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 #