data_LMD # _chem_comp.id LMD _chem_comp.name "tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H50 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms n-Tetradecyl-b-D-maltopyranosid _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 538.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMD _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 4F8H _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 LMD CBK CBK C 0 1 N N N 60.986 -23.959 48.061 16.909 -1.087 -0.160 CBK LMD 1 LMD CBJ CBJ C 0 1 N N N 60.235 -24.489 46.825 15.580 -1.365 0.546 CBJ LMD 2 LMD CBI CBI C 0 1 N N N 59.074 -23.531 46.510 14.446 -0.670 -0.209 CBI LMD 3 LMD CBH CBH C 0 1 N N N 57.841 -24.373 46.143 13.117 -0.949 0.497 CBH LMD 4 LMD CBG CBG C 0 1 N N N 56.670 -23.466 45.708 11.983 -0.254 -0.259 CBG LMD 5 LMD CBF CBF C 0 1 N N N 56.272 -23.689 44.235 10.654 -0.532 0.448 CBF LMD 6 LMD CBE CBE C 0 1 N N N 54.730 -23.790 44.074 9.520 0.163 -0.308 CBE LMD 7 LMD CBD CBD C 0 1 N N N 54.295 -23.849 42.584 8.191 -0.116 0.399 CBD LMD 8 LMD CBC CBC C 0 1 N N N 52.842 -24.356 42.378 7.057 0.580 -0.357 CBC LMD 9 LMD CBB CBB C 0 1 N N N 52.215 -23.720 41.110 5.728 0.301 0.350 CBB LMD 10 LMD CBA CBA C 0 1 N N N 50.818 -24.281 40.746 4.594 0.996 -0.406 CBA LMD 11 LMD CAZ CAZ C 0 1 N N N 50.763 -24.693 39.252 3.265 0.718 0.301 CAZ LMD 12 LMD CAY CAY C 0 1 N N N 49.326 -24.852 38.697 2.131 1.413 -0.455 CAY LMD 13 LMD CAX CAX C 0 1 N N N 48.610 -23.499 38.483 0.802 1.135 0.252 CAX LMD 14 LMD OAS OAS O 0 1 N N N 47.181 -23.715 38.382 -0.257 1.784 -0.454 OAS LMD 15 LMD CAM CAM C 0 1 N N R 46.643 -23.603 37.051 -1.548 1.586 0.126 CAM LMD 16 LMD CAN CAN C 0 1 N N R 47.357 -22.607 36.113 -2.582 2.421 -0.633 CAN LMD 17 LMD OAT OAT O 0 1 N N N 47.590 -21.344 36.718 -2.264 3.808 -0.504 OAT LMD 18 LMD CAO CAO C 0 1 N N R 46.510 -22.342 34.856 -3.972 2.158 -0.044 CAO LMD 19 LMD OAU OAU O 0 1 N N N 47.313 -21.535 33.999 -4.953 2.879 -0.793 OAU LMD 20 LMD OAV OAV O 0 1 N N N 46.411 -24.838 36.330 -1.901 0.204 0.044 OAV LMD 21 LMD CAQ CAQ C 0 1 N N R 45.581 -24.758 35.137 -3.170 -0.110 0.622 CAQ LMD 22 LMD CAR CAR C 0 1 N N N 45.540 -26.162 34.459 -3.428 -1.613 0.502 CAR LMD 23 LMD OAW OAW O 0 1 N N N 44.915 -27.149 35.278 -2.458 -2.326 1.274 OAW LMD 24 LMD CAP CAP C 0 1 N N S 46.091 -23.662 34.144 -4.269 0.657 -0.118 CAP LMD 25 LMD O1 O1 O 0 1 N N N 45.050 -23.432 33.168 -5.533 0.390 0.495 O1 LMD 26 LMD C1 C1 C 0 1 N N R 45.225 -22.281 32.322 -6.651 0.569 -0.377 C1 LMD 27 LMD O5 O5 O 0 1 N N N 45.981 -22.612 31.126 -6.688 -0.497 -1.328 O5 LMD 28 LMD C5 C5 C 0 1 N N R 46.394 -21.466 30.324 -6.787 -1.797 -0.744 C5 LMD 29 LMD C6 C6 C 0 1 N N N 47.918 -21.219 30.496 -6.791 -2.855 -1.849 C6 LMD 30 LMD O6 O6 O 0 1 N N N 48.677 -22.198 29.790 -5.532 -2.841 -2.526 O6 LMD 31 LMD C4 C4 C 0 1 N N S 45.519 -20.234 30.704 -8.085 -1.896 0.062 C4 LMD 32 LMD O4 O4 O 0 1 N N N 45.617 -19.152 29.788 -8.159 -3.175 0.695 O4 LMD 33 LMD C3 C3 C 0 1 N N S 44.039 -20.699 30.773 -8.101 -0.796 1.128 C3 LMD 34 LMD O3 O3 O 0 1 N N N 43.163 -19.584 30.790 -9.341 -0.834 1.836 O3 LMD 35 LMD C2 C2 C 0 1 N N R 43.881 -21.547 32.055 -7.943 0.566 0.443 C2 LMD 36 LMD O2 O2 O 0 1 N N N 42.750 -22.420 31.994 -7.884 1.594 1.433 O2 LMD 37 LMD H1 H1 H 0 1 N N N 61.821 -24.634 48.300 16.865 -1.468 -1.181 H1 LMD 38 LMD H2 H2 H 0 1 N N N 61.377 -22.953 47.849 17.091 -0.013 -0.181 H2 LMD 39 LMD H3 H3 H 0 1 N N N 60.296 -23.912 48.917 17.717 -1.582 0.378 H3 LMD 40 LMD H4 H4 H 0 1 N N N 59.840 -25.494 47.034 15.398 -2.440 0.567 H4 LMD 41 LMD H5 H5 H 0 1 N N N 60.921 -24.536 45.966 15.625 -0.985 1.566 H5 LMD 42 LMD H6 H6 H 0 1 N N N 59.346 -22.882 45.665 14.628 0.404 -0.230 H6 LMD 43 LMD H7 H7 H 0 1 N N N 58.853 -22.912 47.392 14.402 -1.051 -1.230 H7 LMD 44 LMD H8 H8 H 0 1 N N N 57.534 -24.964 47.018 12.935 -2.023 0.518 H8 LMD 45 LMD H9 H9 H 0 1 N N N 58.100 -25.050 45.316 13.161 -0.568 1.517 H9 LMD 46 LMD H10 H10 H 0 1 N N N 56.969 -22.415 45.838 12.165 0.821 -0.279 H10 LMD 47 LMD H11 H11 H 0 1 N N N 55.800 -23.681 46.346 11.939 -0.635 -1.279 H11 LMD 48 LMD H12 H12 H 0 1 N N N 56.731 -24.622 43.878 10.472 -1.607 0.469 H12 LMD 49 LMD H13 H13 H 0 1 N N N 56.640 -22.845 43.633 10.698 -0.151 1.468 H13 LMD 50 LMD H14 H14 H 0 1 N N N 54.267 -22.909 44.543 9.702 1.237 -0.328 H14 LMD 51 LMD H15 H15 H 0 1 N N N 54.380 -24.702 44.581 9.476 -0.218 -1.328 H15 LMD 52 LMD H16 H16 H 0 1 N N N 54.978 -24.525 42.049 8.009 -1.190 0.420 H16 LMD 53 LMD H17 H17 H 0 1 N N N 54.373 -22.837 42.159 8.236 0.265 1.419 H17 LMD 54 LMD H18 H18 H 0 1 N N N 52.237 -24.084 43.255 7.239 1.654 -0.377 H18 LMD 55 LMD H19 H19 H 0 1 N N N 52.854 -25.450 42.265 7.013 0.199 -1.377 H19 LMD 56 LMD H20 H20 H 0 1 N N N 52.892 -23.901 40.262 5.546 -0.773 0.370 H20 LMD 57 LMD H21 H21 H 0 1 N N N 52.119 -22.637 41.278 5.773 0.682 1.370 H21 LMD 58 LMD H22 H22 H 0 1 N N N 50.058 -23.508 40.935 4.776 2.071 -0.426 H22 LMD 59 LMD H23 H23 H 0 1 N N N 50.609 -25.162 41.371 4.550 0.615 -1.426 H23 LMD 60 LMD H24 H24 H 0 1 N N N 51.286 -25.654 39.138 3.083 -0.357 0.322 H24 LMD 61 LMD H25 H25 H 0 1 N N N 51.279 -23.922 38.661 3.309 1.099 1.321 H25 LMD 62 LMD H26 H26 H 0 1 N N N 48.739 -25.451 39.409 2.313 2.487 -0.476 H26 LMD 63 LMD H27 H27 H 0 1 N N N 49.379 -25.378 37.732 2.087 1.032 -1.475 H27 LMD 64 LMD H28 H28 H 0 1 N N N 48.976 -23.034 37.556 0.620 0.060 0.272 H28 LMD 65 LMD H29 H29 H 0 1 N N N 48.820 -22.835 39.334 0.846 1.515 1.272 H29 LMD 66 LMD H30 H30 H 0 1 N N N 45.643 -23.166 37.187 -1.528 1.895 1.171 H30 LMD 67 LMD H31 H31 H 0 1 N N N 48.312 -23.054 35.799 -2.573 2.142 -1.687 H31 LMD 68 LMD H32 H32 H 0 1 N N N 48.113 -21.460 37.503 -1.394 4.046 -0.852 H32 LMD 69 LMD H33 H33 H 0 1 N N N 45.600 -21.799 35.150 -3.995 2.484 0.996 H33 LMD 70 LMD H34 H34 H 0 1 N N N 47.557 -20.737 34.452 -4.821 3.837 -0.794 H34 LMD 71 LMD H35 H35 H 0 1 N N N 44.554 -24.495 35.429 -3.171 0.177 1.673 H35 LMD 72 LMD H36 H36 H 0 1 N N N 44.980 -26.081 33.515 -4.426 -1.842 0.874 H36 LMD 73 LMD H37 H37 H 0 1 N N N 46.571 -26.481 34.247 -3.351 -1.913 -0.543 H37 LMD 74 LMD H38 H38 H 0 1 N N N 44.914 -27.984 34.824 -2.561 -3.287 1.244 H38 LMD 75 LMD H39 H39 H 0 1 N N N 46.980 -24.063 33.634 -4.295 0.342 -1.161 H39 LMD 76 LMD H40 H40 H 0 1 N N N 45.839 -21.566 32.889 -6.555 1.520 -0.901 H40 LMD 77 LMD H41 H41 H 0 1 N N N 46.210 -21.690 29.263 -5.936 -1.964 -0.083 H41 LMD 78 LMD H42 H42 H 0 1 N N N 48.172 -21.269 31.565 -6.956 -3.839 -1.410 H42 LMD 79 LMD H43 H43 H 0 1 N N N 48.167 -20.221 30.106 -7.588 -2.635 -2.559 H43 LMD 80 LMD H44 H44 H 0 1 N N N 49.604 -22.027 29.909 -5.464 -3.488 -3.242 H44 LMD 81 LMD H45 H45 H 0 1 N N N 45.819 -19.901 31.708 -8.938 -1.769 -0.605 H45 LMD 82 LMD H46 H46 H 0 1 N N N 45.061 -18.439 30.079 -8.958 -3.307 1.223 H46 LMD 83 LMD H47 H47 H 0 1 N N N 43.831 -21.337 29.901 -7.278 -0.952 1.825 H47 LMD 84 LMD H48 H48 H 0 1 N N N 42.264 -19.888 30.832 -9.420 -0.163 2.528 H48 LMD 85 LMD H49 H49 H 0 1 N N N 43.731 -20.844 32.888 -8.793 0.742 -0.216 H49 LMD 86 LMD H50 H50 H 0 1 N N N 42.692 -22.920 32.800 -7.784 2.485 1.070 H50 LMD 87 # # 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 LMD O4 C4 SING N N 1 LMD O6 C6 SING N N 2 LMD C5 C6 SING N N 3 LMD C5 C4 SING N N 4 LMD C5 O5 SING N N 5 LMD C4 C3 SING N N 6 LMD C3 O3 SING N N 7 LMD C3 C2 SING N N 8 LMD O5 C1 SING N N 9 LMD O2 C2 SING N N 10 LMD C2 C1 SING N N 11 LMD C1 O1 SING N N 12 LMD O1 CAP SING N N 13 LMD OAU CAO SING N N 14 LMD CAP CAO SING N N 15 LMD CAP CAQ SING N N 16 LMD CAR CAQ SING N N 17 LMD CAR OAW SING N N 18 LMD CAO CAN SING N N 19 LMD CAQ OAV SING N N 20 LMD CAN OAT SING N N 21 LMD CAN CAM SING N N 22 LMD OAV CAM SING N N 23 LMD CAM OAS SING N N 24 LMD OAS CAX SING N N 25 LMD CAX CAY SING N N 26 LMD CAY CAZ SING N N 27 LMD CAZ CBA SING N N 28 LMD CBA CBB SING N N 29 LMD CBB CBC SING N N 30 LMD CBC CBD SING N N 31 LMD CBD CBE SING N N 32 LMD CBE CBF SING N N 33 LMD CBF CBG SING N N 34 LMD CBG CBH SING N N 35 LMD CBH CBI SING N N 36 LMD CBI CBJ SING N N 37 LMD CBJ CBK SING N N 38 LMD CBK H1 SING N N 39 LMD CBK H2 SING N N 40 LMD CBK H3 SING N N 41 LMD CBJ H4 SING N N 42 LMD CBJ H5 SING N N 43 LMD CBI H6 SING N N 44 LMD CBI H7 SING N N 45 LMD CBH H8 SING N N 46 LMD CBH H9 SING N N 47 LMD CBG H10 SING N N 48 LMD CBG H11 SING N N 49 LMD CBF H12 SING N N 50 LMD CBF H13 SING N N 51 LMD CBE H14 SING N N 52 LMD CBE H15 SING N N 53 LMD CBD H16 SING N N 54 LMD CBD H17 SING N N 55 LMD CBC H18 SING N N 56 LMD CBC H19 SING N N 57 LMD CBB H20 SING N N 58 LMD CBB H21 SING N N 59 LMD CBA H22 SING N N 60 LMD CBA H23 SING N N 61 LMD CAZ H24 SING N N 62 LMD CAZ H25 SING N N 63 LMD CAY H26 SING N N 64 LMD CAY H27 SING N N 65 LMD CAX H28 SING N N 66 LMD CAX H29 SING N N 67 LMD CAM H30 SING N N 68 LMD CAN H31 SING N N 69 LMD OAT H32 SING N N 70 LMD CAO H33 SING N N 71 LMD OAU H34 SING N N 72 LMD CAQ H35 SING N N 73 LMD CAR H36 SING N N 74 LMD CAR H37 SING N N 75 LMD OAW H38 SING N N 76 LMD CAP H39 SING N N 77 LMD C1 H40 SING N N 78 LMD C5 H41 SING N N 79 LMD C6 H42 SING N N 80 LMD C6 H43 SING N N 81 LMD O6 H44 SING N N 82 LMD C4 H45 SING N N 83 LMD O4 H46 SING N N 84 LMD C3 H47 SING N N 85 LMD O3 H48 SING N N 86 LMD C2 H49 SING N N 87 LMD O2 H50 SING N N 88 # # 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 LMD SMILES ACDLabs 12.01 "O(CCCCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO" LMD InChI InChI 1.03 "InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-25-23(33)21(31)24(18(16-28)36-25)37-26-22(32)20(30)19(29)17(15-27)35-26/h17-33H,2-16H2,1H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-/m1/s1" LMD InChIKey InChI 1.03 UKPROSIGWJBJGA-IWODYCRQSA-N LMD SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" LMD SMILES CACTVS 3.370 "CCCCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" LMD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O" LMD SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)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 LMD "SYSTEMATIC NAME" ACDLabs 12.01 "tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" LMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-tetradecoxy-oxan-3-yl]oxy-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LMD "Create component" 2012-06-06 RCSB LMD "Modify synonyms" 2012-06-07 RCSB LMD "Initial release" 2012-08-24 RCSB LMD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LMD _pdbx_chem_comp_synonyms.name n-Tetradecyl-b-D-maltopyranosid _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##