data_LSM # _chem_comp.id LSM _chem_comp.name "dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside" _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C24 H46 O10 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DODECYL-BETA-D-SELENOMALTOSIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 573.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSM _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 3B29 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LSM SE SE SE 0 0 N N N 82.515 61.270 6.730 -0.631 -2.296 -0.589 SE LSM 1 LSM C1 C1 C 0 1 N N N 84.301 60.831 6.080 -1.934 -1.070 0.210 C1 LSM 2 LSM C2 C2 C 0 1 N N N 84.958 59.861 7.066 -3.330 -1.384 -0.333 C2 LSM 3 LSM C3 C3 C 0 1 N N N 83.994 58.741 7.463 -4.347 -0.426 0.291 C3 LSM 4 LSM C4 C4 C 0 1 N N N 84.712 57.391 7.521 -5.742 -0.740 -0.252 C4 LSM 5 LSM C5 C5 C 0 1 N N N 83.779 56.249 7.111 -6.760 0.217 0.372 C5 LSM 6 LSM C6 C6 C 0 1 N N N 84.578 55.020 6.670 -8.155 -0.096 -0.172 C6 LSM 7 LSM C7 C7 C 0 1 N N N 84.104 54.516 5.303 -9.172 0.861 0.452 C7 LSM 8 LSM C8 C8 C 0 1 N N N 85.180 53.665 4.619 -10.568 0.548 -0.091 C8 LSM 9 LSM C9 C9 C 0 1 N N N 85.102 53.792 3.094 -11.585 1.505 0.533 C9 LSM 10 LSM "C1'" "C1'" C 0 1 N N S 81.805 62.192 5.155 1.027 -1.687 0.261 "C1'" LSM 11 LSM C1B C1B C 0 1 N N R 82.346 64.565 0.601 6.037 -0.230 -0.073 C1B LSM 12 LSM O1B O1B O 0 1 N N N 81.442 63.675 1.274 4.833 -0.017 0.667 O1B LSM 13 LSM "C2'" "C2'" C 0 1 N N R 82.590 63.486 4.897 2.199 -2.535 -0.240 "C2'" LSM 14 LSM "O2'" "O2'" O 0 1 N N N 82.329 64.417 5.953 1.999 -3.898 0.142 "O2'" LSM 15 LSM C2B C2B C 0 1 N N R 81.595 65.823 0.139 7.244 0.074 0.818 C2B LSM 16 LSM O2B O2B O 0 1 N N N 80.828 66.352 1.226 7.196 -0.749 1.985 O2B LSM 17 LSM "C3'" "C3'" C 0 1 N N R 82.213 64.133 3.556 3.498 -2.014 0.383 "C3'" LSM 18 LSM "O3'" "O3'" O 0 1 N N N 83.210 65.099 3.207 4.606 -2.753 -0.135 "O3'" LSM 19 LSM C3B C3B C 0 1 N N S 80.667 65.521 -1.041 7.206 1.549 1.230 C3B LSM 20 LSM O3B O3B O 0 1 N N N 80.193 66.747 -1.604 8.368 1.860 2.001 O3B LSM 21 LSM "C4'" "C4'" C 0 1 N N S 82.080 63.099 2.429 3.661 -0.532 0.031 "C4'" LSM 22 LSM O4B O4B O 0 1 N N N 80.476 64.331 -3.141 7.071 3.795 0.342 O4B LSM 23 LSM C4B C4B C 0 1 N N S 81.397 64.712 -2.114 7.180 2.420 -0.030 C4B LSM 24 LSM "C5'" "C5'" C 0 1 N N R 81.235 61.926 2.898 2.433 0.239 0.521 "C5'" LSM 25 LSM "O5'" "O5'" O 0 1 N N N 81.881 61.311 4.019 1.257 -0.316 -0.072 "O5'" LSM 26 LSM C5B C5B C 0 1 N N R 82.038 63.467 -1.497 5.975 2.025 -0.888 C5B LSM 27 LSM O5B O5B O 0 1 N N N 82.984 63.890 -0.505 6.056 0.635 -1.211 O5B LSM 28 LSM "C6'" "C6'" C 0 1 N N N 81.088 60.911 1.762 2.560 1.710 0.121 "C6'" LSM 29 LSM "O6'" "O6'" O 0 1 N N N 79.970 60.059 2.023 1.461 2.447 0.660 "O6'" LSM 30 LSM C6B C6B C 0 1 N N N 82.770 62.654 -2.568 5.975 2.849 -2.178 C6B LSM 31 LSM O6B O6B O 0 1 N N N 81.914 61.608 -3.048 4.790 2.565 -2.924 O6B LSM 32 LSM H1 H1 H 0 1 N N N 84.230 60.361 5.088 -1.930 -1.192 1.294 H1 LSM 33 LSM H1A H1A H 0 1 N N N 84.904 61.748 6.004 -1.669 -0.043 -0.041 H1A LSM 34 LSM H2 H2 H 0 1 N N N 85.845 59.416 6.591 -3.333 -1.262 -1.416 H2 LSM 35 LSM H2A H2A H 0 1 N N N 85.252 60.415 7.969 -3.595 -2.411 -0.082 H2A LSM 36 LSM H3 H3 H 0 1 N N N 83.575 58.965 8.455 -4.343 -0.548 1.374 H3 LSM 37 LSM H3A H3A H 0 1 N N N 83.187 58.684 6.718 -4.081 0.600 0.040 H3A LSM 38 LSM H4 H4 H 0 1 N N N 85.570 57.414 6.833 -5.746 -0.618 -1.336 H4 LSM 39 LSM H4A H4A H 0 1 N N N 85.058 57.216 8.550 -6.008 -1.767 -0.001 H4A LSM 40 LSM H5 H5 H 0 1 N N N 83.149 55.976 7.970 -6.756 0.095 1.455 H5 LSM 41 LSM H5A H5A H 0 1 N N N 83.149 56.585 6.274 -6.494 1.244 0.121 H5A LSM 42 LSM H6 H6 H 0 1 N N N 85.642 55.292 6.601 -8.159 0.026 -1.255 H6 LSM 43 LSM H6A H6A H 0 1 N N N 84.441 54.220 7.412 -8.421 -1.123 0.079 H6A LSM 44 LSM H7 H7 H 0 1 N N N 83.202 53.903 5.443 -9.169 0.739 1.536 H7 LSM 45 LSM H7A H7A H 0 1 N N N 83.876 55.382 4.664 -8.907 1.888 0.201 H7A LSM 46 LSM H8 H8 H 0 1 N N N 86.170 54.006 4.954 -10.572 0.669 -1.174 H8 LSM 47 LSM H8A H8A H 0 1 N N N 85.030 52.611 4.897 -10.833 -0.479 0.160 H8A LSM 48 LSM H9 H9 H 0 1 N N N 84.025 53.809 2.869 -11.582 1.383 1.616 H9 LSM 49 LSM H9A H9A H 0 1 N N N 85.617 54.737 2.865 -11.320 2.532 0.282 H9A LSM 50 LSM "H1'" "H1'" H 0 1 N N N 80.753 62.464 5.328 0.939 -1.789 1.342 "H1'" LSM 51 LSM H1B H1B H 0 1 N N N 83.136 64.878 1.299 6.081 -1.267 -0.404 H1B LSM 52 LSM "H2'" "H2'" H 0 1 N N N 83.658 63.226 4.860 2.261 -2.466 -1.326 "H2'" LSM 53 LSM "HO2'" "HO2'" H 0 0 N N N 82.814 65.219 5.796 1.191 -4.291 -0.213 "HO2'" LSM 54 LSM H2B H2B H 0 1 N N N 82.340 66.561 -0.191 8.163 -0.127 0.267 H2B LSM 55 LSM HO2B HO2B H 0 0 N N N 80.365 67.130 0.938 7.212 -1.698 1.798 HO2B LSM 56 LSM "H3'" "H3'" H 0 1 N N N 81.231 64.615 3.676 3.456 -2.131 1.466 "H3'" LSM 57 LSM "HO3'" "HO3'" H 0 0 N N N 82.983 65.504 2.378 4.564 -3.702 0.045 "HO3'" LSM 58 LSM H3B H3B H 0 1 N N N 79.817 64.927 -0.674 6.312 1.739 1.824 H3B LSM 59 LSM HO3B HO3B H 0 0 N N N 79.617 66.558 -2.336 8.453 1.340 2.812 HO3B LSM 60 LSM "H4'" "H4'" H 0 1 N N N 83.093 62.764 2.162 3.755 -0.422 -1.049 "H4'" LSM 61 LSM HO4B HO4B H 0 0 N N N 80.932 63.829 -3.806 7.800 4.112 0.892 HO4B LSM 62 LSM H4B H4B H 0 1 N N N 82.191 65.335 -2.552 8.098 2.267 -0.598 H4B LSM 63 LSM "H5'" "H5'" H 0 1 N N N 80.235 62.278 3.192 2.364 0.162 1.606 "H5'" LSM 64 LSM H5B H5B H 0 1 N N N 81.255 62.838 -1.049 5.056 2.217 -0.334 H5B LSM 65 LSM "H6'" "H6'" H 0 1 N N N 80.928 61.444 0.813 3.495 2.113 0.511 "H6'" LSM 66 LSM "H6'A" "H6'A" H 0 0 N N N 82.003 60.304 1.693 2.555 1.792 -0.966 "H6'A" LSM 67 LSM "HO6'" "HO6'" H 0 0 N N N 79.880 59.429 1.317 1.477 3.390 0.445 "HO6'" LSM 68 LSM H6B H6B H 0 1 N N N 83.045 63.314 -3.404 6.004 3.910 -1.931 H6B LSM 69 LSM H6BA H6BA H 0 0 N N N 83.679 62.212 -2.134 6.850 2.591 -2.774 H6BA LSM 70 LSM HO6B HO6B H 0 0 N N N 82.370 61.105 -3.712 4.723 3.054 -3.756 HO6B LSM 71 LSM C10 C10 C 0 1 N N N 85.694 52.772 2.103 -12.981 1.191 -0.010 C10 LSM 72 LSM C11 C11 C 0 1 N N N 85.403 52.903 0.597 -13.998 2.148 0.614 C11 LSM 73 LSM C12 C12 C 0 1 N N N 85.994 51.884 -0.394 -15.393 1.835 0.070 C12 LSM 74 LSM H10 H10 H 0 1 N N N 86.787 52.842 2.210 -12.984 1.313 -1.094 H10 LSM 75 LSM H10A H10A H 0 0 N N N 85.301 51.790 2.405 -13.246 0.164 0.241 H10A LSM 76 LSM H11 H11 H 0 1 N N N 84.310 52.833 0.491 -13.994 2.027 1.697 H11 LSM 77 LSM H11A H11A H 0 0 N N N 85.796 53.885 0.295 -13.732 3.175 0.363 H11A LSM 78 LSM H12 H12 H 0 1 N N N 85.678 52.140 -1.416 -16.118 2.517 0.515 H12 LSM 79 LSM H12A H12A H 0 0 N N N 87.092 51.908 -0.333 -15.397 1.957 -1.013 H12A LSM 80 LSM H12B H12B H 0 0 N N N 85.634 50.876 -0.141 -15.659 0.808 0.321 H12B LSM 81 # # 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 LSM SE C1 SING N N 1 LSM SE "C1'" SING N N 2 LSM C1 C2 SING N N 3 LSM C1 H1 SING N N 4 LSM C1 H1A SING N N 5 LSM C2 C3 SING N N 6 LSM C2 H2 SING N N 7 LSM C2 H2A SING N N 8 LSM C3 C4 SING N N 9 LSM C3 H3 SING N N 10 LSM C3 H3A SING N N 11 LSM C4 C5 SING N N 12 LSM C4 H4 SING N N 13 LSM C4 H4A SING N N 14 LSM C5 C6 SING N N 15 LSM C5 H5 SING N N 16 LSM C5 H5A SING N N 17 LSM C6 C7 SING N N 18 LSM C6 H6 SING N N 19 LSM C6 H6A SING N N 20 LSM C7 C8 SING N N 21 LSM C7 H7 SING N N 22 LSM C7 H7A SING N N 23 LSM C8 C9 SING N N 24 LSM C8 H8 SING N N 25 LSM C8 H8A SING N N 26 LSM C9 H9 SING N N 27 LSM C9 H9A SING N N 28 LSM "C1'" "C2'" SING N N 29 LSM "C1'" "O5'" SING N N 30 LSM "C1'" "H1'" SING N N 31 LSM C1B O1B SING N N 32 LSM C1B C2B SING N N 33 LSM C1B O5B SING N N 34 LSM C1B H1B SING N N 35 LSM O1B "C4'" SING N N 36 LSM "C2'" "O2'" SING N N 37 LSM "C2'" "C3'" SING N N 38 LSM "C2'" "H2'" SING N N 39 LSM "O2'" "HO2'" SING N N 40 LSM C2B O2B SING N N 41 LSM C2B C3B SING N N 42 LSM C2B H2B SING N N 43 LSM O2B HO2B SING N N 44 LSM "C3'" "O3'" SING N N 45 LSM "C3'" "C4'" SING N N 46 LSM "C3'" "H3'" SING N N 47 LSM "O3'" "HO3'" SING N N 48 LSM C3B O3B SING N N 49 LSM C3B C4B SING N N 50 LSM C3B H3B SING N N 51 LSM O3B HO3B SING N N 52 LSM "C4'" "C5'" SING N N 53 LSM "C4'" "H4'" SING N N 54 LSM O4B C4B SING N N 55 LSM O4B HO4B SING N N 56 LSM C4B C5B SING N N 57 LSM C4B H4B SING N N 58 LSM "C5'" "O5'" SING N N 59 LSM "C5'" "C6'" SING N N 60 LSM "C5'" "H5'" SING N N 61 LSM C5B O5B SING N N 62 LSM C5B C6B SING N N 63 LSM C5B H5B SING N N 64 LSM "C6'" "O6'" SING N N 65 LSM "C6'" "H6'" SING N N 66 LSM "C6'" "H6'A" SING N N 67 LSM "O6'" "HO6'" SING N N 68 LSM C6B O6B SING N N 69 LSM C6B H6B SING N N 70 LSM C6B H6BA SING N N 71 LSM O6B HO6B SING N N 72 LSM C9 C10 SING N N 73 LSM C10 C11 SING N N 74 LSM C11 C12 SING N N 75 LSM C10 H10 SING N N 76 LSM C10 H10A SING N N 77 LSM C11 H11 SING N N 78 LSM C11 H11A SING N N 79 LSM C12 H12 SING N N 80 LSM C12 H12A SING N N 81 LSM C12 H12B SING N N 82 # # 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 LSM SMILES ACDLabs 12.01 "O(C1C(OC([Se]CCCCCCCCCCCC)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO" LSM InChI InChI 1.03 "InChI=1S/C24H46O10Se/c1-2-3-4-5-6-7-8-9-10-11-12-35-24-21(31)19(29)22(16(14-26)33-24)34-23-20(30)18(28)17(27)15(13-25)32-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24+/m1/s1" LSM InChIKey InChI 1.03 MEIBWTYMLPEGMV-ALYNCGSASA-N LSM SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCC[Se][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" LSM SMILES CACTVS 3.370 "CCCCCCCCCCCC[Se][CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" LSM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCC[Se][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" LSM SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCC[Se]C1C(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 LSM "SYSTEMATIC NAME" ACDLabs 12.01 "dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside" LSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecylselanyl-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)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 LSM "Create component" 2011-08-09 PDBJ LSM "Modify atom id" 2011-09-06 PDBJ LSM "Modify atom id" 2011-09-07 PDBJ LSM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LSM _pdbx_chem_comp_synonyms.name DODECYL-BETA-D-SELENOMALTOSIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##