data_F61 # _chem_comp.id F61 _chem_comp.name "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H69 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-01 _chem_comp.pdbx_modified_date 2018-03-02 _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 647.924 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F61 _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 6BMH _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 F61 C1 C1 C 0 1 N N N 17.496 17.022 68.484 2.545 2.948 1.751 C1 F61 1 F61 C2 C2 C 0 1 N N S 17.309 15.862 67.525 1.586 1.760 1.656 C2 F61 2 F61 C3 C3 C 0 1 N N S 18.353 14.802 67.766 0.210 2.249 1.202 C3 F61 3 F61 C4 C4 C 0 1 N N R 18.295 13.690 66.715 -0.783 1.086 1.239 C4 F61 4 F61 C5 C5 C 0 1 N N N 18.168 14.276 65.312 -2.160 1.576 0.785 C5 F61 5 F61 C6 C6 C 0 1 N N N 18.043 13.170 64.283 -3.180 0.446 0.941 C6 F61 6 F61 O3 O1 O 0 1 N N N 19.581 15.429 67.754 -0.239 3.287 2.076 O3 F61 7 F61 C18 C7 C 0 1 N N N 24.416 5.976 61.828 -17.559 -3.393 -0.852 C18 F61 8 F61 C17 C8 C 0 1 N N N 23.268 5.916 60.860 -16.539 -2.263 -1.008 C17 F61 9 F61 C16 C9 C 0 1 N N N 21.999 5.913 61.674 -15.163 -2.753 -0.554 C16 F61 10 F61 C15 C10 C 0 1 N N N 20.792 6.006 60.763 -14.143 -1.624 -0.709 C15 F61 11 F61 C14 C11 C 0 1 N N N 19.547 5.848 61.601 -12.766 -2.113 -0.255 C14 F61 12 F61 C13 C12 C 0 1 N N N 18.731 7.114 61.480 -11.746 -0.984 -0.410 C13 F61 13 F61 C12 C13 C 0 1 N N N 17.803 7.143 62.686 -10.370 -1.474 0.044 C12 F61 14 F61 C11 C14 C 0 1 N N N 16.519 7.870 62.304 -9.350 -0.344 -0.111 C11 F61 15 F61 C10 C15 C 0 1 N N N 16.815 9.362 62.216 -7.973 -0.834 0.343 C10 F61 16 F61 C9 C16 C 0 1 N N N 16.901 9.999 63.606 -6.953 0.296 0.188 C9 F61 17 F61 C8 C17 C 0 1 N N N 16.467 11.453 63.382 -5.576 -0.194 0.642 C8 F61 18 F61 C7 C18 C 0 1 N N N 16.797 12.330 64.573 -4.556 0.936 0.486 C7 F61 19 F61 O4 O2 O 0 1 N N N 19.420 12.884 66.750 -0.335 0.049 0.365 O4 F61 20 F61 O1A O3 O 0 1 N N N 17.627 16.539 69.749 2.580 3.633 0.497 O1A F61 21 F61 C1A C19 C 0 1 N N S 17.767 17.436 70.753 3.450 4.766 0.478 C1A F61 22 F61 O6A O4 O 0 1 N N N 16.797 18.536 70.675 4.808 4.325 0.532 O6A F61 23 F61 C5M C20 C 0 1 N N R 15.424 18.144 70.989 5.184 3.460 -0.542 C5M F61 24 F61 C6A C21 C 0 1 N N N 14.553 19.338 71.022 6.642 3.031 -0.365 C6A F61 25 F61 O5A O5 O 0 1 N N N 14.694 19.989 69.806 6.765 2.239 0.818 O5A F61 26 F61 C4A C22 C 0 1 N N R 15.313 17.353 72.298 5.028 4.203 -1.872 C4A F61 27 F61 O4A O6 O 0 1 N N N 15.536 18.178 73.436 5.908 5.329 -1.896 O4A F61 28 F61 C3A C23 C 0 1 N N S 16.265 16.228 72.236 3.580 4.681 -2.013 C3A F61 29 F61 O3A O7 O 0 1 N N N 16.197 15.454 73.440 3.443 5.439 -3.217 O3A F61 30 F61 C2A C24 C 0 1 N N R 17.636 16.703 72.079 3.225 5.561 -0.811 C2A F61 31 F61 O2A O8 O 0 1 N N N 18.524 15.595 72.124 1.853 5.954 -0.896 O2A F61 32 F61 N2 N1 N 0 1 N N N 16.030 15.240 67.764 2.104 0.791 0.687 N2 F61 33 F61 CAA C25 C 0 1 N N N 14.820 15.808 67.203 3.006 -0.133 1.074 CAA F61 34 F61 OAA O9 O 0 1 N N N 14.889 16.757 66.562 3.389 -0.162 2.224 OAA F61 35 F61 CAB C26 C 0 1 N N N 13.463 15.140 67.456 3.539 -1.130 0.077 CAB F61 36 F61 CAC C27 C 0 1 N N N 12.651 15.286 66.188 4.539 -2.058 0.769 CAC F61 37 F61 CAD C28 C 0 1 N N N 12.438 13.877 65.667 5.080 -3.070 -0.243 CAD F61 38 F61 CAE C29 C 0 1 N N N 12.534 13.938 64.143 6.080 -3.998 0.448 CAE F61 39 F61 CAF C30 C 0 1 N N N 11.130 14.220 63.612 6.621 -5.010 -0.564 CAF F61 40 F61 CAG C31 C 0 1 N N N 11.358 14.882 62.246 7.622 -5.938 0.128 CAG F61 41 F61 CAH C32 C 0 1 N N N 11.677 13.710 61.304 8.162 -6.951 -0.884 CAH F61 42 F61 CAI C33 C 0 1 N N N 10.808 13.933 60.042 9.163 -7.879 -0.192 CAI F61 43 F61 CAJ C34 C 0 1 N N N 11.552 13.312 58.833 9.703 -8.891 -1.204 CAJ F61 44 F61 CAK C35 C 0 1 N N N 10.609 13.415 57.602 10.704 -9.819 -0.513 CAK F61 45 F61 H1 H1 H 0 1 N N N 18.401 17.584 68.209 2.202 3.631 2.528 H1 F61 46 F61 H2 H2 H 0 1 N N N 16.621 17.687 68.433 3.545 2.590 1.997 H2 F61 47 F61 H3 H3 H 0 1 N N N 17.378 16.224 66.489 1.499 1.285 2.634 H3 F61 48 F61 H4 H4 H 0 1 N N N 18.168 14.350 68.752 0.279 2.636 0.185 H4 F61 49 F61 H5 H5 H 0 1 N N N 17.397 13.086 66.912 -0.853 0.700 2.256 H5 F61 50 F61 H6 H6 H 0 1 N N N 19.061 14.878 65.089 -2.463 2.426 1.396 H6 F61 51 F61 H7 H7 H 0 1 N N N 17.274 14.915 65.266 -2.111 1.880 -0.261 H7 F61 52 F61 H8 H8 H 0 1 N N N 18.935 12.528 64.327 -2.877 -0.404 0.329 H8 F61 53 F61 H9 H9 H 0 1 N N N 17.959 13.613 63.279 -3.229 0.142 1.986 H9 F61 54 F61 H10 H10 H 0 1 N N N 19.594 16.114 68.413 -0.251 3.036 3.010 H10 F61 55 F61 H11 H11 H 0 1 N N N 25.365 5.980 61.272 -17.256 -4.243 -1.464 H11 F61 56 F61 H12 H12 H 0 1 N N N 24.340 6.893 62.430 -17.609 -3.697 0.193 H12 F61 57 F61 H13 H13 H 0 1 N N N 24.383 5.099 62.491 -18.540 -3.044 -1.176 H13 F61 58 F61 H14 H14 H 0 1 N N N 23.331 4.998 60.257 -16.490 -1.960 -2.053 H14 F61 59 F61 H15 H15 H 0 1 N N N 23.288 6.793 60.196 -16.843 -1.413 -0.396 H15 F61 60 F61 H16 H16 H 0 1 N N N 22.005 6.774 62.359 -15.212 -3.057 0.492 H16 F61 61 F61 H17 H17 H 0 1 N N N 21.943 4.982 62.257 -14.860 -3.603 -1.165 H17 F61 62 F61 H18 H18 H 0 1 N N N 20.835 5.208 60.008 -14.094 -1.320 -1.755 H18 F61 63 F61 H19 H19 H 0 1 N N N 20.780 6.985 60.261 -14.446 -0.774 -0.098 H19 F61 64 F61 H20 H20 H 0 1 N N N 18.960 4.991 61.238 -12.816 -2.417 0.791 H20 F61 65 F61 H21 H21 H 0 1 N N N 19.825 5.683 62.653 -12.463 -2.963 -0.866 H21 F61 66 F61 H22 H22 H 0 1 N N N 19.391 7.994 61.486 -11.697 -0.680 -1.456 H22 F61 67 F61 H23 H23 H 0 1 N N N 18.145 7.102 60.549 -12.049 -0.134 0.201 H23 F61 68 F61 H24 H24 H 0 1 N N N 17.567 6.114 62.995 -10.419 -1.777 1.090 H24 F61 69 F61 H25 H25 H 0 1 N N N 18.293 7.672 63.517 -10.067 -2.323 -0.567 H25 F61 70 F61 H26 H26 H 0 1 N N N 15.749 7.689 63.068 -9.300 -0.040 -1.157 H26 F61 71 F61 H27 H27 H 0 1 N N N 16.162 7.505 61.330 -9.653 0.506 0.500 H27 F61 72 F61 H28 H28 H 0 1 N N N 17.774 9.506 61.697 -8.022 -1.137 1.388 H28 F61 73 F61 H29 H29 H 0 1 N N N 16.012 9.853 61.647 -7.670 -1.684 -0.269 H29 F61 74 F61 H30 H30 H 0 1 N N N 16.223 9.494 64.309 -6.904 0.600 -0.858 H30 F61 75 F61 H31 H31 H 0 1 N N N 17.930 9.954 63.993 -7.256 1.146 0.799 H31 F61 76 F61 H32 H32 H 0 1 N N N 16.986 11.847 62.496 -5.626 -0.498 1.687 H32 F61 77 F61 H33 H33 H 0 1 N N N 15.380 11.478 63.212 -5.273 -1.044 0.030 H33 F61 78 F61 H34 H34 H 0 1 N N N 15.948 12.999 64.778 -4.860 1.786 1.098 H34 F61 79 F61 H35 H35 H 0 1 N N N 16.984 11.695 65.451 -4.507 1.240 -0.559 H35 F61 80 F61 H36 H36 H 0 1 N N N 19.515 12.510 67.618 -0.250 0.322 -0.559 H36 F61 81 F61 H37 H37 H 0 1 N N N 18.776 17.872 70.718 3.240 5.401 1.338 H37 F61 82 F61 H38 H38 H 0 1 N N N 15.065 17.488 70.182 4.543 2.579 -0.540 H38 F61 83 F61 H39 H39 H 0 1 N N N 14.859 20.004 71.842 6.955 2.444 -1.229 H39 F61 84 F61 H40 H40 H 0 1 N N N 13.505 19.035 71.167 7.273 3.915 -0.278 H40 F61 85 F61 H41 H41 H 0 1 N N N 14.145 20.764 69.796 7.665 1.932 0.993 H41 F61 86 F61 H42 H42 H 0 1 N N N 14.295 16.940 72.350 5.273 3.531 -2.695 H42 F61 87 F61 H43 H43 H 0 1 N N N 15.460 17.656 74.226 5.862 5.846 -2.711 H43 F61 88 F61 H44 H44 H 0 1 N N N 16.006 15.591 71.377 2.913 3.820 -2.046 H44 F61 89 F61 H45 H45 H 0 1 N N N 15.311 15.134 73.562 2.549 5.774 -3.371 H45 F61 90 F61 H46 H46 H 0 1 N N N 17.873 17.406 72.891 3.858 6.448 -0.808 H46 F61 91 F61 H47 H47 H 0 1 N N N 18.431 15.148 72.957 1.558 6.511 -0.162 H47 F61 92 F61 H48 H48 H 0 1 N N N 15.977 14.411 68.321 1.798 0.814 -0.233 H48 F61 93 F61 H49 H49 H 0 1 N N N 12.949 15.636 68.292 2.714 -1.719 -0.324 H49 F61 94 F61 H50 H50 H 0 1 N N N 13.605 14.075 67.692 4.036 -0.601 -0.736 H50 F61 95 F61 H51 H51 H 0 1 N N N 13.200 15.888 65.449 5.364 -1.469 1.170 H51 F61 96 F61 H52 H52 H 0 1 N N N 11.684 15.764 66.405 4.042 -2.587 1.582 H52 F61 97 F61 H53 H53 H 0 1 N N N 11.445 13.510 65.967 4.255 -3.659 -0.644 H53 F61 98 F61 H54 H54 H 0 1 N N N 13.213 13.206 66.067 5.577 -2.541 -1.056 H54 F61 99 F61 H55 H55 H 0 1 N N N 12.900 12.978 63.750 6.905 -3.409 0.849 H55 F61 100 F61 H56 H56 H 0 1 N N N 13.220 14.743 63.841 5.583 -4.528 1.261 H56 F61 101 F61 H57 H57 H 0 1 N N N 10.589 14.899 64.287 5.796 -5.599 -0.965 H57 F61 102 F61 H58 H58 H 0 1 N N N 10.562 13.285 63.500 7.118 -4.481 -1.377 H58 F61 103 F61 H59 H59 H 0 1 N N N 12.201 15.587 62.291 8.446 -5.350 0.529 H59 F61 104 F61 H60 H60 H 0 1 N N N 10.454 15.413 61.915 7.124 -6.468 0.941 H60 F61 105 F61 H61 H61 H 0 1 N N N 11.419 12.753 61.782 7.337 -7.540 -1.285 H61 F61 106 F61 H62 H62 H 0 1 N N N 12.745 13.712 61.039 8.660 -6.421 -1.697 H62 F61 107 F61 H63 H63 H 0 1 N N N 10.660 15.010 59.876 9.988 -7.290 0.208 H63 F61 108 F61 H64 H64 H 0 1 N N N 9.831 13.444 60.170 8.665 -8.408 0.620 H64 F61 109 F61 H65 H65 H 0 1 N N N 11.788 12.257 59.038 8.879 -9.480 -1.605 H65 F61 110 F61 H66 H66 H 0 1 N N N 12.483 13.865 58.640 10.201 -8.361 -2.017 H66 F61 111 F61 H67 H67 H 0 1 N N N 11.106 12.982 56.721 11.089 -10.540 -1.234 H67 F61 112 F61 H68 H68 H 0 1 N N N 9.679 12.864 57.806 11.529 -9.230 -0.112 H68 F61 113 F61 H69 H69 H 0 1 N N N 10.374 14.472 57.408 10.207 -10.348 0.300 H69 F61 114 # 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 F61 CAK CAJ SING N N 1 F61 CAJ CAI SING N N 2 F61 CAI CAH SING N N 3 F61 C15 C14 SING N N 4 F61 C15 C16 SING N N 5 F61 C17 C16 SING N N 6 F61 C17 C18 SING N N 7 F61 CAH CAG SING N N 8 F61 C13 C14 SING N N 9 F61 C13 C12 SING N N 10 F61 C10 C11 SING N N 11 F61 C10 C9 SING N N 12 F61 CAG CAF SING N N 13 F61 C11 C12 SING N N 14 F61 C8 C9 SING N N 15 F61 C8 C7 SING N N 16 F61 CAF CAE SING N N 17 F61 CAE CAD SING N N 18 F61 C6 C7 SING N N 19 F61 C6 C5 SING N N 20 F61 C5 C4 SING N N 21 F61 CAD CAC SING N N 22 F61 CAC CAB SING N N 23 F61 OAA CAA DOUB N N 24 F61 C4 O4 SING N N 25 F61 C4 C3 SING N N 26 F61 CAA CAB SING N N 27 F61 CAA N2 SING N N 28 F61 C2 N2 SING N N 29 F61 C2 C3 SING N N 30 F61 C2 C1 SING N N 31 F61 O3 C3 SING N N 32 F61 C1 O1A SING N N 33 F61 O1A C1A SING N N 34 F61 O5A C6A SING N N 35 F61 O6A C1A SING N N 36 F61 O6A C5M SING N N 37 F61 C1A C2A SING N N 38 F61 C5M C6A SING N N 39 F61 C5M C4A SING N N 40 F61 C2A O2A SING N N 41 F61 C2A C3A SING N N 42 F61 C3A C4A SING N N 43 F61 C3A O3A SING N N 44 F61 C4A O4A SING N N 45 F61 C1 H1 SING N N 46 F61 C1 H2 SING N N 47 F61 C2 H3 SING N N 48 F61 C3 H4 SING N N 49 F61 C4 H5 SING N N 50 F61 C5 H6 SING N N 51 F61 C5 H7 SING N N 52 F61 C6 H8 SING N N 53 F61 C6 H9 SING N N 54 F61 O3 H10 SING N N 55 F61 C18 H11 SING N N 56 F61 C18 H12 SING N N 57 F61 C18 H13 SING N N 58 F61 C17 H14 SING N N 59 F61 C17 H15 SING N N 60 F61 C16 H16 SING N N 61 F61 C16 H17 SING N N 62 F61 C15 H18 SING N N 63 F61 C15 H19 SING N N 64 F61 C14 H20 SING N N 65 F61 C14 H21 SING N N 66 F61 C13 H22 SING N N 67 F61 C13 H23 SING N N 68 F61 C12 H24 SING N N 69 F61 C12 H25 SING N N 70 F61 C11 H26 SING N N 71 F61 C11 H27 SING N N 72 F61 C10 H28 SING N N 73 F61 C10 H29 SING N N 74 F61 C9 H30 SING N N 75 F61 C9 H31 SING N N 76 F61 C8 H32 SING N N 77 F61 C8 H33 SING N N 78 F61 C7 H34 SING N N 79 F61 C7 H35 SING N N 80 F61 O4 H36 SING N N 81 F61 C1A H37 SING N N 82 F61 C5M H38 SING N N 83 F61 C6A H39 SING N N 84 F61 C6A H40 SING N N 85 F61 O5A H41 SING N N 86 F61 C4A H42 SING N N 87 F61 O4A H43 SING N N 88 F61 C3A H44 SING N N 89 F61 O3A H45 SING N N 90 F61 C2A H46 SING N N 91 F61 O2A H47 SING N N 92 F61 N2 H48 SING N N 93 F61 CAB H49 SING N N 94 F61 CAB H50 SING N N 95 F61 CAC H51 SING N N 96 F61 CAC H52 SING N N 97 F61 CAD H53 SING N N 98 F61 CAD H54 SING N N 99 F61 CAE H55 SING N N 100 F61 CAE H56 SING N N 101 F61 CAF H57 SING N N 102 F61 CAF H58 SING N N 103 F61 CAG H59 SING N N 104 F61 CAG H60 SING N N 105 F61 CAH H61 SING N N 106 F61 CAH H62 SING N N 107 F61 CAI H63 SING N N 108 F61 CAI H64 SING N N 109 F61 CAJ H65 SING N N 110 F61 CAJ H66 SING N N 111 F61 CAK H67 SING N N 112 F61 CAK H68 SING N N 113 F61 CAK H69 SING N N 114 # 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 F61 SMILES ACDLabs 12.01 "C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O" F61 InChI InChI 1.03 "InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1" F61 InChIKey InChI 1.03 XAGHGLSSJDVTMX-NOUVZJLJSA-N F61 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC" F61 SMILES CACTVS 3.385 "CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC" F61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC)O)O" F61 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC)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 F61 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide" F61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]undecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F61 "Create component" 2018-03-01 RCSB F61 "Initial release" 2018-03-07 RCSB #