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 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 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 Y N 2 3HT C4 H4 SING N N 3 3HT C5 C6 DOUB Y N 4 3HT C5 H5 SING N N 5 3HT C7 C6 SING Y N 6 3HT C6 N9 SING Y 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 Y N 12 3HT C10 N11 DOUB Y N 13 3HT C10 H10 SING N N 14 3HT C12 C13 SING Y N 15 3HT C14 C13 DOUB Y N 16 3HT C13 H13 SING N N 17 3HT C16 C15 DOUB Y N 18 3HT C18 C15 SING N N 19 3HT C15 C14 SING Y N 20 3HT N9 C17 SING Y N 21 3HT C16 C17 SING Y N 22 3HT C17 C12 DOUB Y N 23 3HT S22 C21 DOUB N N 24 3HT O32 C21 SING N N 25 3HT C21 N20 SING N N 26 3HT N20 N19 SING N N 27 3HT N20 HN20 SING N N 28 3HT C18 N19 DOUB N N 29 3HT O32 C18 SING N N 30 3HT C14 H14 SING N N 31 3HT C16 H16 SING N 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 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" 3HT InChI InChI 1.03 "InChI=1S/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)" 3HT InChIKey InChI 1.03 QBVJMUOTMRYUKR-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3HT "Create component" 2008-11-19 RCSB 3HT "Modify aromatic_flag" 2011-06-04 RCSB 3HT "Modify descriptor" 2011-06-04 RCSB #