data_C6N # _chem_comp.id C6N _chem_comp.name "6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H84 O22" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-25 _chem_comp.pdbx_modified_date 2014-10-17 _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 1001.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6N _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 4RDQ _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 C6N O01 O01 O 0 1 N N N 32.116 98.367 59.517 4.459 1.139 2.929 O01 C6N 1 C6N C02 C02 C 0 1 N N N 33.257 98.823 60.200 5.471 0.701 2.020 C02 C6N 2 C6N C03 C03 C 0 1 N N R 34.000 97.634 60.777 4.983 -0.543 1.274 C03 C6N 3 C6N O04 O04 O 0 1 N N N 33.015 96.620 60.781 3.851 -0.204 0.471 O04 C6N 4 C6N C05 C05 C 0 1 N N S 35.218 97.326 59.903 6.104 -1.073 0.376 C05 C6N 5 C6N O06 O06 O 0 1 N N N 36.313 98.240 59.974 7.216 -1.467 1.183 O06 C6N 6 C6N C07 C07 C 0 1 N N R 36.565 98.847 61.227 8.468 -1.447 0.495 C07 C6N 7 C6N C08 C08 C 0 1 N N R 36.201 100.325 61.140 9.522 -2.177 1.333 C08 C6N 8 C6N O09 O09 O 0 1 N N N 37.049 101.027 60.257 9.087 -3.514 1.587 O09 C6N 9 C6N C10 C10 C 0 1 N N S 36.207 100.916 62.537 9.709 -1.438 2.661 C10 C6N 10 C6N O11 O11 O 0 1 N N N 34.905 100.830 63.064 10.743 -2.070 3.419 O11 C6N 11 C6N C12 C12 C 0 1 N N S 37.165 100.152 63.434 10.099 0.015 2.374 C12 C6N 12 C6N O13 O13 O 0 1 N N N 37.618 100.990 64.467 10.205 0.734 3.605 O13 C6N 13 C6N C14 C14 C 0 1 N N R 38.337 99.641 62.610 9.023 0.661 1.497 C14 C6N 14 C6N C15 C15 C 0 1 N N N 39.414 99.074 63.514 9.435 2.094 1.156 C15 C6N 15 C6N O16 O16 O 0 1 N N N 39.933 100.101 64.325 8.380 2.734 0.435 O16 C6N 16 C6N O17 O17 O 0 1 N N N 37.914 98.686 61.645 8.878 -0.093 0.291 O17 C6N 17 C6N C18 C18 C 0 1 N N R 35.711 95.921 60.173 5.589 -2.281 -0.412 C18 C6N 18 C6N O19 O19 O 0 1 N N N 36.777 95.586 59.320 6.606 -2.739 -1.305 O19 C6N 19 C6N C20 C20 C 0 1 N N R 34.547 94.993 59.921 4.351 -1.865 -1.212 C20 C6N 20 C6N O21 O21 O 0 1 N N N 34.981 93.658 59.951 3.818 -3.003 -1.894 O21 C6N 21 C6N C22 C22 C 0 1 N N R 33.436 95.285 60.915 3.297 -1.305 -0.252 C22 C6N 22 C6N O23 O23 O 0 1 N N N 32.336 94.455 60.601 2.161 -0.863 -0.998 O23 C6N 23 C6N C24 C24 C 0 1 N N N 31.781 93.547 61.547 1.069 -0.423 -0.187 C24 C6N 24 C6N C25 C25 C 0 1 N N N 32.334 92.123 61.459 -0.085 0.025 -1.086 C25 C6N 25 C6N C26 C26 C 0 1 N N N 31.578 91.110 62.303 -0.538 -1.148 -1.957 C26 C6N 26 C6N C27 C27 C 0 1 N N N 30.077 91.094 62.147 -1.004 -2.298 -1.062 C27 C6N 27 C6N C28 C28 C 0 1 N N N 29.745 89.800 61.435 -1.457 -3.471 -1.934 C28 C6N 28 C6N C29 C29 C 0 1 N N N 28.956 88.840 62.288 -1.924 -4.621 -1.039 C29 C6N 29 C6N C30 C30 C 0 1 N N N 28.092 88.038 61.342 -2.376 -5.794 -1.910 C30 C6N 30 C6N C31 C31 C 0 1 N N N 28.576 86.602 61.304 -1.178 -6.346 -2.686 C31 C6N 31 C6N C32 C32 C 0 1 N N N 27.638 85.713 60.516 -1.631 -7.519 -3.557 C32 C6N 32 C6N C33 C33 C 0 1 N N N 26.216 85.812 61.025 -2.213 -8.620 -2.668 C33 C6N 33 C6N C34 C34 C 0 1 N N N 25.734 87.246 61.032 -3.411 -8.068 -1.893 C34 C6N 34 C6N C35 C35 C 0 1 N N N 26.662 88.138 61.825 -2.959 -6.895 -1.021 C35 C6N 35 C6N C36 C36 C 0 1 N N N 33.641 92.202 62.215 -1.254 0.496 -0.218 C36 C6N 36 C6N O37 O37 O 0 1 N N N 34.570 91.159 62.064 -2.332 0.914 -1.057 O37 C6N 37 C6N C38 C38 C 0 1 N N R 35.896 91.647 62.180 -3.480 1.376 -0.342 C38 C6N 38 C6N C39 C39 C 0 1 N N R 36.245 92.121 63.584 -4.517 1.912 -1.332 C39 C6N 39 C6N O40 O40 O 0 1 N N N 35.652 93.346 63.942 -3.973 3.031 -2.035 O40 C6N 40 C6N C41 C41 C 0 1 N N R 37.725 92.359 63.570 -5.768 2.348 -0.563 C41 C6N 41 C6N O42 O42 O 0 1 N N N 38.086 93.112 64.701 -6.769 2.782 -1.486 O42 C6N 42 C6N C43 C43 C 0 1 N N S 38.351 90.991 63.597 -6.297 1.161 0.247 C43 C6N 43 C6N O44 O44 O 0 1 N N N 39.752 91.108 63.561 -7.422 1.576 1.023 O44 C6N 44 C6N C45 C45 C 0 1 N N R 40.221 90.852 64.865 -8.665 1.525 0.319 C45 C6N 45 C6N C46 C46 C 0 1 N N R 41.446 91.682 65.208 -9.736 2.269 1.121 C46 C6N 46 C6N O47 O47 O 0 1 N N N 41.233 93.007 64.786 -9.317 3.617 1.342 O47 C6N 47 C6N C48 C48 C 0 1 N N S 42.725 91.166 64.576 -9.936 1.566 2.467 C48 C6N 48 C6N O49 O49 O 0 1 N N N 43.721 91.082 65.567 -10.986 2.210 3.191 O49 C6N 49 C6N C50 C50 C 0 1 N N S 42.572 89.819 63.888 -10.310 0.102 2.215 C50 C6N 50 C6N O51 O51 O 0 1 N N N 42.192 90.013 62.545 -10.428 -0.582 3.464 O51 C6N 51 C6N C52 C52 C 0 1 N N R 41.589 88.881 64.580 -9.216 -0.558 1.372 C52 C6N 52 C6N C53 C53 C 0 1 N N N 42.279 88.174 65.731 -9.611 -2.004 1.065 C53 C6N 53 C6N O54 O54 O 0 1 N N N 43.500 87.637 65.290 -8.540 -2.655 0.378 O54 C6N 54 C6N O55 O55 O 0 1 N N N 40.403 89.469 65.078 -9.060 0.163 0.148 O55 C6N 55 C6N C56 C56 C 0 1 N N R 37.851 90.143 62.435 -5.191 0.654 1.176 C56 C6N 56 C6N C57 C57 C 0 1 N N N 37.428 88.783 62.958 -5.692 -0.570 1.945 C57 C6N 57 C6N O58 O58 O 0 1 N N N 38.422 87.837 62.646 -4.696 -0.983 2.884 O58 C6N 58 C6N O59 O59 O 0 1 N N N 36.811 90.702 61.637 -4.046 0.294 0.400 O59 C6N 59 C6N C60 C60 C 0 1 N N N 32.509 91.581 60.036 0.382 1.175 -1.981 C60 C6N 60 C6N C61 C61 C 0 1 N N N 31.753 92.275 58.902 0.834 2.348 -1.109 C61 C6N 61 C6N C62 C62 C 0 1 N N N 30.338 91.762 58.738 1.301 3.498 -2.004 C62 C6N 62 C6N C63 C63 C 0 1 N N N 29.606 92.430 57.594 1.754 4.671 -1.133 C63 C6N 63 C6N C64 C64 C 0 1 N N N 28.934 91.326 56.803 2.220 5.821 -2.027 C64 C6N 64 C6N C65 C65 C 0 1 N N N 28.735 91.781 55.370 3.466 5.390 -2.804 C65 C6N 65 C6N C66 C66 C 0 1 N N N 27.309 92.224 55.159 3.933 6.539 -3.699 C66 C6N 66 C6N C67 C67 C 0 1 N N N 26.458 90.981 55.241 4.267 7.756 -2.833 C67 C6N 67 C6N C68 C68 C 0 1 N N N 26.555 90.350 56.615 3.022 8.187 -2.057 C68 C6N 68 C6N C69 C69 C 0 1 N N N 27.645 90.922 57.507 2.555 7.037 -1.162 C69 C6N 69 C6N H1 H1 H 0 1 N N N 31.647 99.109 59.153 4.701 1.925 3.437 H1 C6N 70 C6N H2 H2 H 0 1 N N N 33.913 99.363 59.501 5.683 1.494 1.303 H2 C6N 71 C6N H3 H3 H 0 1 N N N 32.954 99.498 61.014 6.378 0.459 2.574 H3 C6N 72 C6N H4 H4 H 0 1 N N N 34.333 97.867 61.799 4.700 -1.311 1.994 H4 C6N 73 C6N H5 H5 H 0 1 N N N 34.856 97.331 58.864 6.416 -0.291 -0.317 H5 C6N 74 C6N H6 H6 H 0 1 N N N 35.906 98.390 61.980 8.362 -1.944 -0.469 H6 C6N 75 C6N H7 H7 H 0 1 N N N 35.170 100.386 60.762 10.468 -2.197 0.791 H7 C6N 76 C6N H8 H8 H 0 1 N N N 36.792 101.941 60.230 8.944 -4.040 0.788 H8 C6N 77 C6N H9 H9 H 0 1 N N N 36.531 101.966 62.480 8.777 -1.462 3.226 H9 C6N 78 C6N H10 H10 H 0 1 N N N 34.893 101.197 63.940 10.565 -2.996 3.631 H10 C6N 79 C6N H11 H11 H 0 1 N N N 36.633 99.287 63.856 11.057 0.039 1.855 H11 C6N 80 C6N H12 H12 H 0 1 N N N 38.217 100.509 65.026 10.866 0.376 4.213 H12 C6N 81 C6N H13 H13 H 0 1 N N N 38.770 100.505 62.084 8.075 0.673 2.034 H13 C6N 82 C6N H14 H14 H 0 1 N N N 38.982 98.287 64.150 9.633 2.644 2.076 H14 C6N 83 C6N H15 H15 H 0 1 N N N 40.221 98.648 62.900 10.336 2.077 0.542 H15 C6N 84 C6N H16 H16 H 0 1 N N N 40.608 99.747 64.892 8.572 3.648 0.185 H16 C6N 85 C6N H17 H17 H 0 1 N N N 36.016 95.841 61.227 5.324 -3.081 0.280 H17 C6N 86 C6N H18 H18 H 0 1 N N N 37.068 94.702 59.509 6.347 -3.504 -1.837 H18 C6N 87 C6N H19 H19 H 0 1 N N N 34.157 95.217 58.917 4.626 -1.101 -1.938 H19 C6N 88 C6N H20 H20 H 0 1 N N N 34.243 93.081 59.792 3.031 -2.812 -2.421 H20 C6N 89 C6N H21 H21 H 0 1 N N N 33.798 95.087 61.935 2.993 -2.083 0.448 H21 C6N 90 C6N H22 H22 H 0 1 N N N 31.987 93.934 62.556 0.737 -1.242 0.451 H22 C6N 91 C6N H23 H23 H 0 1 N N N 30.694 93.504 61.385 1.392 0.413 0.434 H23 C6N 92 C6N H24 H24 H 0 1 N N N 31.953 90.110 62.041 -1.360 -0.829 -2.597 H24 C6N 93 C6N H25 H25 H 0 1 N N N 31.803 91.320 63.359 0.295 -1.484 -2.576 H25 C6N 94 C6N H26 H26 H 0 1 N N N 29.746 91.955 61.548 -0.182 -2.617 -0.422 H26 C6N 95 C6N H27 H27 H 0 1 N N N 29.590 91.124 63.133 -1.837 -1.962 -0.444 H27 C6N 96 C6N H28 H28 H 0 1 N N N 29.155 90.036 60.537 -2.280 -3.152 -2.574 H28 C6N 97 C6N H29 H29 H 0 1 N N N 30.685 89.313 61.138 -0.624 -3.807 -2.552 H29 C6N 98 C6N H30 H30 H 0 1 N N N 28.327 89.393 63.001 -1.101 -4.940 -0.399 H30 C6N 99 C6N H31 H31 H 0 1 N N N 29.636 88.174 62.839 -2.756 -4.286 -0.421 H31 C6N 100 C6N H32 H32 H 0 1 N N N 28.164 88.470 60.333 -3.138 -5.453 -2.612 H32 C6N 101 C6N H33 H33 H 0 1 N N N 28.645 86.222 62.334 -0.763 -5.562 -3.319 H33 C6N 102 C6N H34 H34 H 0 1 N N N 29.571 86.574 60.835 -0.417 -6.687 -1.984 H34 C6N 103 C6N H35 H35 H 0 1 N N N 27.977 84.670 60.604 -2.392 -7.178 -4.259 H35 C6N 104 C6N H36 H36 H 0 1 N N N 27.661 86.018 59.459 -0.777 -7.912 -4.110 H36 C6N 105 C6N H37 H37 H 0 1 N N N 25.560 85.216 60.373 -2.536 -9.456 -3.289 H37 C6N 106 C6N H38 H38 H 0 1 N N N 26.174 85.415 62.050 -1.452 -8.961 -1.967 H38 C6N 107 C6N H39 H39 H 0 1 N N N 25.685 87.612 59.996 -4.173 -7.727 -2.595 H39 C6N 108 C6N H40 H40 H 0 1 N N N 24.731 87.284 61.482 -3.826 -8.853 -1.260 H40 C6N 109 C6N H41 H41 H 0 1 N N N 26.325 89.180 61.724 -2.198 -7.236 -0.320 H41 C6N 110 C6N H42 H42 H 0 1 N N N 26.623 87.840 62.883 -3.812 -6.502 -0.469 H42 C6N 111 C6N H43 H43 H 0 1 N N N 34.142 93.130 61.901 -1.586 -0.323 0.420 H43 C6N 112 C6N H44 H44 H 0 1 N N N 33.393 92.263 63.285 -0.931 1.332 0.403 H44 C6N 113 C6N H45 H45 H 0 1 N N N 35.958 92.543 61.545 -3.186 2.171 0.343 H45 C6N 114 C6N H46 H46 H 0 1 N N N 36.000 91.332 64.311 -4.780 1.128 -2.043 H46 C6N 115 C6N H47 H47 H 0 1 N N N 35.912 93.578 64.826 -3.175 2.827 -2.541 H47 C6N 116 C6N H48 H48 H 0 1 N N N 38.009 92.877 62.642 -5.514 3.166 0.112 H48 C6N 117 C6N H49 H49 H 0 1 N N N 39.024 93.264 64.695 -6.499 3.528 -2.038 H49 C6N 118 C6N H50 H50 H 0 1 N N N 38.049 90.495 64.531 -6.597 0.362 -0.432 H50 C6N 119 C6N H51 H51 H 0 1 N N N 39.434 91.182 65.559 -8.548 1.996 -0.657 H51 C6N 120 C6N H52 H52 H 0 1 N N N 41.575 91.662 66.300 -10.674 2.266 0.566 H52 C6N 121 C6N H53 H53 H 0 1 N N N 40.434 93.340 65.177 -9.167 4.121 0.530 H53 C6N 122 C6N H54 H54 H 0 1 N N N 43.038 91.895 63.814 -9.012 1.614 3.044 H54 C6N 123 C6N H55 H55 H 0 1 N N N 43.814 91.925 65.995 -10.818 3.144 3.380 H55 C6N 124 C6N H56 H56 H 0 1 N N N 43.557 89.329 63.907 -11.259 0.055 1.682 H56 C6N 125 C6N H57 H57 H 0 1 N N N 42.097 89.170 62.117 -11.100 -0.213 4.053 H57 C6N 126 C6N H58 H58 H 0 1 N N N 41.311 88.109 63.847 -8.276 -0.547 1.922 H58 C6N 127 C6N H59 H59 H 0 1 N N N 42.467 88.893 66.542 -9.817 -2.530 1.998 H59 C6N 128 C6N H60 H60 H 0 1 N N N 41.635 87.363 66.101 -10.503 -2.012 0.439 H60 C6N 129 C6N H61 H61 H 0 1 N N N 43.931 87.195 66.012 -8.722 -3.578 0.152 H61 C6N 130 C6N H62 H62 H 0 1 N N N 38.717 89.970 61.780 -4.919 1.440 1.881 H62 C6N 131 C6N H63 H63 H 0 1 N N N 37.297 88.833 64.049 -6.609 -0.315 2.476 H63 C6N 132 C6N H64 H64 H 0 1 N N N 36.478 88.487 62.488 -5.891 -1.382 1.246 H64 C6N 133 C6N H65 H65 H 0 1 N N N 38.161 86.984 62.972 -4.947 -1.756 3.408 H65 C6N 134 C6N H66 H66 H 0 1 N N N 32.189 90.529 60.046 1.214 0.839 -2.599 H66 C6N 135 C6N H67 H67 H 0 1 N N N 33.581 91.636 59.795 -0.441 1.494 -2.621 H67 C6N 136 C6N H68 H68 H 0 1 N N N 32.299 92.107 57.962 0.002 2.684 -0.491 H68 C6N 137 C6N H69 H69 H 0 1 N N N 31.713 93.353 59.115 1.657 2.029 -0.469 H69 C6N 138 C6N H70 H70 H 0 1 N N N 29.784 91.952 59.669 2.134 3.162 -2.622 H70 C6N 139 C6N H71 H71 H 0 1 N N N 30.376 90.679 58.548 0.479 3.817 -2.644 H71 C6N 140 C6N H72 H72 H 0 1 N N N 30.317 92.975 56.956 0.921 5.007 -0.514 H72 C6N 141 C6N H73 H73 H 0 1 N N N 28.852 93.130 57.984 2.576 4.352 -0.492 H73 C6N 142 C6N H74 H74 H 0 1 N N N 29.605 90.454 56.795 1.427 6.081 -2.728 H74 C6N 143 C6N H75 H75 H 0 1 N N N 28.961 90.947 54.689 4.259 5.129 -2.103 H75 C6N 144 C6N H76 H76 H 0 1 N N N 29.412 92.622 55.158 3.227 4.523 -3.421 H76 C6N 145 C6N H77 H77 H 0 1 N N N 27.200 92.695 54.171 4.820 6.232 -4.252 H77 C6N 146 C6N H78 H78 H 0 1 N N N 27.014 92.939 55.941 3.139 6.799 -4.400 H78 C6N 147 C6N H79 H79 H 0 1 N N N 25.410 91.248 55.040 5.061 7.496 -2.133 H79 C6N 148 C6N H80 H80 H 0 1 N N N 26.803 90.258 54.487 4.600 8.575 -3.471 H80 C6N 149 C6N H81 H81 H 0 1 N N N 25.590 90.489 57.124 3.260 9.054 -1.440 H81 C6N 150 C6N H82 H82 H 0 1 N N N 26.749 89.275 56.484 2.228 8.447 -2.758 H82 C6N 151 C6N H83 H83 H 0 1 N N N 27.239 91.814 58.006 1.668 7.345 -0.609 H83 C6N 152 C6N H84 H84 H 0 1 N N N 27.897 90.162 58.262 3.348 6.778 -0.461 H84 C6N 153 # 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 C6N C66 C67 SING N N 1 C6N C66 C65 SING N N 2 C6N C67 C68 SING N N 3 C6N C65 C64 SING N N 4 C6N C68 C69 SING N N 5 C6N C64 C69 SING N N 6 C6N C64 C63 SING N N 7 C6N C63 C62 SING N N 8 C6N C62 C61 SING N N 9 C6N C61 C60 SING N N 10 C6N O19 C18 SING N N 11 C6N O01 C02 SING N N 12 C6N C05 O06 SING N N 13 C6N C05 C18 SING N N 14 C6N C05 C03 SING N N 15 C6N C20 O21 SING N N 16 C6N C20 C18 SING N N 17 C6N C20 C22 SING N N 18 C6N O06 C07 SING N N 19 C6N C60 C25 SING N N 20 C6N C02 C03 SING N N 21 C6N O09 C08 SING N N 22 C6N C32 C33 SING N N 23 C6N C32 C31 SING N N 24 C6N O23 C22 SING N N 25 C6N O23 C24 SING N N 26 C6N C03 O04 SING N N 27 C6N O04 C22 SING N N 28 C6N C33 C34 SING N N 29 C6N C34 C35 SING N N 30 C6N C08 C07 SING N N 31 C6N C08 C10 SING N N 32 C6N C07 O17 SING N N 33 C6N C31 C30 SING N N 34 C6N C30 C35 SING N N 35 C6N C30 C29 SING N N 36 C6N C28 C27 SING N N 37 C6N C28 C29 SING N N 38 C6N C25 C24 SING N N 39 C6N C25 C36 SING N N 40 C6N C25 C26 SING N N 41 C6N O59 C38 SING N N 42 C6N O59 C56 SING N N 43 C6N O17 C14 SING N N 44 C6N O37 C38 SING N N 45 C6N O37 C36 SING N N 46 C6N C27 C26 SING N N 47 C6N C38 C39 SING N N 48 C6N C56 C57 SING N N 49 C6N C56 C43 SING N N 50 C6N C10 O11 SING N N 51 C6N C10 C12 SING N N 52 C6N O51 C50 SING N N 53 C6N C14 C12 SING N N 54 C6N C14 C15 SING N N 55 C6N O58 C57 SING N N 56 C6N C12 O13 SING N N 57 C6N C15 O16 SING N N 58 C6N O44 C43 SING N N 59 C6N O44 C45 SING N N 60 C6N C41 C39 SING N N 61 C6N C41 C43 SING N N 62 C6N C41 O42 SING N N 63 C6N C39 O40 SING N N 64 C6N C50 C48 SING N N 65 C6N C50 C52 SING N N 66 C6N C48 C46 SING N N 67 C6N C48 O49 SING N N 68 C6N C52 O55 SING N N 69 C6N C52 C53 SING N N 70 C6N O47 C46 SING N N 71 C6N C45 O55 SING N N 72 C6N C45 C46 SING N N 73 C6N O54 C53 SING N N 74 C6N O01 H1 SING N N 75 C6N C02 H2 SING N N 76 C6N C02 H3 SING N N 77 C6N C03 H4 SING N N 78 C6N C05 H5 SING N N 79 C6N C07 H6 SING N N 80 C6N C08 H7 SING N N 81 C6N O09 H8 SING N N 82 C6N C10 H9 SING N N 83 C6N O11 H10 SING N N 84 C6N C12 H11 SING N N 85 C6N O13 H12 SING N N 86 C6N C14 H13 SING N N 87 C6N C15 H14 SING N N 88 C6N C15 H15 SING N N 89 C6N O16 H16 SING N N 90 C6N C18 H17 SING N N 91 C6N O19 H18 SING N N 92 C6N C20 H19 SING N N 93 C6N O21 H20 SING N N 94 C6N C22 H21 SING N N 95 C6N C24 H22 SING N N 96 C6N C24 H23 SING N N 97 C6N C26 H24 SING N N 98 C6N C26 H25 SING N N 99 C6N C27 H26 SING N N 100 C6N C27 H27 SING N N 101 C6N C28 H28 SING N N 102 C6N C28 H29 SING N N 103 C6N C29 H30 SING N N 104 C6N C29 H31 SING N N 105 C6N C30 H32 SING N N 106 C6N C31 H33 SING N N 107 C6N C31 H34 SING N N 108 C6N C32 H35 SING N N 109 C6N C32 H36 SING N N 110 C6N C33 H37 SING N N 111 C6N C33 H38 SING N N 112 C6N C34 H39 SING N N 113 C6N C34 H40 SING N N 114 C6N C35 H41 SING N N 115 C6N C35 H42 SING N N 116 C6N C36 H43 SING N N 117 C6N C36 H44 SING N N 118 C6N C38 H45 SING N N 119 C6N C39 H46 SING N N 120 C6N O40 H47 SING N N 121 C6N C41 H48 SING N N 122 C6N O42 H49 SING N N 123 C6N C43 H50 SING N N 124 C6N C45 H51 SING N N 125 C6N C46 H52 SING N N 126 C6N O47 H53 SING N N 127 C6N C48 H54 SING N N 128 C6N O49 H55 SING N N 129 C6N C50 H56 SING N N 130 C6N O51 H57 SING N N 131 C6N C52 H58 SING N N 132 C6N C53 H59 SING N N 133 C6N C53 H60 SING N N 134 C6N O54 H61 SING N N 135 C6N C56 H62 SING N N 136 C6N C57 H63 SING N N 137 C6N C57 H64 SING N N 138 C6N O58 H65 SING N N 139 C6N C60 H66 SING N N 140 C6N C60 H67 SING N N 141 C6N C61 H68 SING N N 142 C6N C61 H69 SING N N 143 C6N C62 H70 SING N N 144 C6N C62 H71 SING N N 145 C6N C63 H72 SING N N 146 C6N C63 H73 SING N N 147 C6N C64 H74 SING N N 148 C6N C65 H75 SING N N 149 C6N C65 H76 SING N N 150 C6N C66 H77 SING N N 151 C6N C66 H78 SING N N 152 C6N C67 H79 SING N N 153 C6N C67 H80 SING N N 154 C6N C68 H81 SING N N 155 C6N C68 H82 SING N N 156 C6N C69 H83 SING N N 157 C6N C69 H84 SING N N 158 # 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 C6N SMILES ACDLabs 12.01 "O(CC(CCCCC1CCCCC1)(CCCCC2CCCCC2)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO" C6N InChI InChI 1.03 ;InChI=1S/C47H84O22/c48-19-27-31(52)33(54)37(58)45(64-27)68-41-29(21-50)66-43(39(60)35(41)56)62-23-47(17-9-7-15-25-11-3-1-4-12-25,18-10-8-16-26-13-5-2-6-14-26)24-63-44-40(61)36(57)42(30(22-51)67-44)69-46-38(59)34(55)32(53)28(20-49)65-46/h25-46,48-61H,1-24H2/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1 ; C6N InChIKey InChI 1.03 IBVSQWFQEONEKZ-VWHTXWAPSA-N C6N SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" C6N SMILES CACTVS 3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)O[CH]2CO)[CH](O)[CH](O)[CH]1O" C6N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCCCC(CCCCC2CCCCC2)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O" C6N SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCCCC(CCCCC2CCCCC2)(COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)COC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)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 C6N "SYSTEMATIC NAME" ACDLabs 12.01 "6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" C6N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[6-cyclohexyl-2-(4-cyclohexylbutyl)-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]hexoxy]-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 C6N "Create component" 2014-09-25 RCSB C6N "Initial release" 2014-10-22 RCSB #