data_5GR # _chem_comp.id 5GR _chem_comp.name "N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N7 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2016-01-15 _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 557.690 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GR _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 5DY5 _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 5GR C1 C1 C 0 1 N N N 2.309 2.526 24.162 5.816 0.361 -0.381 C1 5GR 1 5GR C2 C2 C 0 1 Y N N 1.915 -0.170 24.732 8.292 1.240 0.382 C2 5GR 2 5GR C6 C3 C 0 1 Y N N 1.566 -2.247 25.591 10.277 2.305 0.854 C6 5GR 3 5GR C9 C4 C 0 1 Y N N 7.643 0.651 22.452 1.831 -3.603 -0.663 C9 5GR 4 5GR C12 C5 C 0 1 Y N N 8.440 0.804 19.121 -1.476 -3.663 -0.449 C12 5GR 5 5GR C15 C6 C 0 1 Y N N 8.141 -0.758 16.815 -3.245 -3.296 1.649 C15 5GR 6 5GR C18 C7 C 0 1 Y N N 5.466 0.201 14.798 -5.893 -0.042 1.466 C18 5GR 7 5GR C21 C8 C 0 1 Y N N 6.861 3.809 12.466 -8.670 2.802 -0.520 C21 5GR 8 5GR C27 C9 C 0 1 Y N N 7.174 0.566 18.587 -2.362 -2.603 -0.475 C27 5GR 9 5GR O O1 O 0 1 N N N 3.750 3.588 22.568 5.047 -1.820 0.091 O 5GR 10 5GR C C10 C 0 1 N N N 3.593 2.673 23.371 4.796 -0.748 -0.418 C 5GR 11 5GR S S1 S 0 1 N N N 1.116 1.164 23.923 7.299 -0.211 0.484 S 5GR 12 5GR N1 N1 N 0 1 Y N N 1.086 -1.216 24.873 9.504 1.234 0.918 N1 5GR 13 5GR C7 C11 C 0 1 N N N 0.642 -3.406 25.810 11.655 2.290 1.466 C7 5GR 14 5GR C5 C12 C 0 1 Y N N 2.847 -2.221 26.118 9.806 3.443 0.217 C5 5GR 15 5GR C3 C13 C 0 1 Y N N 3.629 -1.100 25.902 8.533 3.415 -0.332 C3 5GR 16 5GR C4 C14 C 0 1 N N N 5.048 -1.019 26.378 7.979 4.628 -1.034 C4 5GR 17 5GR N N2 N 0 1 Y N N 3.162 -0.044 25.214 7.811 2.311 -0.234 N 5GR 18 5GR N2 N3 N 0 1 N N N 4.564 1.761 23.675 3.605 -0.549 -1.016 N2 5GR 19 5GR C8 C15 C 0 1 Y N N 5.722 1.570 22.946 2.664 -1.572 -1.050 C8 5GR 20 5GR S1 S2 S 0 1 Y N N 6.154 2.451 21.521 1.115 -1.454 -1.763 S1 5GR 21 5GR C10 C16 C 0 1 Y N N 7.608 1.521 21.421 0.766 -3.119 -1.305 C10 5GR 22 5GR N3 N4 N 0 1 Y N N 6.583 0.667 23.322 2.832 -2.751 -0.539 N3 5GR 23 5GR C11 C17 C 0 1 N N N 8.611 1.711 20.321 -0.511 -3.866 -1.589 C11 5GR 24 5GR C16 C18 C 0 1 Y N N 7.031 -0.212 17.447 -3.249 -2.416 0.575 C16 5GR 25 5GR C14 C19 C 0 1 Y N N 9.396 -0.534 17.356 -2.353 -4.350 1.672 C14 5GR 26 5GR C13 C20 C 0 1 Y N N 9.543 0.235 18.499 -1.470 -4.534 0.625 C13 5GR 27 5GR O1 O2 O 0 1 N N N 5.708 -0.265 17.083 -4.121 -1.375 0.552 O1 5GR 28 5GR C17 C21 C 0 1 N N N 5.295 -0.842 15.846 -5.006 -1.245 1.666 C17 5GR 29 5GR N6 N5 N 0 1 Y N N 4.462 1.056 14.465 -6.844 0.398 2.297 N6 5GR 30 5GR N5 N6 N 0 1 Y N N 4.898 1.897 13.556 -7.387 1.448 1.789 N5 5GR 31 5GR N4 N7 N 0 1 Y N N 6.176 1.574 13.305 -6.841 1.727 0.658 N4 5GR 32 5GR C19 C22 C 0 1 Y N N 6.561 0.532 14.058 -5.878 0.808 0.413 C19 5GR 33 5GR C20 C23 C 0 1 N N N 6.942 2.311 12.290 -7.196 2.851 -0.212 C20 5GR 34 5GR C26 C24 C 0 1 Y N N 6.308 4.614 11.477 -9.124 2.099 -1.620 C26 5GR 35 5GR C25 C25 C 0 1 Y N N 6.227 5.987 11.644 -10.477 2.049 -1.899 C25 5GR 36 5GR C24 C26 C 0 1 Y N N 6.699 6.574 12.801 -11.377 2.701 -1.077 C24 5GR 37 5GR C23 C27 C 0 1 Y N N 7.251 5.786 13.791 -10.923 3.403 0.024 C23 5GR 38 5GR C22 C28 C 0 1 Y N N 7.333 4.413 13.624 -9.570 3.454 0.302 C22 5GR 39 5GR H1 H1 H 0 1 N N N 2.613 2.475 25.218 6.077 0.648 -1.400 H1 5GR 40 5GR H2 H2 H 0 1 N N N 1.743 3.453 23.988 5.398 1.221 0.143 H2 5GR 41 5GR H3 H3 H 0 1 N N N 8.471 -0.029 22.586 1.870 -4.610 -0.272 H3 5GR 42 5GR H4 H4 H 0 1 N N N 8.027 -1.347 15.917 -3.935 -3.152 2.467 H4 5GR 43 5GR H5 H5 H 0 1 N N N 6.301 0.989 19.063 -2.362 -1.920 -1.311 H5 5GR 44 5GR H6 H6 H 0 1 N N N -0.322 -3.205 25.320 11.595 2.622 2.502 H6 5GR 45 5GR H7 H7 H 0 1 N N N 1.088 -4.316 25.382 12.056 1.277 1.431 H7 5GR 46 5GR H8 H8 H 0 1 N N N 0.482 -3.549 26.889 12.308 2.959 0.906 H8 5GR 47 5GR H9 H9 H 0 1 N N N 3.227 -3.058 26.685 10.416 4.331 0.151 H9 5GR 48 5GR H10 H10 H 0 1 N N N 5.486 -0.059 26.066 8.237 4.585 -2.093 H10 5GR 49 5GR H11 H11 H 0 1 N N N 5.071 -1.093 27.475 6.895 4.648 -0.925 H11 5GR 50 5GR H12 H12 H 0 1 N N N 5.629 -1.845 25.942 8.405 5.529 -0.593 H12 5GR 51 5GR H13 H13 H 0 1 N N N 4.426 1.190 24.484 3.404 0.308 -1.423 H13 5GR 52 5GR H14 H14 H 0 1 N N N 9.612 1.533 20.741 -0.295 -4.929 -1.696 H14 5GR 53 5GR H15 H15 H 0 1 N N N 8.539 2.752 19.972 -0.955 -3.491 -2.511 H15 5GR 54 5GR H16 H16 H 0 1 N N N 10.267 -0.962 16.883 -2.350 -5.035 2.508 H16 5GR 55 5GR H17 H17 H 0 1 N N N 10.528 0.394 18.911 -0.774 -5.360 0.645 H17 5GR 56 5GR H18 H18 H 0 1 N N N 4.240 -1.147 15.906 -4.425 -1.119 2.579 H18 5GR 57 5GR H19 H19 H 0 1 N N N 5.918 -1.718 15.612 -5.622 -2.140 1.748 H19 5GR 58 5GR H20 H20 H 0 1 N N N 7.531 0.057 14.074 -5.234 0.759 -0.452 H20 5GR 59 5GR H21 H21 H 0 1 N N N 6.548 2.052 11.296 -6.629 2.785 -1.141 H21 5GR 60 5GR H22 H22 H 0 1 N N N 7.997 2.006 12.356 -6.961 3.789 0.291 H22 5GR 61 5GR H23 H23 H 0 1 N N N 5.937 4.164 10.568 -8.421 1.589 -2.263 H23 5GR 62 5GR H24 H24 H 0 1 N N N 5.794 6.600 10.867 -10.831 1.501 -2.760 H24 5GR 63 5GR H25 H25 H 0 1 N N N 6.637 7.644 12.931 -12.434 2.663 -1.295 H25 5GR 64 5GR H26 H26 H 0 1 N N N 7.620 6.241 14.698 -11.626 3.913 0.666 H26 5GR 65 5GR H27 H27 H 0 1 N N N 7.769 3.806 14.403 -9.216 4.000 1.165 H27 5GR 66 # 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 5GR C26 C25 DOUB Y N 1 5GR C26 C21 SING Y N 2 5GR C25 C24 SING Y N 3 5GR C20 C21 SING N N 4 5GR C20 N4 SING N N 5 5GR C21 C22 DOUB Y N 6 5GR C24 C23 DOUB Y N 7 5GR N4 N5 SING Y N 8 5GR N4 C19 SING Y N 9 5GR N5 N6 DOUB Y N 10 5GR C22 C23 SING Y N 11 5GR C19 C18 DOUB Y N 12 5GR N6 C18 SING Y N 13 5GR C18 C17 SING N N 14 5GR C17 O1 SING N N 15 5GR C15 C14 DOUB Y N 16 5GR C15 C16 SING Y N 17 5GR O1 C16 SING N N 18 5GR C14 C13 SING Y N 19 5GR C16 C27 DOUB Y N 20 5GR C13 C12 DOUB Y N 21 5GR C27 C12 SING Y N 22 5GR C12 C11 SING N N 23 5GR C11 C10 SING N N 24 5GR C10 S1 SING Y N 25 5GR C10 C9 DOUB Y N 26 5GR S1 C8 SING Y N 27 5GR C9 N3 SING Y N 28 5GR O C DOUB N N 29 5GR C8 N3 DOUB Y N 30 5GR C8 N2 SING N N 31 5GR C N2 SING N N 32 5GR C C1 SING N N 33 5GR S C1 SING N N 34 5GR S C2 SING N N 35 5GR C2 N1 DOUB Y N 36 5GR C2 N SING Y N 37 5GR N1 C6 SING Y N 38 5GR N C3 DOUB Y N 39 5GR C6 C7 SING N N 40 5GR C6 C5 DOUB Y N 41 5GR C3 C5 SING Y N 42 5GR C3 C4 SING N N 43 5GR C1 H1 SING N N 44 5GR C1 H2 SING N N 45 5GR C9 H3 SING N N 46 5GR C15 H4 SING N N 47 5GR C27 H5 SING N N 48 5GR C7 H6 SING N N 49 5GR C7 H7 SING N N 50 5GR C7 H8 SING N N 51 5GR C5 H9 SING N N 52 5GR C4 H10 SING N N 53 5GR C4 H11 SING N N 54 5GR C4 H12 SING N N 55 5GR N2 H13 SING N N 56 5GR C11 H14 SING N N 57 5GR C11 H15 SING N N 58 5GR C14 H16 SING N N 59 5GR C13 H17 SING N N 60 5GR C17 H18 SING N N 61 5GR C17 H19 SING N N 62 5GR C19 H20 SING N N 63 5GR C20 H21 SING N N 64 5GR C20 H22 SING N N 65 5GR C26 H23 SING N N 66 5GR C25 H24 SING N N 67 5GR C24 H25 SING N N 68 5GR C23 H26 SING N N 69 5GR C22 H27 SING N N 70 # 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 5GR SMILES ACDLabs 12.01 "C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5" 5GR InChI InChI 1.03 "InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)" 5GR InChIKey InChI 1.03 YWLNYZXFIAFWSF-UHFFFAOYSA-N 5GR SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1" 5GR SMILES CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1" 5GR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccccc5)C" 5GR SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccccc5)C" # 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 5GR "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide" 5GR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5GR "Create component" 2015-09-24 EBI 5GR "Initial release" 2016-01-20 RCSB #