data_5T9 # _chem_comp.id 5T9 _chem_comp.name "(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 Cl2 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-27 _chem_comp.pdbx_modified_date 2016-02-19 _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 582.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T9 _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 5F02 _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 5T9 N1 N1 N 0 1 N N N 8.508 36.560 19.248 1.382 0.738 -1.219 N1 5T9 1 5T9 C2 C1 C 0 1 N N N 9.361 35.612 18.559 0.019 1.157 -0.846 C2 5T9 2 5T9 C3 C2 C 0 1 N N R 9.482 34.392 19.513 0.192 1.936 0.481 C3 5T9 3 5T9 C4 C3 C 0 1 N N N 9.280 34.989 20.886 1.534 2.675 0.235 C4 5T9 4 5T9 C5 C4 C 0 1 N N S 8.240 36.089 20.594 2.345 1.654 -0.589 C5 5T9 5 5T9 C6 C5 C 0 1 N N N 8.363 37.170 21.683 3.269 0.882 0.317 C6 5T9 6 5T9 S7 S1 S 0 1 N N N 8.337 33.125 19.196 -1.162 3.113 0.724 S7 5T9 7 5T9 N8 N2 N 0 1 N N N 7.282 37.229 22.500 4.442 1.423 0.702 N8 5T9 8 5T9 O9 O1 O 0 1 N N N 9.368 37.877 21.849 2.958 -0.226 0.699 O9 5T9 9 5T9 C10 C6 C 0 1 N N N 7.227 38.068 23.639 5.341 0.672 1.583 C10 5T9 10 5T9 C11 C7 C 0 1 N N N 7.708 37.412 24.861 5.353 -0.821 1.378 C11 5T9 11 5T9 N12 N3 N 0 1 N N N 7.649 37.928 26.053 5.036 -1.314 0.241 N12 5T9 12 5T9 C13 C8 C 0 1 N N N 7.443 39.571 23.463 6.656 1.342 1.986 C13 5T9 13 5T9 C14 C9 C 0 1 N N N 6.077 39.063 23.779 5.528 1.192 3.009 C14 5T9 14 5T9 O15 O2 O 0 1 N N N 8.645 32.072 20.089 -2.403 4.192 0.946 O15 5T9 15 5T9 O16 O3 O 0 1 N N N 7.045 33.716 19.258 -0.867 3.762 -0.776 O16 5T9 16 5T9 C17 C10 C 0 1 Y N N 8.639 32.652 17.589 -2.325 1.738 0.902 C17 5T9 17 5T9 C18 C11 C 0 1 Y N N 9.757 31.957 17.130 -3.467 1.694 0.121 C18 5T9 18 5T9 C19 C12 C 0 1 Y N N 9.956 31.560 15.805 -4.357 0.644 0.256 C19 5T9 19 5T9 C20 C13 C 0 1 Y N N 8.994 31.907 14.856 -4.104 -0.365 1.173 C20 5T9 20 5T9 C21 C14 C 0 1 Y N N 7.848 32.612 15.258 -2.958 -0.317 1.955 C21 5T9 21 5T9 C22 C15 C 0 1 Y N N 7.689 32.972 16.592 -2.069 0.731 1.813 C22 5T9 22 5T9 CL2 CL1 CL 0 0 N N N 10.930 31.508 18.258 -3.783 2.957 -1.026 CL23 5T9 23 5T9 O24 O4 O 0 1 N N N 9.271 31.488 13.585 -4.977 -1.397 1.308 O24 5T9 24 5T9 C25 C16 C 0 1 N N N 8.236 31.713 12.625 -4.652 -2.400 2.272 C25 5T9 25 5T9 C26 C17 C 0 1 N N N 7.891 37.674 18.738 1.695 -0.313 -2.002 C26 5T9 26 5T9 C27 C18 C 0 1 N N N 8.178 38.099 17.323 0.609 -1.235 -2.494 C27 5T9 27 5T9 O28 O5 O 0 1 N N N 7.159 38.358 19.465 2.850 -0.517 -2.311 O28 5T9 28 5T9 C29 C19 C 0 1 N N N 7.791 37.101 16.168 -0.524 -0.513 -3.246 C29 5T9 29 5T9 N30 N4 N 0 1 N N N 6.822 38.085 15.612 0.270 -0.753 -4.471 N30 5T9 30 5T9 C31 C20 C 0 1 N N N 7.030 39.009 16.744 0.934 -1.914 -3.837 C31 5T9 31 5T9 C32 C21 C 0 1 Y N N 9.529 38.703 17.299 0.122 -2.188 -1.433 C32 5T9 32 5T9 N33 N5 N 0 1 Y N N 9.801 39.907 17.865 -1.144 -2.160 -1.064 N33 5T9 33 5T9 C34 C22 C 0 1 Y N N 11.063 40.388 17.762 -1.615 -2.974 -0.140 C34 5T9 34 5T9 C35 C23 C 0 1 Y N N 12.103 39.693 17.113 -0.789 -3.895 0.479 C35 5T9 35 5T9 C36 C24 C 0 1 Y N N 11.798 38.470 16.538 0.549 -3.953 0.117 C36 5T9 36 5T9 C37 C25 C 0 1 Y N N 10.511 37.969 16.625 1.006 -3.084 -0.862 C37 5T9 37 5T9 CL3 CL2 CL 0 0 N N N 13.688 40.297 17.009 -1.418 -4.962 1.695 CL38 5T9 38 5T9 H39 H1 H 0 1 N N N 8.907 35.310 17.604 -0.403 1.805 -1.615 H39 5T9 39 5T9 H40 H2 H 0 1 N N N 10.351 36.052 18.371 -0.618 0.285 -0.694 H40 5T9 40 5T9 H41 H3 H 0 1 N N N 10.489 33.957 19.431 0.271 1.254 1.327 H41 5T9 41 5T9 H42 H4 H 0 1 N N N 8.889 34.244 21.594 1.372 3.590 -0.335 H42 5T9 42 5T9 H43 H5 H 0 1 N N N 10.215 35.414 21.280 2.033 2.892 1.180 H43 5T9 43 5T9 H44 H6 H 0 1 N N N 7.234 35.647 20.645 2.921 2.171 -1.357 H44 5T9 44 5T9 H45 H7 H 0 1 N N N 6.490 36.656 22.289 4.691 2.309 0.396 H45 5T9 45 5T9 H1 H8 H 0 1 N N N 8.143 36.428 24.763 5.630 -1.474 2.192 H1 5T9 46 5T9 H2 H9 H 0 1 N N N 8.031 37.316 26.745 5.044 -2.275 0.110 H2 5T9 47 5T9 H46 H10 H 0 1 N N N 8.006 40.136 24.220 7.531 0.702 2.104 H46 5T9 48 5T9 H47 H11 H 0 1 N N N 7.658 39.981 22.465 6.853 2.340 1.596 H47 5T9 49 5T9 H48 H12 H 0 1 N N N 5.288 39.100 23.013 4.982 2.092 3.293 H48 5T9 50 5T9 H49 H13 H 0 1 N N N 5.637 39.255 24.768 5.661 0.454 3.800 H49 5T9 51 5T9 H3 H14 H 0 1 N N N 8.040 31.352 19.951 -2.660 4.311 1.871 H3 5T9 52 5T9 H4 H15 H 0 1 N N N 6.385 33.054 19.089 -0.052 3.444 -1.188 H4 5T9 53 5T9 H50 H16 H 0 1 N N N 10.834 30.998 15.522 -5.248 0.609 -0.353 H50 5T9 54 5T9 H51 H17 H 0 1 N N N 7.092 32.874 14.533 -2.759 -1.102 2.670 H51 5T9 55 5T9 H52 H18 H 0 1 N N N 6.803 33.519 16.878 -1.175 0.765 2.418 H52 5T9 56 5T9 H5 H19 H 0 1 N N N 8.560 31.341 11.642 -5.429 -3.164 2.278 H5 5T9 57 5T9 H6 H20 H 0 1 N N N 7.325 31.181 12.936 -3.696 -2.856 2.014 H6 5T9 58 5T9 H7 H21 H 0 1 N N N 8.026 32.791 12.558 -4.582 -1.945 3.260 H7 5T9 59 5T9 H56 H22 H 0 1 N N N 8.622 36.862 15.489 -1.474 -1.047 -3.226 H56 5T9 60 5T9 H57 H23 H 0 1 N N N 7.326 36.169 16.522 -0.621 0.541 -2.985 H57 5T9 61 5T9 H58 H24 H 0 1 N N N 7.098 38.464 14.729 -0.322 -1.047 -5.234 H58 5T9 62 5T9 H59 H26 H 0 1 N N N 6.158 39.100 17.408 2.001 -1.979 -4.049 H59 5T9 63 5T9 H60 H27 H 0 1 N N N 7.368 40.012 16.442 0.410 -2.857 -3.991 H60 5T9 64 5T9 H61 H28 H 0 1 N N N 11.283 41.351 18.199 -2.658 -2.922 0.136 H61 5T9 65 5T9 H62 H29 H 0 1 N N N 12.563 37.909 16.023 1.218 -4.661 0.583 H62 5T9 66 5T9 H63 H30 H 0 1 N N N 10.266 37.018 16.176 2.040 -3.105 -1.173 H63 5T9 67 # 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 5T9 N1 C2 SING N N 1 5T9 N1 C5 SING N N 2 5T9 N1 C26 SING N N 3 5T9 C2 C3 SING N N 4 5T9 C3 C4 SING N N 5 5T9 C3 S7 SING N N 6 5T9 C4 C5 SING N N 7 5T9 C5 C6 SING N N 8 5T9 C6 N8 SING N N 9 5T9 C6 O9 DOUB N N 10 5T9 S7 O15 SING N N 11 5T9 S7 O16 SING N N 12 5T9 S7 C17 SING N N 13 5T9 N8 C10 SING N N 14 5T9 C10 C11 SING N N 15 5T9 C10 C13 SING N N 16 5T9 C10 C14 SING N N 17 5T9 C11 N12 DOUB N N 18 5T9 C13 C14 SING N N 19 5T9 C17 C18 DOUB Y N 20 5T9 C17 C22 SING Y N 21 5T9 C18 C19 SING Y N 22 5T9 C18 CL2 SING N N 23 5T9 C19 C20 DOUB Y N 24 5T9 C20 C21 SING Y N 25 5T9 C20 O24 SING N N 26 5T9 C21 C22 DOUB Y N 27 5T9 O24 C25 SING N N 28 5T9 C26 C27 SING N N 29 5T9 C26 O28 DOUB N N 30 5T9 C27 C29 SING N N 31 5T9 C27 C31 SING N N 32 5T9 C27 C32 SING N N 33 5T9 C29 N30 SING N N 34 5T9 N30 C31 SING N N 35 5T9 C32 N33 DOUB Y N 36 5T9 C32 C37 SING Y N 37 5T9 N33 C34 SING Y N 38 5T9 C34 C35 DOUB Y N 39 5T9 C35 C36 SING Y N 40 5T9 C35 CL3 SING N N 41 5T9 C36 C37 DOUB Y N 42 5T9 C2 H39 SING N N 43 5T9 C2 H40 SING N N 44 5T9 C3 H41 SING N N 45 5T9 C4 H42 SING N N 46 5T9 C4 H43 SING N N 47 5T9 C5 H44 SING N N 48 5T9 N8 H45 SING N N 49 5T9 C11 H1 SING N N 50 5T9 N12 H2 SING N N 51 5T9 C13 H46 SING N N 52 5T9 C13 H47 SING N N 53 5T9 C14 H48 SING N N 54 5T9 C14 H49 SING N N 55 5T9 O15 H3 SING N N 56 5T9 O16 H4 SING N N 57 5T9 C19 H50 SING N N 58 5T9 C21 H51 SING N N 59 5T9 C22 H52 SING N N 60 5T9 C25 H5 SING N N 61 5T9 C25 H6 SING N N 62 5T9 C25 H7 SING N N 63 5T9 C29 H56 SING N N 64 5T9 C29 H57 SING N N 65 5T9 N30 H58 SING N N 66 5T9 C31 H59 SING N N 67 5T9 C31 H60 SING N N 68 5T9 C34 H61 SING N N 69 5T9 C36 H62 SING N N 70 5T9 C37 H63 SING N N 71 # 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 5T9 InChI InChI 1.03 "InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1" 5T9 InChIKey InChI 1.03 FIOCGZWDGDSHLA-LPHCSBGTSA-N 5T9 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N" 5T9 SMILES CACTVS 3.385 "COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N" 5T9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C\C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CNC3)c4ccc(cn4)Cl)S(c5ccc(cc5Cl)OC)(O)O" 5T9 SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc(c(c1)Cl)S(C2CC(N(C2)C(=O)C3(CNC3)c4ccc(cn4)Cl)C(=O)NC5(CC5)C=N)(O)O" # 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 5T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-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 5T9 "Create component" 2015-11-27 EBI 5T9 "Initial release" 2016-02-24 RCSB #