 C6   3HT 3  
3HT C7   C7   C 0 1 Y N N 6.066  -15.178 34.376 -2.621 0.479  0.816  C7   3HT 4  
3HT C8   C8   C 0 1 Y N N 6.136  -15.610 33.036 -3.491 1.548  0.738  C8   3HT 5  
3HT C10  C10  C 0 1 Y N N 3.674  -14.018 36.671 -2.237 -3.009 0.128  C10  3HT 6  
3HT C13  C13  C 0 1 Y N N 5.512  -12.033 38.992 1.310  -3.226 0.183  C13  3HT 7  
3HT C15  C15  C 0 1 Y N N 7.519  -11.866 37.691 1.766  -0.875 0.027  C15  3HT 8  
3HT C17  C17  C 0 1 Y N N 5.680  -13.098 36.805 -0.513 -1.630 0.049  C17  3HT 9  
3HT C21  C21  C 0 1 N N N 10.925 -11.297 36.961 4.663  1.296  -0.083 C21  3HT 10 
3HT S22  S22  S 0 1 N N N 12.411 -11.709 36.189 6.342  1.628  -0.081 S22  3HT 11 
3HT N20  N20  N 0 1 N N N 10.781 -10.223 37.749 3.669  2.205  -0.166 N20  3HT 12 
3HT N19  N19  N 0 1 N N N 9.431  -10.290 38.130 2.461  1.493  -0.133 N19  3HT 13 
3HT O32  O32  O 0 1 N N N 9.830  -12.064 36.805 4.092  0.081  -0.007 O32  3HT 14 
3HT C18  C18  C 0 1 N N N 8.894  -11.391 37.542 2.750  0.227  -0.035 C18  3HT 15 
3HT C14  C14  C 0 1 Y N N 6.812  -11.569 38.855 2.206  -2.201 0.124  C14  3HT 16 
3HT C16  C16  C 0 1 Y N N 6.981  -12.626 36.669 0.403  -0.592 -0.010 C16  3HT 17 
3HT C12  C12  C 0 1 Y N N 4.952  -12.807 37.967 -0.063 -2.959 0.146  C12  3HT 18 
3HT N11  N11  N 0 1 Y N N 3.734  -13.388 37.859 -1.167 -3.748 0.185  N11  3HT 19 
3HT N9   N9   N 0 1 Y N N 4.858  -13.862 36.083 -1.894 -1.693 0.043  N9   3HT 20 
3HT C3   C3   C 0 1 Y N N 5.184  -15.204 32.089 -4.517 1.541  -0.196 C3   3HT 21 
3HT O2   O2   O 0 1 N N N 5.210  -15.581 30.764 -5.373 2.595  -0.272 O2   3HT 22 
3HT C1   C1   C 0 1 N N N 5.944  -16.715 30.297 -5.149 3.679  0.631  C1   3HT 23 
3HT H4   H4   H 0 1 N N N 3.412  -14.020 31.817 -5.479 0.448  -1.767 H4   3HT 24 
3HT H5   H5   H 0 1 N N N 3.341  -13.293 34.141 -3.930 -1.459 -1.629 H5   3HT 25 
3HT H7   H7   H 0 1 N N N 6.826  -15.506 35.070 -1.820 0.486  1.540  H7   3HT 26 
3HT H8   H8   H 0 1 N N N 6.938  -16.266 32.733 -3.369 2.392  1.401  H8   3HT 27 
3HT H10  H10  H 0 1 N N N 2.824  -14.550 36.270 -3.250 -3.384 0.141  H10  3HT 28 
3HT H13  H13  H 0 1 N N N 4.939  -11.801 39.877 1.660  -4.245 0.257  H13  3HT 29 
3HT HN20 HN20 H 0 0 N N N 11.467 -9.541  38.003 3.770  3.168  -0.235 HN20 3HT 30 
3HT H14  H14  H 0 1 N N N 7.270  -10.985 39.640 3.265  -2.413 0.153  H14  3HT 31 
3HT H16  H16  H 0 1 N N N 7.559  -12.848 35.784 0.062  0.430  -0.084 H16  3HT 32 
3HT H1   H1   H 0 1 N N N 6.133  -16.611 29.218 -5.901 4.451  0.465  H1   3HT 33 
3HT H1A  H1A  H 0 1 N N N 6.903  -16.777 30.832 -5.220 3.318  1.657  H1A  3HT 34 
3HT H1B  H1B  H 0 1 N N N 5.361  -17.630 30.481 -4.157 4.096  0.460  H1B  3HT 35 
# 
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 
3HT C3  C4   DOUB Y N 1  
3HT C4  C5   SING N N 2  
3HT C4  H4   SING Y N 3  
3HT C5  C6   DOUB N N 4  
3HT C5  H5   SING N N 5  
3HT C7  C6   SING Y N 6  
3HT C6  N9   SING N N 7  
3HT C8  C7   DOUB Y N 8  
3HT C7  H7   SING N N 9  
3HT C3  C8   SING Y N 10 
3HT C8  H8   SING N N 11 
3HT N9  C10  SING N N 12 
3HT C10 N11  DOUB Y N 13 
3HT C10 H10  SING Y N 14 
3HT C12 C13  SING N N 15 
3HT C14 C13  DOUB N N 16 
3HT C13 H13  SING N N 17 
3HT C16 C15  DOUB N N 18 
3HT C18 C15  SING N N 19 
3HT C15 C14  SING N N 20 
3HT N9  C17  SING N N 21 
3HT C16 C17  SING N N 22 
3HT C17 C12  DOUB Y N 23 
3HT S22 C21  DOUB N N 24 
3HT O32 C21  SING Y N 25 
3HT C21 N20  SING Y N 26 
3HT N20 N19  SING N N 27 
3HT N20 HN20 SING Y N 28 
3HT C18 N19  DOUB Y N 29 
3HT O32 C18  SING Y N 30 
3HT C14 H14  SING Y N 31 
3HT C16 H16  SING Y N 32 
3HT N11 C12  SING Y N 33 
3HT O2  C3   SING N N 34 
3HT C1  O2   SING N N 35 
3HT C1  H1   SING N N 36 
3HT C1  H1A  SING N N 37 
3HT C1  H1B  SING N N 38 
# 
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 
3HT SMILES           ACDLabs              10.04 S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4                                                                                 
3HT InChI            InChI                1.02b InChI=1/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)/f/h19H 
3HT InChIKey         InChI                1.02b QBVJMUOTMRYUKR-LILDFLRNCG                                                                                               
3HT SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4                                                                                 
3HT SMILES           CACTVS               3.341 COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4                                                                                 
3HT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4                                                                                 
3HT SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4                                                                                 
# 
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 
3HT "SYSTEMATIC NAME" ACDLabs              10.04 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione 
3HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione      
# 
