data_Y9B # _chem_comp.id Y9B _chem_comp.name "4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H7 F4 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-16 _chem_comp.pdbx_modified_date 2017-03-03 _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 369.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y9B _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 5MVC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Y9B C01 C1 C 0 1 Y N N -3.766 37.564 -3.503 3.848 -0.026 -0.065 C01 Y9B 1 Y9B C02 C2 C 0 1 N N N -4.800 36.661 -2.875 2.391 -0.139 -0.265 C02 Y9B 2 Y9B N03 N1 N 0 1 N N N -5.239 35.609 -3.731 1.553 0.036 0.776 N03 Y9B 3 Y9B O05 O1 O 0 1 N N N -5.168 36.789 -1.751 1.947 -0.390 -1.368 O05 Y9B 4 Y9B C06 C3 C 0 1 Y N N -3.350 37.532 -4.909 4.764 -0.197 -1.103 C06 Y9B 5 Y9B O07 O2 O 0 1 N N N -3.834 36.700 -5.865 4.409 -0.480 -2.383 O07 Y9B 6 Y9B N08 N2 N 0 1 Y N N -2.397 38.427 -5.201 6.004 -0.054 -0.707 N08 Y9B 7 Y9B S09 S1 S 0 1 Y N N -2.070 39.188 -3.813 5.936 0.288 0.951 S09 Y9B 8 Y9B N10 N3 N 0 1 Y N N -3.079 38.464 -2.811 4.382 0.248 1.101 N10 Y9B 9 Y9B C11 C4 C 0 1 Y N N -7.998 32.749 -2.405 -2.576 0.025 0.156 C11 Y9B 10 Y9B C12 C5 C 0 1 Y N N -6.832 32.973 -1.695 -1.913 -1.163 0.469 C12 Y9B 11 Y9B F13 F1 F 0 1 N N N -6.530 32.293 -0.581 -2.606 -2.318 0.571 F13 Y9B 12 Y9B C14 C6 C 0 1 Y N N -5.923 33.899 -2.147 -0.546 -1.156 0.673 C14 Y9B 13 Y9B F15 F2 F 0 1 N N N -4.789 34.107 -1.471 0.097 -2.306 0.975 F15 Y9B 14 Y9B C16 C7 C 0 1 Y N N -6.186 34.644 -3.276 0.169 0.032 0.568 C16 Y9B 15 Y9B C17 C8 C 0 1 Y N N -7.328 34.441 -3.969 -0.490 1.217 0.257 C17 Y9B 16 Y9B F18 F3 F 0 1 N N N -7.564 35.200 -5.054 0.207 2.370 0.155 F18 Y9B 17 Y9B C19 C9 C 0 1 Y N N -8.236 33.504 -3.537 -1.857 1.216 0.052 C19 Y9B 18 Y9B F20 F4 F 0 1 N N N -9.372 33.343 -4.246 -2.496 2.367 -0.251 F20 Y9B 19 Y9B C21 C10 C 0 1 Y N N -11.064 30.143 -0.931 -6.778 0.011 -0.492 C21 Y9B 20 Y9B C23 C11 C 0 1 Y N N -10.547 31.137 -0.136 -6.250 0.699 0.586 C23 Y9B 21 Y9B C25 C12 C 0 1 Y N N -9.560 31.958 -0.645 -4.886 0.706 0.801 C25 Y9B 22 Y9B C27 C13 C 0 1 Y N N -9.062 31.765 -1.926 -4.042 0.020 -0.069 C27 Y9B 23 Y9B C28 C14 C 0 1 Y N N -9.582 30.761 -2.726 -4.580 -0.672 -1.153 C28 Y9B 24 Y9B C30 C15 C 0 1 Y N N -10.574 29.959 -2.228 -5.945 -0.673 -1.359 C30 Y9B 25 Y9B H1 H1 H 0 1 N N N -4.879 35.547 -4.662 1.909 0.165 1.669 H1 Y9B 26 Y9B H2 H2 H 0 1 N N N -3.396 36.875 -6.690 4.264 0.302 -2.933 H2 Y9B 27 Y9B H5 H5 H 0 1 N N N -11.849 29.504 -0.554 -7.846 0.004 -0.654 H5 Y9B 28 Y9B H6 H6 H 0 1 N N N -10.907 31.274 0.873 -6.905 1.231 1.259 H6 Y9B 29 Y9B H7 H7 H 0 1 N N N -9.170 32.762 -0.038 -4.475 1.244 1.642 H7 Y9B 30 Y9B H8 H8 H 0 1 N N N -9.210 30.613 -3.729 -3.931 -1.206 -1.831 H8 Y9B 31 Y9B H9 H9 H 0 1 N N N -10.984 29.173 -2.845 -6.363 -1.209 -2.198 H9 Y9B 32 # 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 Y9B C01 C02 SING N N 1 Y9B C01 C06 SING Y N 2 Y9B C01 N10 DOUB Y N 3 Y9B C02 N03 SING N N 4 Y9B C02 O05 DOUB N N 5 Y9B N03 C16 SING N N 6 Y9B C06 O07 SING N N 7 Y9B C06 N08 DOUB Y N 8 Y9B N08 S09 SING Y N 9 Y9B S09 N10 SING Y N 10 Y9B C11 C12 DOUB Y N 11 Y9B C11 C19 SING Y N 12 Y9B C11 C27 SING N N 13 Y9B C12 F13 SING N N 14 Y9B C12 C14 SING Y N 15 Y9B C14 F15 SING N N 16 Y9B C14 C16 DOUB Y N 17 Y9B C16 C17 SING Y N 18 Y9B C17 F18 SING N N 19 Y9B C17 C19 DOUB Y N 20 Y9B C19 F20 SING N N 21 Y9B C21 C23 DOUB Y N 22 Y9B C21 C30 SING Y N 23 Y9B C23 C25 SING Y N 24 Y9B C25 C27 DOUB Y N 25 Y9B C27 C28 SING Y N 26 Y9B C28 C30 DOUB Y N 27 Y9B N03 H1 SING N N 28 Y9B O07 H2 SING N N 29 Y9B C21 H5 SING N N 30 Y9B C23 H6 SING N N 31 Y9B C25 H7 SING N N 32 Y9B C28 H8 SING N N 33 Y9B C30 H9 SING N N 34 # 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 Y9B InChI InChI 1.03 "InChI=1S/C15H7F4N3O2S/c16-8-7(6-4-2-1-3-5-6)9(17)11(19)12(10(8)18)20-14(23)13-15(24)22-25-21-13/h1-5H,(H,20,23)(H,22,24)" Y9B InChIKey InChI 1.03 UCKLLJALHASQDA-UHFFFAOYSA-N Y9B SMILES_CANONICAL CACTVS 3.385 "Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3" Y9B SMILES CACTVS 3.385 "Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3" Y9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c(nsn3)O)F)F" Y9B SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c(nsn3)O)F)F" # 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 Y9B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y9B "Create component" 2017-01-16 EBI Y9B "Initial release" 2017-03-08 RCSB #