data_26R # _chem_comp.id 26R _chem_comp.name "N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C19 H29 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-03 _chem_comp.pdbx_modified_date 2014-07-18 _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 367.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26R _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 4MI3 _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 26R C14 C14 C 0 1 N N N 40.716 27.110 34.990 7.682 -1.310 1.453 C14 26R 1 26R C13 C13 C 0 1 N N N 39.949 28.151 34.161 7.556 -0.040 0.608 C13 26R 2 26R C15 C15 C 0 1 N N N 39.491 29.282 35.085 8.453 -0.158 -0.626 C15 26R 3 26R C10 C10 C 0 1 Y N N 38.834 27.585 33.428 6.123 0.133 0.173 C10 26R 4 26R C9 C9 C 0 1 Y N N 38.717 27.891 32.059 5.510 -0.844 -0.589 C9 26R 5 26R C8 C8 C 0 1 Y N N 37.683 27.381 31.273 4.194 -0.687 -0.984 C8 26R 6 26R C11 C11 C 0 1 Y N N 37.863 26.743 34.006 5.421 1.266 0.540 C11 26R 7 26R C12 C12 C 0 1 Y N N 36.809 26.234 33.229 4.107 1.424 0.141 C12 26R 8 26R C7 C7 C 0 1 Y N N 36.726 26.547 31.851 3.492 0.446 -0.617 C7 26R 9 26R C6 C6 C 0 1 N N N 35.678 26.062 31.032 2.058 0.617 -1.048 C6 26R 10 26R C4 C4 C 0 1 N N R 35.960 24.698 30.356 1.133 0.011 0.009 C4 26R 11 26R C5 C5 C 0 1 N N N 36.646 23.751 31.313 1.260 0.802 1.313 C5 26R 12 26R C2 C2 C 0 1 N N N 34.641 24.069 29.821 -0.293 0.072 -0.477 C2 26R 13 26R O3 O3 O 0 1 N N N 33.551 24.172 30.381 -0.543 0.551 -1.562 O3 26R 14 26R N1 N1 N 0 1 N N N 34.792 23.446 28.661 -1.289 -0.408 0.294 N1 26R 15 26R "C1'" "C1'" C 0 1 N N R 33.669 22.865 27.941 -2.674 -0.349 -0.179 "C1'" 26R 16 26R "O5'" "O5'" O 0 1 N N N 33.576 21.459 28.200 -3.303 0.827 0.333 "O5'" 26R 17 26R "C5'" "C5'" C 0 1 N N R 32.391 20.938 27.581 -4.657 0.996 -0.090 "C5'" 26R 18 26R "C6'" "C6'" C 0 1 N N N 32.245 19.492 28.021 -5.216 2.295 0.494 "C6'" 26R 19 26R "O6'" "O6'" O 0 1 N N N 33.284 18.765 27.350 -4.507 3.408 -0.055 "O6'" 26R 20 26R "C4'" "C4'" C 0 1 N N S 32.471 21.091 26.020 -5.496 -0.186 0.401 "C4'" 26R 21 26R "O4'" "O4'" O 0 1 N N N 31.261 20.619 25.392 -6.838 -0.048 -0.069 "O4'" 26R 22 26R "C3'" "C3'" C 0 1 N N S 32.716 22.550 25.599 -4.895 -1.488 -0.139 "C3'" 26R 23 26R "O3'" "O3'" O 0 1 N N N 33.017 22.620 24.189 -5.627 -2.602 0.375 "O3'" 26R 24 26R "C2'" "C2'" C 0 1 N N R 33.914 23.118 26.423 -3.433 -1.586 0.309 "C2'" 26R 25 26R "O2'" "O2'" O 0 1 N N N 34.101 24.531 26.175 -2.841 -2.761 -0.249 "O2'" 26R 26 26R H1 H1 H 0 1 N N N 41.546 27.601 35.520 7.375 -2.172 0.861 H1 26R 27 26R H2 H2 H 0 1 N N N 40.035 26.650 35.722 8.718 -1.435 1.768 H2 26R 28 26R H3 H3 H 0 1 N N N 41.116 26.333 34.323 7.043 -1.226 2.332 H3 26R 29 26R H4 H4 H 0 1 N N N 40.658 28.582 33.438 7.862 0.822 1.200 H4 26R 30 26R H5 H5 H 0 1 N N N 40.359 29.689 35.625 8.146 -1.020 -1.217 H5 26R 31 26R H6 H6 H 0 1 N N N 39.025 30.079 34.486 8.363 0.747 -1.227 H6 26R 32 26R H7 H7 H 0 1 N N N 38.759 28.891 35.808 9.489 -0.283 -0.311 H7 26R 33 26R H8 H8 H 0 1 N N N 39.450 28.540 31.603 6.058 -1.729 -0.876 H8 26R 34 26R H9 H9 H 0 1 N N N 37.624 27.630 30.224 3.715 -1.450 -1.580 H9 26R 35 26R H10 H10 H 0 1 N N N 37.930 26.487 35.053 5.899 2.026 1.139 H10 26R 36 26R H11 H11 H 0 1 N N N 36.060 25.602 33.684 3.559 2.309 0.429 H11 26R 37 26R H12 H12 H 0 1 N N N 35.491 26.803 30.241 1.837 1.678 -1.160 H12 26R 38 26R H13 H13 H 0 1 N N N 34.778 25.955 31.655 1.902 0.110 -2.000 H13 26R 39 26R H14 H14 H 0 1 N N N 36.626 24.873 29.498 1.413 -1.027 0.186 H14 26R 40 26R H15 H15 H 0 1 N N N 37.575 24.210 31.681 0.980 1.841 1.136 H15 26R 41 26R H16 H16 H 0 1 N N N 35.979 23.541 32.162 0.601 0.371 2.066 H16 26R 42 26R H17 H17 H 0 1 N N N 36.883 22.811 30.792 2.291 0.759 1.664 H17 26R 43 26R H18 H18 H 0 1 N N N 35.708 23.373 28.267 -1.088 -0.792 1.162 H18 26R 44 26R H19 H19 H 0 1 N N N 32.736 23.368 28.233 -2.685 -0.322 -1.269 H19 26R 45 26R H20 H20 H 0 1 N N N 31.513 21.500 27.931 -4.695 1.041 -1.179 H20 26R 46 26R H21 H21 H 0 1 N N N 31.258 19.103 27.731 -6.274 2.380 0.244 H21 26R 47 26R H22 H22 H 0 1 N N N 32.365 19.411 29.111 -5.098 2.287 1.577 H22 26R 48 26R H23 H23 H 0 1 N N N 33.237 17.848 27.593 -4.809 4.267 0.271 H23 26R 49 26R H24 H24 H 0 1 N N N 33.321 20.488 25.669 -5.492 -0.208 1.491 H24 26R 50 26R H25 H25 H 0 1 N N N 31.102 19.718 25.647 -7.427 -0.765 0.206 H25 26R 51 26R H26 H26 H 0 1 N N N 31.818 23.144 25.827 -4.944 -1.488 -1.227 H26 26R 52 26R H27 H27 H 0 1 N N N 33.166 23.525 23.941 -5.300 -3.461 0.073 H27 26R 53 26R H28 H28 H 0 1 N N N 34.821 22.570 26.128 -3.387 -1.636 1.397 H28 26R 54 26R H29 H29 H 0 1 N N N 34.835 24.849 26.688 -1.913 -2.886 -0.007 H29 26R 55 # 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 26R "O3'" "C3'" SING N N 1 26R "O4'" "C4'" SING N N 2 26R "C3'" "C4'" SING N N 3 26R "C3'" "C2'" SING N N 4 26R "C4'" "C5'" SING N N 5 26R "O2'" "C2'" SING N N 6 26R "C2'" "C1'" SING N N 7 26R "O6'" "C6'" SING N N 8 26R "C5'" "C6'" SING N N 9 26R "C5'" "O5'" SING N N 10 26R "C1'" "O5'" SING N N 11 26R "C1'" N1 SING N N 12 26R N1 C2 SING N N 13 26R C2 C4 SING N N 14 26R C2 O3 DOUB N N 15 26R C4 C6 SING N N 16 26R C4 C5 SING N N 17 26R C6 C7 SING N N 18 26R C8 C7 DOUB Y N 19 26R C8 C9 SING Y N 20 26R C7 C12 SING Y N 21 26R C9 C10 DOUB Y N 22 26R C12 C11 DOUB Y N 23 26R C10 C11 SING Y N 24 26R C10 C13 SING N N 25 26R C13 C14 SING N N 26 26R C13 C15 SING N N 27 26R C14 H1 SING N N 28 26R C14 H2 SING N N 29 26R C14 H3 SING N N 30 26R C13 H4 SING N N 31 26R C15 H5 SING N N 32 26R C15 H6 SING N N 33 26R C15 H7 SING N N 34 26R C9 H8 SING N N 35 26R C8 H9 SING N N 36 26R C11 H10 SING N N 37 26R C12 H11 SING N N 38 26R C6 H12 SING N N 39 26R C6 H13 SING N N 40 26R C4 H14 SING N N 41 26R C5 H15 SING N N 42 26R C5 H16 SING N N 43 26R C5 H17 SING N N 44 26R N1 H18 SING N N 45 26R "C1'" H19 SING N N 46 26R "C5'" H20 SING N N 47 26R "C6'" H21 SING N N 48 26R "C6'" H22 SING N N 49 26R "O6'" H23 SING N N 50 26R "C4'" H24 SING N N 51 26R "O4'" H25 SING N N 52 26R "C3'" H26 SING N N 53 26R "O3'" H27 SING N N 54 26R "C2'" H28 SING N N 55 26R "O2'" H29 SING N N 56 # 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 26R SMILES ACDLabs 12.01 "O=C(NC1OC(C(O)C(O)C1O)CO)C(C)Cc2ccc(cc2)C(C)C" 26R InChI InChI 1.03 "InChI=1S/C19H29NO6/c1-10(2)13-6-4-12(5-7-13)8-11(3)18(25)20-19-17(24)16(23)15(22)14(9-21)26-19/h4-7,10-11,14-17,19,21-24H,8-9H2,1-3H3,(H,20,25)/t11-,14-,15-,16+,17-,19-/m1/s1" 26R InChIKey InChI 1.03 HJOFLVJJICDECE-YMZRVSMESA-N 26R SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1" 26R SMILES CACTVS 3.385 "CC(C)c1ccc(C[CH](C)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1" 26R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](Cc1ccc(cc1)C(C)C)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" 26R SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)CC(C)C(=O)NC2C(C(C(C(O2)CO)O)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 26R "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine" 26R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-methyl-3-(4-propan-2-ylphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 26R "Create component" 2013-09-03 RCSB 26R "Initial release" 2014-07-23 RCSB #