data_3T7 # _chem_comp.id 3T7 _chem_comp.name "2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N10 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-23 _chem_comp.pdbx_modified_date 2015-01-23 _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 580.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T7 _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 4RN4 _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 3T7 O01 O01 O 0 1 N N N 15.726 1.520 18.076 -7.343 -1.188 -0.972 O01 3T7 1 3T7 S02 S02 S 0 1 N N N 15.287 1.335 16.725 -6.206 -0.539 -1.526 S02 3T7 2 3T7 C03 C03 C 0 1 Y N N 15.956 2.629 15.706 -4.822 -1.051 -0.564 C03 3T7 3 3T7 N04 N04 N 0 1 Y N N 17.323 2.682 15.416 -4.147 -2.143 -0.722 N04 3T7 4 3T7 N05 N05 N 0 1 Y N N 17.572 3.837 14.539 -3.179 -2.358 0.057 N05 3T7 5 3T7 C06 C06 C 0 1 Y N N 16.401 4.538 14.272 -2.927 -1.462 0.969 C06 3T7 6 3T7 N07 N07 N 0 1 N N N 16.387 5.734 13.455 -1.912 -1.517 1.912 N07 3T7 7 3T7 C08 C08 C 0 1 N N N 17.521 6.081 12.596 -1.750 -0.429 2.879 C08 3T7 8 3T7 C09 C09 C 0 1 Y N N 18.390 7.145 13.323 -0.822 0.614 2.311 C09 3T7 9 3T7 C10 C10 C 0 1 Y N N 18.639 8.461 12.948 -1.178 1.742 1.652 C10 3T7 10 3T7 N11 N11 N 0 1 Y N N 19.430 8.997 13.895 -0.015 2.372 1.329 N11 3T7 11 3T7 C12 C12 C 0 1 Y N N 19.936 10.321 13.953 0.098 3.586 0.637 C12 3T7 12 3T7 C13 C13 C 0 1 Y N N 21.163 10.561 14.560 1.352 4.121 0.372 C13 3T7 13 3T7 C14 C14 C 0 1 Y N N 21.652 11.870 14.632 1.461 5.317 -0.310 C14 3T7 14 3T7 C15 C15 C 0 1 Y N N 20.909 12.932 14.105 0.323 5.982 -0.729 C15 3T7 15 3T7 C16 C16 C 0 1 Y N N 19.677 12.685 13.507 -0.927 5.451 -0.467 C16 3T7 16 3T7 C17 C17 C 0 1 Y N N 19.190 11.377 13.436 -1.042 4.253 0.210 C17 3T7 17 3T7 N18 N18 N 0 1 Y N N 19.674 8.067 14.844 0.962 1.659 1.770 N18 3T7 18 3T7 N19 N19 N 0 1 Y N N 19.028 6.915 14.485 0.514 0.609 2.364 N19 3T7 19 3T7 C20 C20 C 0 1 N N N 15.217 6.578 13.511 -1.002 -2.665 1.942 C20 3T7 20 3T7 C21 C21 C 0 1 Y N N 15.070 7.318 12.180 0.183 -2.389 1.053 C21 3T7 21 3T7 C22 C22 C 0 1 Y N N 15.629 8.558 11.887 1.381 -1.887 1.432 C22 3T7 22 3T7 N23 N23 N 0 1 Y N N 15.309 8.867 10.646 2.131 -1.810 0.308 N23 3T7 23 3T7 C24 C24 C 0 1 N N R 15.701 10.051 10.001 3.510 -1.322 0.228 C24 3T7 24 3T7 C25 C25 C 0 1 N N R 15.355 9.894 8.553 4.392 -2.390 -0.425 C25 3T7 25 3T7 C26 C26 C 0 1 N N S 15.146 11.190 7.834 5.819 -1.850 -0.560 C26 3T7 26 3T7 C27 C27 C 0 1 N N S 15.644 12.404 8.534 5.787 -0.549 -1.367 C27 3T7 27 3T7 C28 C28 C 0 1 N N R 15.259 12.497 9.993 4.851 0.448 -0.677 C28 3T7 28 3T7 C29 C29 C 0 1 N N N 14.047 13.367 10.176 4.766 1.729 -1.510 C29 3T7 29 3T7 O30 O30 O 0 1 N N N 12.994 12.984 9.299 3.988 2.701 -0.810 O30 3T7 30 3T7 O31 O31 O 0 1 N N N 15.013 11.177 10.641 3.549 -0.129 -0.556 O31 3T7 31 3T7 O32 O32 O 0 1 N N N 17.103 12.446 8.437 7.103 0.003 -1.438 O32 3T7 32 3T7 O33 O33 O 0 1 N N N 13.720 11.344 7.553 6.632 -2.811 -1.236 O33 3T7 33 3T7 O34 O34 O 0 1 N N N 16.414 9.129 7.927 4.400 -3.566 0.387 O34 3T7 34 3T7 N35 N35 N 0 1 Y N N 14.552 7.861 10.111 1.425 -2.239 -0.678 N35 3T7 35 3T7 N36 N36 N 0 1 Y N N 14.426 6.900 11.077 0.260 -2.598 -0.267 N36 3T7 36 3T7 S37 S37 S 0 1 Y N N 15.086 3.867 15.017 -4.107 -0.162 0.782 S37 3T7 37 3T7 N38 N38 N 0 1 N N N 15.849 -0.063 16.114 -6.005 -1.164 -3.046 N38 3T7 38 3T7 O39 O39 O 0 1 N N N 13.867 1.476 16.663 -6.104 0.873 -1.656 O39 3T7 39 3T7 H1 H1 H 0 1 N N N 17.152 6.492 11.644 -2.721 0.022 3.084 H1 3T7 40 3T7 H2 H2 H 0 1 N N N 18.124 5.183 12.399 -1.331 -0.823 3.804 H2 3T7 41 3T7 H3 H3 H 0 1 N N N 18.268 8.958 12.064 -2.181 2.074 1.427 H3 3T7 42 3T7 H4 H4 H 0 1 N N N 21.735 9.743 14.973 2.241 3.602 0.699 H4 3T7 43 3T7 H5 H5 H 0 1 N N N 22.608 12.062 15.097 2.435 5.733 -0.517 H5 3T7 44 3T7 H6 H6 H 0 1 N N N 21.291 13.941 14.162 0.410 6.917 -1.262 H6 3T7 45 3T7 H7 H7 H 0 1 N N N 19.099 13.501 13.099 -1.814 5.973 -0.795 H7 3T7 46 3T7 H8 H8 H 0 1 N N N 18.231 11.184 12.978 -2.019 3.839 0.415 H8 3T7 47 3T7 H9 H9 H 0 1 N N N 15.327 7.307 14.328 -0.659 -2.830 2.963 H9 3T7 48 3T7 H10 H10 H 0 1 N N N 14.325 5.960 13.689 -1.524 -3.553 1.586 H10 3T7 49 3T7 H11 H11 H 0 1 N N N 16.221 9.162 12.559 1.679 -1.603 2.431 H11 3T7 50 3T7 H12 H12 H 0 1 N N N 16.788 10.191 10.093 3.880 -1.110 1.232 H12 3T7 51 3T7 H13 H13 H 0 1 N N N 14.421 9.316 8.489 3.999 -2.632 -1.413 H13 3T7 52 3T7 H14 H14 H 0 1 N N N 15.674 11.122 6.872 6.230 -1.654 0.430 H14 3T7 53 3T7 H15 H15 H 0 1 N N N 15.235 13.287 8.021 5.422 -0.753 -2.374 H15 3T7 54 3T7 H16 H16 H 0 1 N N N 16.094 12.978 10.523 5.238 0.683 0.314 H16 3T7 55 3T7 H17 H17 H 0 1 N N N 14.322 14.412 9.969 5.770 2.120 -1.678 H17 3T7 56 3T7 H18 H18 H 0 1 N N N 13.697 13.279 11.215 4.297 1.509 -2.468 H18 3T7 57 3T7 H19 H19 H 0 1 N N N 12.244 13.550 9.438 3.892 3.541 -1.280 H19 3T7 58 3T7 H20 H20 H 0 1 N N N 17.428 13.220 8.882 7.751 -0.578 -1.860 H20 3T7 59 3T7 H21 H21 H 0 1 N N N 13.399 10.570 7.106 6.697 -3.661 -0.780 H21 3T7 60 3T7 H22 H22 H 0 1 N N N 16.533 8.311 8.395 4.940 -4.285 0.032 H22 3T7 61 3T7 H23 H23 H 0 1 N N N 15.500 -0.828 16.655 -6.668 -0.993 -3.733 H23 3T7 62 3T7 H24 H24 H 0 1 N N N 15.545 -0.159 15.166 -5.223 -1.702 -3.250 H24 3T7 63 # 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 3T7 O33 C26 SING N N 1 3T7 C26 C27 SING N N 2 3T7 C26 C25 SING N N 3 3T7 O34 C25 SING N N 4 3T7 O32 C27 SING N N 5 3T7 C27 C28 SING N N 6 3T7 C25 C24 SING N N 7 3T7 O30 C29 SING N N 8 3T7 C28 C29 SING N N 9 3T7 C28 O31 SING N N 10 3T7 C24 O31 SING N N 11 3T7 C24 N23 SING N N 12 3T7 N35 N23 SING Y N 13 3T7 N35 N36 DOUB Y N 14 3T7 N23 C22 SING Y N 15 3T7 N36 C21 SING Y N 16 3T7 C22 C21 DOUB Y N 17 3T7 C21 C20 SING N N 18 3T7 C08 C09 SING N N 19 3T7 C08 N07 SING N N 20 3T7 C10 C09 DOUB Y N 21 3T7 C10 N11 SING Y N 22 3T7 C09 N19 SING Y N 23 3T7 C17 C16 DOUB Y N 24 3T7 C17 C12 SING Y N 25 3T7 N07 C20 SING N N 26 3T7 N07 C06 SING N N 27 3T7 C16 C15 SING Y N 28 3T7 N11 C12 SING N N 29 3T7 N11 N18 SING Y N 30 3T7 C12 C13 DOUB Y N 31 3T7 C15 C14 DOUB Y N 32 3T7 C06 N05 DOUB Y N 33 3T7 C06 S37 SING Y N 34 3T7 N19 N18 DOUB Y N 35 3T7 N05 N04 SING Y N 36 3T7 C13 C14 SING Y N 37 3T7 S37 C03 SING Y N 38 3T7 N04 C03 DOUB Y N 39 3T7 C03 S02 SING N N 40 3T7 N38 S02 SING N N 41 3T7 O39 S02 DOUB N N 42 3T7 S02 O01 DOUB N N 43 3T7 C08 H1 SING N N 44 3T7 C08 H2 SING N N 45 3T7 C10 H3 SING N N 46 3T7 C13 H4 SING N N 47 3T7 C14 H5 SING N N 48 3T7 C15 H6 SING N N 49 3T7 C16 H7 SING N N 50 3T7 C17 H8 SING N N 51 3T7 C20 H9 SING N N 52 3T7 C20 H10 SING N N 53 3T7 C22 H11 SING N N 54 3T7 C24 H12 SING N N 55 3T7 C25 H13 SING N N 56 3T7 C26 H14 SING N N 57 3T7 C27 H15 SING N N 58 3T7 C28 H16 SING N N 59 3T7 C29 H17 SING N N 60 3T7 C29 H18 SING N N 61 3T7 O30 H19 SING N N 62 3T7 O32 H20 SING N N 63 3T7 O33 H21 SING N N 64 3T7 O34 H22 SING N N 65 3T7 N38 H23 SING N N 66 3T7 N38 H24 SING N N 67 # 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 3T7 SMILES ACDLabs 12.01 "O=S(=O)(c1nnc(s1)N(Cc2nnn(c2)C3OC(CO)C(O)C(O)C3O)Cc5nnn(c4ccccc4)c5)N" 3T7 InChI InChI 1.03 "InChI=1S/C20H24N10O7S2/c21-39(35,36)20-25-24-19(38-20)28(6-11-8-29(26-22-11)13-4-2-1-3-5-13)7-12-9-30(27-23-12)18-17(34)16(33)15(32)14(10-31)37-18/h1-5,8-9,14-18,31-34H,6-7,10H2,(H2,21,35,36)/t14-,15-,16+,17-,18-/m1/s1" 3T7 InChIKey InChI 1.03 LSGCOZZUFANMGB-UYTYNIKBSA-N 3T7 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cn(nn4)c5ccccc5" 3T7 SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)Cc4cn(nn4)c5ccccc5" 3T7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N" 3T7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)C4C(C(C(C(O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)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 3T7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole" 3T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[[1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methyl-[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino]-1,3,4-thiadiazole-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3T7 "Create component" 2014-10-23 RCSB 3T7 "Initial release" 2015-01-28 RCSB #