data_6UZ # _chem_comp.id 6UZ _chem_comp.name omega-undecylenyl-beta-D-maltopyranoside _chem_comp.type non-polymer _chem_comp.pdbx_type ATOMS _chem_comp.formula "C23 H42 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl )-6-undec-10-enoxy-oxan-3-yl]oxy-oxane-3,4,5-triol ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-29 _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 494.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UZ _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 5KLU _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 6UZ C2 C1 C 0 1 N N R -28.235 8.501 -5.615 6.518 -0.801 0.412 C2 6UZ 1 6UZ C4 C2 C 0 1 N N S -27.769 9.163 -3.360 6.785 1.657 0.083 C4 6UZ 2 6UZ C5 C3 C 0 1 N N R -26.689 8.084 -3.140 5.480 1.643 -0.718 C5 6UZ 3 6UZ C6 C4 C 0 1 N N N -26.803 7.628 -1.800 5.534 2.722 -1.801 C6 6UZ 4 6UZ O2 O1 O 0 1 N N N -27.718 9.820 -6.066 6.410 -1.846 1.380 O2 6UZ 5 6UZ O4 O2 O 0 1 N N N -27.135 10.313 -3.924 6.927 2.918 0.741 O4 6UZ 6 6UZ C1 C5 C 0 1 N N R -27.120 7.511 -5.542 5.224 -0.721 -0.402 C1 6UZ 7 6UZ C3 C6 C 0 1 N N S -28.823 8.674 -4.314 6.748 0.535 1.125 C3 6UZ 8 6UZ O1 O3 O 0 1 N N N -25.944 8.143 -5.992 4.120 -0.504 0.480 O1 6UZ 9 6UZ O3 O4 O 0 1 N N N -29.338 7.375 -3.856 7.991 0.495 1.827 O3 6UZ 10 6UZ O5 O5 O 0 1 N N N -26.936 6.955 -4.168 5.312 0.362 -1.330 O5 6UZ 11 6UZ O6 O6 O 0 1 N N N -27.036 8.734 -1.021 4.273 2.787 -2.472 O6 6UZ 12 6UZ "C1'" C7 C 0 1 N N R -22.732 6.472 -8.070 0.075 -1.473 0.107 "C1'" 6UZ 13 6UZ "C2'" C8 C 0 1 N N R -24.096 5.785 -8.209 1.059 -2.352 -0.669 "C2'" 6UZ 14 6UZ "C3'" C9 C 0 1 N N R -25.197 6.672 -7.731 2.463 -2.174 -0.082 "C3'" 6UZ 15 6UZ "C4'" C10 C 0 1 N N S -24.930 7.149 -6.355 2.842 -0.691 -0.132 "C4'" 6UZ 16 6UZ "C5'" C11 C 0 1 N N R -23.577 7.888 -6.367 1.789 0.123 0.623 "C5'" 6UZ 17 6UZ "C6'" C12 C 0 1 N N N -23.352 8.657 -5.099 2.129 1.612 0.526 "C6'" 6UZ 18 6UZ "O1'" O7 O 0 1 N N N -21.687 5.655 -8.497 -1.227 -1.590 -0.471 "O1'" 6UZ 19 6UZ "O3'" O8 O 0 1 N N N -26.553 6.066 -7.925 3.401 -2.934 -0.846 "O3'" 6UZ 20 6UZ "O5'" O9 O 0 1 N N N -22.484 6.953 -6.666 0.503 -0.111 0.045 "O5'" 6UZ 21 6UZ "O6'" O10 O 0 1 N N N -22.995 7.815 -4.056 1.201 2.364 1.310 "O6'" 6UZ 22 6UZ "O2'" O11 O 0 1 N N N -24.349 5.470 -9.603 0.665 -3.721 -0.561 "O2'" 6UZ 23 6UZ CA C13 C 0 1 N N N -20.604 6.331 -9.167 -2.247 -0.894 0.248 CA 6UZ 24 6UZ CB C14 C 0 1 N N N -19.246 5.571 -8.895 -3.591 -1.088 -0.457 CB 6UZ 25 6UZ CC C15 C 0 1 N N N -18.318 6.605 -8.148 -4.683 -0.343 0.313 CC 6UZ 26 6UZ CD C16 C 0 1 N N N -17.044 5.918 -7.591 -6.027 -0.537 -0.393 CD 6UZ 27 6UZ CF C17 C 0 1 N N N -15.853 6.865 -7.796 -7.119 0.208 0.378 CF 6UZ 28 6UZ CG C18 C 0 1 N N N -14.888 6.742 -6.581 -8.463 0.015 -0.328 CG 6UZ 29 6UZ CH C19 C 0 1 N N N -13.433 7.168 -7.073 -9.555 0.759 0.442 CH 6UZ 30 6UZ CI C20 C 0 1 N N N -12.432 6.926 -5.941 -10.899 0.566 -0.263 CI 6UZ 31 6UZ CJ C21 C 0 1 N N N -11.832 5.491 -6.089 -11.991 1.311 0.507 CJ 6UZ 32 6UZ CK C22 C 0 1 N N N -10.631 5.378 -5.136 -13.315 1.120 -0.188 CK 6UZ 33 6UZ CL C23 C 0 1 N N N -10.774 5.551 -3.822 -14.339 0.642 0.474 CL 6UZ 34 6UZ H1 H1 H 0 1 N N N -28.993 8.143 -6.327 7.356 -1.007 -0.255 H1 6UZ 35 6UZ H2 H2 H 0 1 N N N -28.232 9.410 -2.393 7.627 1.502 -0.591 H2 6UZ 36 6UZ H3 H3 H 0 1 N N N -25.697 8.524 -3.321 4.641 1.839 -0.050 H3 6UZ 37 6UZ H4 H4 H 0 1 N N N -27.640 6.920 -1.711 5.751 3.687 -1.342 H4 6UZ 38 6UZ H5 H5 H 0 1 N N N -25.871 7.135 -1.488 6.316 2.477 -2.520 H5 6UZ 39 6UZ H6 H6 H 0 1 N N N -28.434 10.443 -6.109 6.259 -2.722 0.998 H6 6UZ 40 6UZ H7 H7 H 0 1 N N N -26.466 10.631 -3.329 7.734 2.997 1.268 H7 6UZ 41 6UZ H8 H8 H 0 1 N N N -27.361 6.677 -6.217 5.078 -1.654 -0.945 H8 6UZ 42 6UZ H9 H9 H 0 1 N N N -29.643 9.406 -4.359 5.937 0.717 1.829 H9 6UZ 43 6UZ H10 H10 H 0 1 N N N -29.730 7.474 -2.996 8.041 -0.199 2.500 H10 6UZ 44 6UZ H11 H11 H 0 1 N N N -27.119 8.470 -0.112 4.235 3.452 -3.173 H11 6UZ 45 6UZ H12 H12 H 0 1 N N N -22.761 7.363 -8.714 0.041 -1.797 1.147 H12 6UZ 46 6UZ H13 H13 H 0 1 N N N -24.089 4.861 -7.612 1.064 -2.055 -1.718 H13 6UZ 47 6UZ H14 H14 H 0 1 N N N -25.169 7.564 -8.375 2.471 -2.518 0.953 H14 6UZ 48 6UZ H15 H15 H 0 1 N N N -24.906 6.314 -5.639 2.884 -0.361 -1.170 H15 6UZ 49 6UZ H16 H16 H 0 1 N N N -23.623 8.619 -7.187 1.778 -0.180 1.670 H16 6UZ 50 6UZ H17 H17 H 0 1 N N N -22.546 9.388 -5.261 3.139 1.779 0.900 H17 6UZ 51 6UZ H18 H18 H 0 1 N N N -24.279 9.186 -4.831 2.069 1.931 -0.515 H18 6UZ 52 6UZ H19 H19 H 0 1 N N N -27.217 6.666 -7.607 3.217 -3.884 -0.864 H19 6UZ 53 6UZ H20 H20 H 0 1 N N N -22.859 8.327 -3.267 1.356 3.319 1.295 H20 6UZ 54 6UZ H21 H21 H 0 1 N N N -25.195 5.045 -9.684 -0.217 -3.905 -0.910 H21 6UZ 55 6UZ H22 H22 H 0 1 N N N -20.528 7.361 -8.789 -2.309 -1.288 1.262 H22 6UZ 56 6UZ H23 H23 H 0 1 N N N -20.800 6.351 -10.249 -2.005 0.168 0.285 H23 6UZ 57 6UZ H24 H24 H 0 1 N N N -19.421 4.687 -8.264 -3.529 -0.694 -1.472 H24 6UZ 58 6UZ H25 H25 H 0 1 N N N -18.785 5.258 -9.844 -3.832 -2.150 -0.494 H25 6UZ 59 6UZ H26 H26 H 0 1 N N N -18.020 7.394 -8.854 -4.745 -0.737 1.327 H26 6UZ 60 6UZ H27 H27 H 0 1 N N N -18.878 7.052 -7.313 -4.442 0.719 0.350 H27 6UZ 61 6UZ H28 H28 H 0 1 N N N -17.173 5.710 -6.519 -5.964 -0.143 -1.407 H28 6UZ 62 6UZ H29 H29 H 0 1 N N N -16.865 4.975 -8.128 -6.268 -1.599 -0.429 H29 6UZ 63 6UZ H30 H30 H 0 1 N N N -15.320 6.592 -8.719 -7.181 -0.186 1.392 H30 6UZ 64 6UZ H31 H31 H 0 1 N N N -16.215 7.901 -7.875 -6.878 1.270 0.414 H31 6UZ 65 6UZ H32 H32 H 0 1 N N N -15.219 7.408 -5.770 -8.401 0.408 -1.342 H32 6UZ 66 6UZ H33 H33 H 0 1 N N N -14.872 5.703 -6.219 -8.704 -1.048 -0.365 H33 6UZ 67 6UZ H34 H34 H 0 1 N N N -13.150 6.567 -7.950 -9.617 0.366 1.457 H34 6UZ 68 6UZ H35 H35 H 0 1 N N N -13.433 8.234 -7.343 -9.314 1.822 0.479 H35 6UZ 69 6UZ H36 H36 H 0 1 N N N -11.624 7.671 -5.998 -10.837 0.960 -1.278 H36 6UZ 70 6UZ H37 H37 H 0 1 N N N -12.944 7.013 -4.971 -11.140 -0.496 -0.300 H37 6UZ 71 6UZ H38 H38 H 0 1 N N N -12.591 4.740 -5.824 -12.053 0.917 1.522 H38 6UZ 72 6UZ H39 H39 H 0 1 N N N -11.502 5.329 -7.126 -11.750 2.373 0.544 H39 6UZ 73 6UZ H40 H40 H 0 1 N N N -9.654 5.154 -5.538 -13.419 1.377 -1.231 H40 6UZ 74 6UZ H41 H41 H 0 1 N N N -9.917 5.467 -3.170 -14.235 0.384 1.518 H41 6UZ 75 6UZ H42 H42 H 0 1 N N N -11.747 5.775 -3.410 -15.288 0.505 -0.024 H42 6UZ 76 # # 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 6UZ "O2'" "C2'" SING N N 1 6UZ CA CB SING N N 2 6UZ CA "O1'" SING N N 3 6UZ CB CC SING N N 4 6UZ "O1'" "C1'" SING N N 5 6UZ "C2'" "C1'" SING N N 6 6UZ "C2'" "C3'" SING N N 7 6UZ CC CD SING N N 8 6UZ "C1'" "O5'" SING N N 9 6UZ "O3'" "C3'" SING N N 10 6UZ CF CD SING N N 11 6UZ CF CG SING N N 12 6UZ "C3'" "C4'" SING N N 13 6UZ CH CG SING N N 14 6UZ CH CI SING N N 15 6UZ "O5'" "C5'" SING N N 16 6UZ "C5'" "C4'" SING N N 17 6UZ "C5'" "C6'" SING N N 18 6UZ "C4'" O1 SING N N 19 6UZ CJ CI SING N N 20 6UZ CJ CK SING N N 21 6UZ O2 C2 SING N N 22 6UZ O1 C1 SING N N 23 6UZ C2 C1 SING N N 24 6UZ C2 C3 SING N N 25 6UZ C1 O5 SING N N 26 6UZ CK CL DOUB N N 27 6UZ "C6'" "O6'" SING N N 28 6UZ C3 O3 SING N N 29 6UZ C3 C4 SING N N 30 6UZ O5 C5 SING N N 31 6UZ O4 C4 SING N N 32 6UZ C4 C5 SING N N 33 6UZ C5 C6 SING N N 34 6UZ C6 O6 SING N N 35 6UZ C2 H1 SING N N 36 6UZ C4 H2 SING N N 37 6UZ C5 H3 SING N N 38 6UZ C6 H4 SING N N 39 6UZ C6 H5 SING N N 40 6UZ O2 H6 SING N N 41 6UZ O4 H7 SING N N 42 6UZ C1 H8 SING N N 43 6UZ C3 H9 SING N N 44 6UZ O3 H10 SING N N 45 6UZ O6 H11 SING N N 46 6UZ "C1'" H12 SING N N 47 6UZ "C2'" H13 SING N N 48 6UZ "C3'" H14 SING N N 49 6UZ "C4'" H15 SING N N 50 6UZ "C5'" H16 SING N N 51 6UZ "C6'" H17 SING N N 52 6UZ "C6'" H18 SING N N 53 6UZ "O3'" H19 SING N N 54 6UZ "O6'" H20 SING N N 55 6UZ "O2'" H21 SING N N 56 6UZ CA H22 SING N N 57 6UZ CA H23 SING N N 58 6UZ CB H24 SING N N 59 6UZ CB H25 SING N N 60 6UZ CC H26 SING N N 61 6UZ CC H27 SING N N 62 6UZ CD H28 SING N N 63 6UZ CD H29 SING N N 64 6UZ CF H30 SING N N 65 6UZ CF H31 SING N N 66 6UZ CG H32 SING N N 67 6UZ CG H33 SING N N 68 6UZ CH H34 SING N N 69 6UZ CH H35 SING N N 70 6UZ CI H36 SING N N 71 6UZ CI H37 SING N N 72 6UZ CJ H38 SING N N 73 6UZ CJ H39 SING N N 74 6UZ CK H40 SING N N 75 6UZ CL H41 SING N N 76 6UZ CL H42 SING N N 77 # # 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 6UZ InChI InChI 1.03 "InChI=1S/C23H42O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h2,14-30H,1,3-13H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1" 6UZ InChIKey InChI 1.03 LFZORGOUSJSBOB-ZNGNCRBCSA-N 6UZ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCC=C)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" 6UZ SMILES CACTVS 3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)O[CH]2CO)[CH](O)[CH](O)[CH]1O" 6UZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C=CCCCCCCCCCO[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" 6UZ SMILES "OpenEye OEToolkits" 2.0.5 "C=CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id 6UZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undec-10-enoxy-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 6UZ "Create component" 2016-06-29 RCSB 6UZ "Initial release" 2017-03-22 RCSB 6UZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6UZ _pdbx_chem_comp_synonyms.name "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undec-10-enoxy-oxan-3-yl]oxy-oxane-3,4,5-triol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##