data_MVT # _chem_comp.id MVT _chem_comp.name "3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F3 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-02-28 _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 441.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVT _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 6T8P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MVT C1 C1 C 0 1 Y N N -16.363 27.027 10.516 1.007 0.347 0.557 C1 MVT 1 MVT C3 C2 C 0 1 Y N N -14.318 27.329 11.809 -1.247 1.359 0.497 C3 MVT 2 MVT O9 O1 O 0 1 N N N -13.324 25.017 13.561 -3.122 1.783 -1.740 O9 MVT 3 MVT C11 C3 C 0 1 Y N N -11.477 24.175 11.408 -5.176 -0.242 0.732 C11 MVT 4 MVT C12 C4 C 0 1 Y N N -10.767 23.801 10.281 -5.573 -1.554 0.926 C12 MVT 5 MVT C15 C5 C 0 1 Y N N -10.855 26.492 10.998 -3.588 -0.962 -0.909 C15 MVT 6 MVT C18 C6 C 0 1 N N N -17.577 26.620 9.758 2.419 -0.137 0.765 C18 MVT 7 MVT C19 C7 C 0 1 N N R -18.689 25.972 10.593 3.371 0.679 -0.111 C19 MVT 8 MVT C21 C8 C 0 1 Y N N -19.306 27.026 11.490 4.795 0.294 0.200 C21 MVT 9 MVT C23 C9 C 0 1 Y N N -20.549 29.091 11.772 6.452 -1.395 0.576 C23 MVT 10 MVT C24 C10 C 0 1 Y N N -20.515 28.913 13.159 7.408 -0.412 0.771 C24 MVT 11 MVT C30 C11 C 0 1 N N N -21.064 24.953 10.414 4.034 1.208 -2.461 C30 MVT 12 MVT S2 S1 S 0 1 Y N N -15.355 25.942 11.476 0.170 1.558 1.530 S2 MVT 13 MVT N4 N1 N 0 1 Y N N -14.807 28.366 11.198 -0.956 0.465 -0.405 N4 MVT 14 MVT N5 N2 N 0 1 Y N N -15.865 28.219 10.526 0.195 -0.048 -0.369 N5 MVT 15 MVT N6 N3 N 0 1 N N N -13.152 27.350 12.535 -2.453 2.032 0.622 N6 MVT 16 MVT S7 S2 S 0 1 N N N -12.397 26.033 13.174 -3.688 1.724 -0.438 S7 MVT 17 MVT O8 O2 O 0 1 N N N -11.426 26.502 14.104 -4.780 2.535 -0.028 O8 MVT 18 MVT C10 C12 C 0 1 Y N N -11.520 25.526 11.761 -4.186 0.053 -0.187 C10 MVT 19 MVT C13 C13 C 0 1 Y N N -10.118 24.760 9.535 -4.978 -2.571 0.199 C13 MVT 20 MVT C14 C14 C 0 1 Y N N -10.148 26.093 9.879 -3.987 -2.274 -0.721 C14 MVT 21 MVT F16 F1 F 0 1 N N N -9.499 26.972 9.106 -3.406 -3.266 -1.431 F16 MVT 22 MVT F17 F2 F 0 1 N N N -10.676 22.526 9.875 -6.540 -1.842 1.824 F17 MVT 23 MVT C22 C15 C 0 1 Y N N -19.953 28.141 10.952 5.144 -1.040 0.291 C22 MVT 24 MVT C25 C16 C 0 1 Y N N -19.880 27.793 13.703 7.057 0.922 0.675 C25 MVT 25 MVT C26 C17 C 0 1 Y N N -19.288 26.853 12.862 5.751 1.274 0.390 C26 MVT 26 MVT F27 F3 F 0 1 N N N -21.148 30.161 11.200 6.794 -2.698 0.670 F27 MVT 27 MVT C28 C18 C 0 1 N N N -19.776 25.358 9.664 3.077 0.397 -1.585 C28 MVT 28 MVT C29 C19 C 0 1 N N N -19.257 24.088 8.982 3.268 -1.095 -1.867 C29 MVT 29 MVT H1 H1 H 0 1 N N N -11.989 23.435 12.005 -5.643 0.553 1.296 H1 MVT 30 MVT H2 H2 H 0 1 N N N -10.893 27.534 11.279 -2.815 -0.731 -1.626 H2 MVT 31 MVT H3 H3 H 0 1 N N N -17.993 27.517 9.277 2.694 -0.015 1.813 H3 MVT 32 MVT H4 H4 H 0 1 N N N -17.269 25.900 8.986 2.486 -1.190 0.492 H4 MVT 33 MVT H5 H5 H 0 1 N N N -18.257 25.172 11.212 3.230 1.741 0.091 H5 MVT 34 MVT H6 H6 H 0 1 N N N -20.979 29.640 13.809 8.428 -0.687 0.995 H6 MVT 35 MVT H7 H7 H 0 1 N N N -21.483 25.832 10.926 5.055 0.859 -2.304 H7 MVT 36 MVT H8 H8 H 0 1 N N N -21.799 24.562 9.695 3.764 1.081 -3.509 H8 MVT 37 MVT H9 H9 H 0 1 N N N -20.827 24.176 11.155 3.966 2.263 -2.193 H9 MVT 38 MVT H10 H10 H 0 1 N N N -12.475 27.777 11.935 -2.573 2.684 1.331 H10 MVT 39 MVT H11 H11 H 0 1 N N N -9.570 24.458 8.655 -5.290 -3.594 0.347 H11 MVT 40 MVT H12 H12 H 0 1 N N N -19.991 28.267 9.880 4.398 -1.806 0.139 H12 MVT 41 MVT H13 H13 H 0 1 N N N -19.848 27.656 14.774 7.802 1.688 0.827 H13 MVT 42 MVT H14 H14 H 0 1 N N N -18.811 25.982 13.285 5.477 2.316 0.315 H14 MVT 43 MVT H15 H15 H 0 1 N N N -20.035 26.097 8.891 2.049 0.681 -1.811 H15 MVT 44 MVT H16 H16 H 0 1 N N N -18.334 24.319 8.429 4.317 -1.359 -1.728 H16 MVT 45 MVT H17 H17 H 0 1 N N N -19.046 23.323 9.744 2.653 -1.676 -1.180 H17 MVT 46 MVT H18 H18 H 0 1 N N N -20.018 23.710 8.284 2.972 -1.312 -2.893 H18 MVT 47 # # 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 MVT C29 C28 SING N N 1 MVT F16 C14 SING N N 2 MVT C13 C14 DOUB Y N 3 MVT C13 C12 SING Y N 4 MVT C28 C30 SING N N 5 MVT C28 C19 SING N N 6 MVT C18 C1 SING N N 7 MVT C18 C19 SING N N 8 MVT F17 C12 SING N N 9 MVT C14 C15 SING Y N 10 MVT C12 C11 DOUB Y N 11 MVT C1 N5 DOUB Y N 12 MVT C1 S2 SING Y N 13 MVT N5 N4 SING Y N 14 MVT C19 C21 SING N N 15 MVT C22 C21 DOUB Y N 16 MVT C22 C23 SING Y N 17 MVT C15 C10 DOUB Y N 18 MVT N4 C3 DOUB Y N 19 MVT F27 C23 SING N N 20 MVT C11 C10 SING Y N 21 MVT S2 C3 SING Y N 22 MVT C21 C26 SING Y N 23 MVT C10 S7 SING N N 24 MVT C23 C24 DOUB Y N 25 MVT C3 N6 SING N N 26 MVT N6 S7 SING N N 27 MVT C26 C25 DOUB Y N 28 MVT C24 C25 SING Y N 29 MVT S7 O9 DOUB N N 30 MVT S7 O8 DOUB N N 31 MVT C11 H1 SING N N 32 MVT C15 H2 SING N N 33 MVT C18 H3 SING N N 34 MVT C18 H4 SING N N 35 MVT C19 H5 SING N N 36 MVT C24 H6 SING N N 37 MVT C30 H7 SING N N 38 MVT C30 H8 SING N N 39 MVT C30 H9 SING N N 40 MVT N6 H10 SING N N 41 MVT C13 H11 SING N N 42 MVT C22 H12 SING N N 43 MVT C25 H13 SING N N 44 MVT C26 H14 SING N N 45 MVT C28 H15 SING N N 46 MVT C29 H16 SING N N 47 MVT C29 H17 SING N N 48 MVT C29 H18 SING N N 49 # # 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 MVT InChI InChI 1.03 "InChI=1S/C19H18F3N3O2S2/c1-11(2)17(12-4-3-5-13(20)6-12)10-18-23-24-19(28-18)25-29(26,27)16-8-14(21)7-15(22)9-16/h3-9,11,17H,10H2,1-2H3,(H,24,25)/t17-/m1/s1" MVT InChIKey InChI 1.03 KRNZQAQFIHQJIO-QGZVFWFLSA-N MVT SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3" MVT SMILES CACTVS 3.385 "CC(C)[CH](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3" MVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F" MVT SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F" # _pdbx_chem_comp_identifier.comp_id MVT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVT "Create component" 2019-10-25 PDBE MVT "Initial release" 2020-03-04 RCSB ##