data_49M # _chem_comp.id 49M _chem_comp.name "(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H105 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GCK127 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-17 _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 896.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49M _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 4Y4F _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 49M C6 C1 C 0 1 N N N 29.999 -2.921 21.059 11.192 -0.982 0.084 C6 49M 1 49M C2 C2 C 0 1 N N S 33.833 -0.023 20.826 6.324 -0.119 0.800 C2 49M 2 49M C4 C3 C 0 1 N N R 32.445 -2.209 20.919 8.745 -0.584 0.391 C4 49M 3 49M C5 C4 C 0 1 N N N 30.980 -1.772 20.833 9.906 -1.529 0.706 C5 49M 4 49M C9 C5 C 0 1 N N N 28.262 -5.180 23.055 14.801 -2.325 0.093 C9 49M 5 49M C10 C6 C 0 1 N N N 27.613 -6.112 22.038 16.087 -1.778 -0.529 C10 49M 6 49M C11 C7 C 0 1 N N N 27.145 -7.407 22.693 17.248 -2.723 -0.214 C11 49M 7 49M C12 C8 C 0 1 N N N 27.337 -8.591 21.755 18.535 -2.175 -0.835 C12 49M 8 49M C13 C9 C 0 1 N N N 26.015 -9.033 21.136 19.696 -3.121 -0.520 C13 49M 9 49M C14 C10 C 0 1 N N N 26.143 -9.219 19.629 20.982 -2.573 -1.142 C14 49M 10 49M C16 C11 C 0 1 N N N 25.310 -10.479 17.621 23.430 -2.971 -1.448 C16 49M 11 49M C17 C12 C 0 1 N N N 24.085 -9.906 16.913 24.590 -3.917 -1.133 C17 49M 12 49M C19 C13 C 0 1 N N N 28.736 -0.339 31.927 -28.500 -0.549 -1.166 C19 49M 13 49M OAA O1 O 0 1 N N N 33.094 1.856 22.731 3.839 0.426 -0.091 OAA 49M 14 49M CAA C14 C 0 1 N N N 33.412 0.739 23.111 3.896 -0.309 0.872 CAA 49M 15 49M N2 N1 N 0 1 N N N 33.779 -0.228 22.270 5.092 -0.643 1.395 N2 49M 16 49M C3 C15 C 0 1 N N S 33.397 -1.315 20.122 7.485 -1.064 1.115 C3 49M 17 49M O3 O2 O 0 1 N N N 32.792 -0.979 18.868 7.721 -1.075 2.524 O3 49M 18 49M O4 O3 O 0 1 N N N 32.589 -3.539 20.415 8.509 -0.573 -1.019 O4 49M 19 49M C7 C16 C 0 1 N N N 29.883 -3.328 22.527 12.353 -1.927 0.399 C7 49M 20 49M C8 C17 C 0 1 N N N 29.692 -4.834 22.653 13.639 -1.380 -0.222 C8 49M 21 49M C15 C18 C 0 1 N N N 25.198 -10.306 19.131 22.143 -3.519 -0.827 C15 49M 22 49M C18 C19 C 0 1 N N N 24.209 -10.013 15.408 25.877 -3.369 -1.755 C18 49M 23 49M C1 C20 C 0 1 N N N 35.260 0.266 20.434 6.617 1.245 1.371 C1 49M 24 49M C1B C21 C 0 1 N N N 35.576 1.213 19.553 6.591 2.300 0.594 C1B 49M 25 49M C1A C22 C 0 1 N N R 37.013 1.531 19.141 6.770 3.674 1.185 C1A 49M 26 49M C2A C23 C 0 1 N N R 38.018 0.359 19.227 5.589 4.561 0.783 C2A 49M 27 49M O2A O4 O 0 1 N N N 37.451 -0.857 18.724 4.369 3.959 1.222 O2A 49M 28 49M C3A C24 C 0 1 N N R 38.584 0.154 20.637 5.566 4.709 -0.742 C3A 49M 29 49M O3A O5 O 0 1 N N N 39.654 -0.795 20.602 4.511 5.594 -1.120 O3A 49M 30 49M C4A C25 C 0 1 N N R 39.081 1.471 21.228 6.908 5.282 -1.207 C4A 49M 31 49M O4A O6 O 0 1 N N N 40.222 1.949 20.499 7.085 6.590 -0.659 O4A 49M 32 49M C5M C26 C 0 1 N N R 37.959 2.506 21.184 8.039 4.368 -0.729 C5M 49M 33 49M C6A C27 C 0 1 N N N 38.400 3.845 21.759 9.386 4.966 -1.138 C6A 49M 34 49M O5A O7 O 0 1 N N N 37.242 4.528 22.245 10.435 4.057 -0.795 O5A 49M 35 49M O6A O8 O 0 1 N N N 37.500 2.697 19.838 7.983 4.249 0.694 O6A 49M 36 49M CAB C28 C 0 1 N N N 33.423 0.376 24.585 2.629 -0.848 1.484 CAB 49M 37 49M CAC C29 C 0 1 N N N 32.145 0.787 25.320 1.422 -0.320 0.707 CAC 49M 38 49M CAD C30 C 0 1 N N N 31.474 -0.417 25.978 0.135 -0.867 1.328 CAD 49M 39 49M CAE C31 C 0 1 N N N 30.439 -0.008 27.023 -1.072 -0.339 0.551 CAE 49M 40 49M CAF C32 C 0 1 N N N 29.128 -0.772 26.830 -2.358 -0.886 1.172 CAF 49M 41 49M CAG C33 C 0 1 N N N 28.333 -0.982 28.122 -3.565 -0.358 0.395 CAG 49M 42 49M CAH C34 C 0 1 N N N 27.491 0.239 28.493 -4.852 -0.905 1.016 CAH 49M 43 49M CAI C35 C 0 1 N N N 26.074 -0.113 28.942 -6.059 -0.377 0.239 CAI 49M 44 49M CAJ C36 C 0 1 N N N 25.036 0.578 28.058 -7.345 -0.924 0.860 CAJ 49M 45 49M CAK C37 C 0 1 N N N 24.363 1.775 28.731 -8.552 -0.396 0.083 CAK 49M 46 49M CAL C38 C 0 1 N N N 25.185 3.057 28.594 -9.839 -0.943 0.704 CAL 49M 47 49M CAM C39 C 0 1 N N N 24.338 4.291 28.297 -11.046 -0.415 -0.073 CAM 49M 48 49M CAN C40 C 0 1 N N N 23.802 4.949 29.566 -12.332 -0.963 0.548 CAN 49M 49 49M CAO C41 C 0 1 N N N 24.701 6.078 30.058 -13.539 -0.434 -0.229 CAO 49M 50 49M CAP C42 C 0 1 N N N 24.854 6.010 31.575 -14.826 -0.982 0.392 CAP 49M 51 49M CAQ C43 C 0 1 N N N 25.363 7.324 32.159 -16.033 -0.454 -0.386 CAQ 49M 52 49M CAR C44 C 0 1 N N N 25.943 7.121 33.554 -17.319 -1.001 0.236 CAR 49M 53 49M CAS C45 C 0 1 N N N 27.446 6.866 33.505 -18.526 -0.473 -0.541 CAS 49M 54 49M CAT C46 C 0 1 N N N 27.917 6.182 34.782 -19.813 -1.020 0.080 CAT 49M 55 49M CAU C47 C 0 1 N N N 29.297 5.564 34.601 -21.020 -0.492 -0.697 CAU 49M 56 49M CAV C48 C 0 1 N N N 29.343 4.155 35.175 -22.306 -1.039 -0.076 CAV 49M 57 49M CAW C49 C 0 1 N N N 29.556 3.138 34.065 -23.514 -0.511 -0.854 CAW 49M 58 49M CAX C50 C 0 1 N N N 29.485 1.724 34.620 -24.800 -1.058 -0.232 CAX 49M 59 49M CAY C51 C 0 1 N N N 28.304 0.970 34.029 -26.007 -0.530 -1.010 CAY 49M 60 49M CAZ C52 C 0 1 N N N 28.772 -0.357 33.451 -27.293 -1.077 -0.388 CAZ 49M 61 49M C20 C53 C 0 1 N N N 30.126 -0.146 31.332 -29.787 -1.096 -0.544 C20 49M 62 49M C21 C54 C 0 1 N N N 30.767 -1.469 30.968 -30.994 -0.568 -1.321 C21 49M 63 49M H1 H1 H 0 1 N N N 29.006 -2.609 20.702 11.069 -0.905 -0.996 H1 49M 64 49M H2 H2 H 0 1 N N N 30.340 -3.792 20.480 11.404 0.004 0.497 H2 49M 65 49M H3 H3 H 0 1 N N N 33.179 0.808 20.522 6.201 -0.041 -0.280 H3 49M 66 49M H4 H4 H 0 1 N N N 32.750 -2.181 21.975 8.995 0.423 0.725 H4 49M 67 49M H5 H5 H 0 1 N N N 30.799 -1.001 21.597 9.694 -2.516 0.293 H5 49M 68 49M H6 H6 H 0 1 N N N 30.799 -1.348 19.834 10.028 -1.606 1.786 H6 49M 69 49M H7 H7 H 0 1 N N N 27.673 -4.253 23.119 14.589 -3.311 -0.320 H7 49M 70 49M H8 H8 H 0 1 N N N 28.275 -5.675 24.037 14.923 -2.402 1.173 H8 49M 71 49M H9 H9 H 0 1 N N N 28.345 -6.352 21.253 15.964 -1.701 -1.609 H9 49M 72 49M H10 H10 H 0 1 N N N 26.747 -5.604 21.588 16.299 -0.791 -0.116 H10 49M 73 49M H11 H11 H 0 1 N N N 26.078 -7.317 22.946 17.371 -2.800 0.867 H11 49M 74 49M H12 H12 H 0 1 N N N 27.727 -7.577 23.611 17.036 -3.709 -0.627 H12 49M 75 49M H13 H13 H 0 1 N N N 27.765 -9.431 22.322 18.412 -2.098 -1.916 H13 49M 76 49M H14 H14 H 0 1 N N N 28.029 -8.301 20.951 18.747 -1.189 -0.422 H14 49M 77 49M H15 H15 H 0 1 N N N 25.251 -8.268 21.339 19.818 -3.198 0.560 H15 49M 78 49M H16 H16 H 0 1 N N N 25.708 -9.987 21.590 19.483 -4.107 -0.933 H16 49M 79 49M H17 H17 H 0 1 N N N 27.178 -9.504 19.388 20.859 -2.496 -2.222 H17 49M 80 49M H18 H18 H 0 1 N N N 25.897 -8.271 19.127 21.194 -1.587 -0.729 H18 49M 81 49M H19 H19 H 0 1 N N N 25.393 -11.551 17.387 23.642 -1.985 -1.035 H19 49M 82 49M H20 H20 H 0 1 N N N 26.209 -9.955 17.265 23.307 -2.894 -2.529 H20 49M 83 49M H21 H21 H 0 1 N N N 23.977 -8.846 17.188 24.713 -3.994 -0.053 H21 49M 84 49M H22 H22 H 0 1 N N N 23.193 -10.461 17.238 24.378 -4.903 -1.546 H22 49M 85 49M H23 H23 H 0 1 N N N 28.089 0.486 31.596 -28.511 0.540 -1.123 H23 49M 86 49M H24 H24 H 0 1 N N N 28.325 -1.294 31.569 -28.433 -0.872 -2.204 H24 49M 87 49M H25 H25 H 0 1 N N N 34.025 -1.123 22.641 5.138 -1.230 2.166 H25 49M 88 49M H26 H26 H 0 1 N N N 34.307 -1.901 19.924 7.235 -2.071 0.780 H26 49M 89 49M H27 H27 H 0 1 N N N 32.519 -1.774 18.425 7.950 -0.210 2.892 H27 49M 90 49M H28 H28 H 0 1 N N N 32.009 -4.123 20.890 8.280 -1.438 -1.386 H28 49M 91 49M H29 H29 H 0 1 N N N 30.801 -3.035 23.057 12.476 -2.004 1.480 H29 49M 92 49M H30 H30 H 0 1 N N N 29.020 -2.815 22.977 12.141 -2.913 -0.014 H30 49M 93 49M H31 H31 H 0 1 N N N 29.916 -5.306 21.685 13.852 -0.394 0.191 H31 49M 94 49M H32 H32 H 0 1 N N N 30.382 -5.220 23.417 13.517 -1.303 -1.303 H32 49M 95 49M H33 H33 H 0 1 N N N 24.165 -10.028 19.385 22.266 -3.596 0.254 H33 49M 96 49M H34 H34 H 0 1 N N N 25.453 -11.257 19.622 21.931 -4.505 -1.240 H34 49M 97 49M H35 H35 H 0 1 N N N 23.310 -9.591 14.935 26.704 -4.043 -1.530 H35 49M 98 49M H36 H36 H 0 1 N N N 25.096 -9.455 15.073 25.754 -3.292 -2.835 H36 49M 99 49M H37 H37 H 0 1 N N N 24.311 -11.070 15.123 26.089 -2.383 -1.342 H37 49M 100 49M H38 H38 H 0 1 N N N 36.052 -0.315 20.883 6.849 1.352 2.420 H38 49M 101 49M H39 H39 H 0 1 N N N 34.776 1.786 19.107 6.440 2.184 -0.469 H39 49M 102 49M H40 H40 H 0 1 N N N 36.964 1.799 18.075 6.816 3.601 2.271 H40 49M 103 49M H41 H41 H 0 1 N N N 38.868 0.627 18.582 5.697 5.543 1.243 H41 49M 104 49M H42 H42 H 0 1 N N N 38.091 -1.556 18.790 4.316 3.831 2.179 H42 49M 105 49M H43 H43 H 0 1 N N N 37.776 -0.228 21.278 5.408 3.733 -1.200 H43 49M 106 49M H44 H44 H 0 1 N N N 39.999 -0.916 21.479 3.631 5.296 -0.851 H44 49M 107 49M H45 H45 H 0 1 N N N 39.357 1.300 22.279 6.922 5.339 -2.296 H45 49M 108 49M H46 H46 H 0 1 N N N 40.520 2.768 20.877 6.400 7.221 -0.918 H46 49M 109 49M H47 H47 H 0 1 N N N 37.127 2.130 21.798 7.926 3.383 -1.181 H47 49M 110 49M H48 H48 H 0 1 N N N 39.108 3.680 22.584 9.394 5.140 -2.214 H48 49M 111 49M H49 H49 H 0 1 N N N 38.884 4.445 20.975 9.539 5.910 -0.616 H49 49M 112 49M H50 H50 H 0 1 N N N 37.498 5.368 22.608 11.319 4.372 -1.027 H50 49M 113 49M H51 H51 H 0 1 N N N 33.542 -0.714 24.675 2.640 -1.937 1.442 H51 49M 114 49M H52 H52 H 0 1 N N N 34.277 0.879 25.062 2.562 -0.525 2.523 H52 49M 115 49M H53 H53 H 0 1 N N N 32.399 1.525 26.096 1.411 0.770 0.749 H53 49M 116 49M H54 H54 H 0 1 N N N 31.446 1.238 24.600 1.489 -0.642 -0.332 H54 49M 117 49M H55 H55 H 0 1 N N N 30.974 -1.012 25.199 0.146 -1.956 1.286 H55 49M 118 49M H56 H56 H 0 1 N N N 32.247 -1.029 26.467 0.068 -0.544 2.367 H56 49M 119 49M H57 H57 H 0 1 N N N 30.836 -0.224 28.026 -1.083 0.750 0.593 H57 49M 120 49M H58 H58 H 0 1 N N N 30.243 1.070 26.931 -1.004 -0.662 -0.488 H58 49M 121 49M H59 H59 H 0 1 N N N 28.500 -0.208 26.125 -2.347 -1.975 1.130 H59 49M 122 49M H60 H60 H 0 1 N N N 29.362 -1.759 26.404 -2.426 -0.563 2.211 H60 49M 123 49M H61 H61 H 0 1 N N N 27.664 -1.845 27.989 -3.576 0.731 0.437 H61 49M 124 49M H62 H62 H 0 1 N N N 29.038 -1.187 28.941 -3.498 -0.681 -0.644 H62 49M 125 49M H63 H63 H 0 1 N N N 27.994 0.773 29.313 -4.841 -1.994 0.974 H63 49M 126 49M H64 H64 H 0 1 N N N 27.425 0.897 27.614 -4.919 -0.582 2.055 H64 49M 127 49M H65 H65 H 0 1 N N N 25.935 0.213 29.983 -6.070 0.712 0.281 H65 49M 128 49M H66 H66 H 0 1 N N N 25.935 -1.202 28.877 -5.991 -0.700 -0.800 H66 49M 129 49M H67 H67 H 0 1 N N N 24.260 -0.155 27.794 -7.334 -2.013 0.818 H67 49M 130 49M H68 H68 H 0 1 N N N 25.536 0.928 27.143 -7.413 -0.602 1.899 H68 49M 131 49M H69 H69 H 0 1 N N N 23.379 1.935 28.266 -8.563 0.693 0.125 H69 49M 132 49M H70 H70 H 0 1 N N N 24.232 1.552 29.800 -8.485 -0.719 -0.956 H70 49M 133 49M H71 H71 H 0 1 N N N 25.906 2.923 27.774 -9.828 -2.033 0.662 H71 49M 134 49M H72 H72 H 0 1 N N N 25.728 3.225 29.536 -9.906 -0.621 1.743 H72 49M 135 49M H73 H73 H 0 1 N N N 24.956 5.021 27.755 -11.057 0.674 -0.031 H73 49M 136 49M H74 H74 H 0 1 N N N 23.487 3.992 27.668 -10.978 -0.738 -1.112 H74 49M 137 49M H75 H75 H 0 1 N N N 22.803 5.358 29.357 -12.321 -2.052 0.506 H75 49M 138 49M H76 H76 H 0 1 N N N 23.728 4.187 30.355 -12.400 -0.640 1.587 H76 49M 139 49M H77 H77 H 0 1 N N N 25.691 5.984 29.589 -13.550 0.655 -0.187 H77 49M 140 49M H78 H78 H 0 1 N N N 24.254 7.044 29.781 -13.472 -0.757 -1.268 H78 49M 141 49M H79 H79 H 0 1 N N N 23.875 5.779 32.020 -14.815 -2.071 0.350 H79 49M 142 49M H80 H80 H 0 1 N N N 25.568 5.211 31.824 -14.893 -0.659 1.431 H80 49M 143 49M H81 H81 H 0 1 N N N 26.146 7.730 31.501 -16.044 0.636 -0.343 H81 49M 144 49M H82 H82 H 0 1 N N N 24.528 8.037 32.218 -15.965 -0.776 -1.424 H82 49M 145 49M H83 H83 H 0 1 N N N 25.753 8.023 34.154 -17.308 -2.090 0.194 H83 49M 146 49M H84 H84 H 0 1 N N N 25.449 6.257 34.024 -17.387 -0.678 1.275 H84 49M 147 49M H85 H85 H 0 1 N N N 27.675 6.221 32.644 -18.537 0.617 -0.499 H85 49M 148 49M H86 H86 H 0 1 N N N 27.972 7.826 33.394 -18.459 -0.795 -1.580 H86 49M 149 49M H87 H87 H 0 1 N N N 27.960 6.925 35.592 -19.802 -2.109 0.038 H87 49M 150 49M H88 H88 H 0 1 N N N 27.202 5.390 35.049 -19.880 -0.697 1.119 H88 49M 151 49M H89 H89 H 0 1 N N N 29.535 5.523 33.528 -21.031 0.597 -0.655 H89 49M 152 49M H90 H90 H 0 1 N N N 30.041 6.188 35.118 -20.952 -0.814 -1.736 H90 49M 153 49M H91 H91 H 0 1 N N N 28.393 3.940 35.686 -22.295 -2.128 -0.118 H91 49M 154 49M H92 H92 H 0 1 N N N 30.171 4.084 35.896 -22.374 -0.716 0.963 H92 49M 155 49M H93 H93 H 0 1 N N N 30.545 3.300 33.610 -23.524 0.578 -0.811 H93 49M 156 49M H94 H94 H 0 1 N N N 28.775 3.267 33.301 -23.446 -0.834 -1.892 H94 49M 157 49M H95 H95 H 0 1 N N N 29.372 1.771 35.713 -24.789 -2.147 -0.274 H95 49M 158 49M H96 H96 H 0 1 N N N 30.414 1.191 34.370 -24.867 -0.735 0.807 H96 49M 159 49M H97 H97 H 0 1 N N N 27.848 1.575 33.231 -26.018 0.559 -0.967 H97 49M 160 49M H98 H98 H 0 1 N N N 27.560 0.782 34.817 -25.940 -0.853 -2.048 H98 49M 161 49M H99 H99 H 0 1 N N N 28.114 -1.159 33.816 -27.361 -0.754 0.651 H99 49M 162 49M H100 H100 H 0 0 N N N 29.803 -0.549 33.783 -27.282 -2.166 -0.430 H100 49M 163 49M H101 H101 H 0 0 N N N 30.761 0.367 32.069 -29.776 -2.186 -0.586 H101 49M 164 49M H102 H102 H 0 0 N N N 30.043 0.472 30.426 -29.854 -0.774 0.495 H102 49M 165 49M H103 H103 H 0 0 N N N 31.766 -1.289 30.543 -31.910 -0.958 -0.879 H103 49M 166 49M H104 H104 H 0 0 N N N 30.859 -2.092 31.870 -31.005 0.521 -1.280 H104 49M 167 49M H105 H105 H 0 0 N N N 30.141 -1.988 30.227 -30.927 -0.891 -2.360 H105 49M 168 # # 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 49M C18 C17 SING N N 1 49M C17 C16 SING N N 2 49M C16 C15 SING N N 3 49M O2A C2A SING N N 4 49M O3 C3 SING N N 5 49M C15 C14 SING N N 6 49M C1A C2A SING N N 7 49M C1A C1B SING N N 8 49M C1A O6A SING N N 9 49M C2A C3A SING N N 10 49M C1B C1 DOUB N E 11 49M C14 C13 SING N N 12 49M O6A C5M SING N N 13 49M C3 C2 SING N N 14 49M C3 C4 SING N N 15 49M O4 C4 SING N N 16 49M C1 C2 SING N N 17 49M O4A C4A SING N N 18 49M O3A C3A SING N N 19 49M C3A C4A SING N N 20 49M C2 N2 SING N N 21 49M C5 C4 SING N N 22 49M C5 C6 SING N N 23 49M C6 C7 SING N N 24 49M C13 C12 SING N N 25 49M C5M C4A SING N N 26 49M C5M C6A SING N N 27 49M C12 C11 SING N N 28 49M C6A O5A SING N N 29 49M C10 C11 SING N N 30 49M C10 C9 SING N N 31 49M N2 CAA SING N N 32 49M C7 C8 SING N N 33 49M C8 C9 SING N N 34 49M OAA CAA DOUB N N 35 49M CAA CAB SING N N 36 49M CAB CAC SING N N 37 49M CAC CAD SING N N 38 49M CAD CAE SING N N 39 49M CAF CAE SING N N 40 49M CAF CAG SING N N 41 49M CAJ CAK SING N N 42 49M CAJ CAI SING N N 43 49M CAG CAH SING N N 44 49M CAM CAL SING N N 45 49M CAM CAN SING N N 46 49M CAH CAI SING N N 47 49M CAL CAK SING N N 48 49M CAN CAO SING N N 49 49M CAO CAP SING N N 50 49M C21 C20 SING N N 51 49M C20 C19 SING N N 52 49M CAP CAQ SING N N 53 49M C19 CAZ SING N N 54 49M CAQ CAR SING N N 55 49M CAZ CAY SING N N 56 49M CAS CAR SING N N 57 49M CAS CAT SING N N 58 49M CAY CAX SING N N 59 49M CAW CAX SING N N 60 49M CAW CAV SING N N 61 49M CAU CAT SING N N 62 49M CAU CAV SING N N 63 49M C6 H1 SING N N 64 49M C6 H2 SING N N 65 49M C2 H3 SING N N 66 49M C4 H4 SING N N 67 49M C5 H5 SING N N 68 49M C5 H6 SING N N 69 49M C9 H7 SING N N 70 49M C9 H8 SING N N 71 49M C10 H9 SING N N 72 49M C10 H10 SING N N 73 49M C11 H11 SING N N 74 49M C11 H12 SING N N 75 49M C12 H13 SING N N 76 49M C12 H14 SING N N 77 49M C13 H15 SING N N 78 49M C13 H16 SING N N 79 49M C14 H17 SING N N 80 49M C14 H18 SING N N 81 49M C16 H19 SING N N 82 49M C16 H20 SING N N 83 49M C17 H21 SING N N 84 49M C17 H22 SING N N 85 49M C19 H23 SING N N 86 49M C19 H24 SING N N 87 49M N2 H25 SING N N 88 49M C3 H26 SING N N 89 49M O3 H27 SING N N 90 49M O4 H28 SING N N 91 49M C7 H29 SING N N 92 49M C7 H30 SING N N 93 49M C8 H31 SING N N 94 49M C8 H32 SING N N 95 49M C15 H33 SING N N 96 49M C15 H34 SING N N 97 49M C18 H35 SING N N 98 49M C18 H36 SING N N 99 49M C18 H37 SING N N 100 49M C1 H38 SING N N 101 49M C1B H39 SING N N 102 49M C1A H40 SING N N 103 49M C2A H41 SING N N 104 49M O2A H42 SING N N 105 49M C3A H43 SING N N 106 49M O3A H44 SING N N 107 49M C4A H45 SING N N 108 49M O4A H46 SING N N 109 49M C5M H47 SING N N 110 49M C6A H48 SING N N 111 49M C6A H49 SING N N 112 49M O5A H50 SING N N 113 49M CAB H51 SING N N 114 49M CAB H52 SING N N 115 49M CAC H53 SING N N 116 49M CAC H54 SING N N 117 49M CAD H55 SING N N 118 49M CAD H56 SING N N 119 49M CAE H57 SING N N 120 49M CAE H58 SING N N 121 49M CAF H59 SING N N 122 49M CAF H60 SING N N 123 49M CAG H61 SING N N 124 49M CAG H62 SING N N 125 49M CAH H63 SING N N 126 49M CAH H64 SING N N 127 49M CAI H65 SING N N 128 49M CAI H66 SING N N 129 49M CAJ H67 SING N N 130 49M CAJ H68 SING N N 131 49M CAK H69 SING N N 132 49M CAK H70 SING N N 133 49M CAL H71 SING N N 134 49M CAL H72 SING N N 135 49M CAM H73 SING N N 136 49M CAM H74 SING N N 137 49M CAN H75 SING N N 138 49M CAN H76 SING N N 139 49M CAO H77 SING N N 140 49M CAO H78 SING N N 141 49M CAP H79 SING N N 142 49M CAP H80 SING N N 143 49M CAQ H81 SING N N 144 49M CAQ H82 SING N N 145 49M CAR H83 SING N N 146 49M CAR H84 SING N N 147 49M CAS H85 SING N N 148 49M CAS H86 SING N N 149 49M CAT H87 SING N N 150 49M CAT H88 SING N N 151 49M CAU H89 SING N N 152 49M CAU H90 SING N N 153 49M CAV H91 SING N N 154 49M CAV H92 SING N N 155 49M CAW H93 SING N N 156 49M CAW H94 SING N N 157 49M CAX H95 SING N N 158 49M CAX H96 SING N N 159 49M CAY H97 SING N N 160 49M CAY H98 SING N N 161 49M CAZ H99 SING N N 162 49M CAZ H100 SING N N 163 49M C20 H101 SING N N 164 49M C20 H102 SING N N 165 49M C21 H103 SING N N 166 49M C21 H104 SING N N 167 49M C21 H105 SING N N 168 # # 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 49M SMILES ACDLabs 12.01 "O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC" 49M InChI InChI 1.03 "InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1" 49M InChIKey InChI 1.03 CSICITALHNIXPU-MSSILZRDSA-N 49M SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 49M SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](C=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 49M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 49M SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C=CC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)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 49M "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol" 49M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(E,3S,4S,5R)-1-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-bis(oxidanyl)nonadec-1-en-3-yl]nonacosanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49M "Create component" 2015-02-17 RCSB 49M "Initial release" 2015-05-27 RCSB 49M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 49M _pdbx_chem_comp_synonyms.name GCK127 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##