data_48G # _chem_comp.id 48G _chem_comp.name "N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C61 H106 N2 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2015-05-29 _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 1027.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48G _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 4Y16 _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 48G C4 C1 C 0 1 N N R 20.638 26.782 -20.214 -4.845 -5.354 3.442 C4 48G 1 48G C5 C2 C 0 1 N N R 21.899 26.929 -21.045 -4.338 -5.223 2.004 C5 48G 2 48G C6 C3 C 0 1 N N N 21.695 26.390 -22.463 -2.945 -5.847 1.895 C6 48G 3 48G C3 C4 C 0 1 N N S 20.857 27.451 -18.844 -6.263 -4.782 3.529 C3 48G 4 48G CAZ C5 C 0 1 N N N 31.772 15.345 -19.195 26.357 6.027 0.938 CAZ 48G 5 48G CAY C6 C 0 1 N N N 31.437 15.618 -20.656 25.253 5.354 0.119 CAY 48G 6 48G CAX C7 C 0 1 N N N 31.620 14.327 -21.469 23.927 5.448 0.877 CAX 48G 7 48G CAW C8 C 0 1 N N N 31.072 14.564 -22.887 22.823 4.775 0.058 CAW 48G 8 48G CAV C9 C 0 1 N N N 32.011 13.937 -23.919 21.497 4.868 0.816 CAV 48G 9 48G CAU C10 C 0 1 N N N 32.277 14.887 -25.088 20.393 4.196 -0.002 CAU 48G 10 48G CAT C11 C 0 1 N N N 33.790 14.977 -25.270 19.068 4.289 0.756 CAT 48G 11 48G CAS C12 C 0 1 N N N 34.119 15.891 -26.444 17.964 3.616 -0.063 CAS 48G 12 48G CAR C13 C 0 1 N N N 35.436 16.615 -26.178 16.638 3.710 0.695 CAR 48G 13 48G CAQ C14 C 0 1 N N N 35.137 18.084 -25.833 15.534 3.037 -0.123 CAQ 48G 14 48G CAP C15 C 0 1 N N N 35.664 18.417 -24.425 14.208 3.130 0.635 CAP 48G 15 48G CAO C16 C 0 1 N N N 36.380 19.769 -24.410 13.104 2.458 -0.184 CAO 48G 16 48G CAN C17 C 0 1 N N N 35.683 20.703 -23.412 11.779 2.551 0.574 CAN 48G 17 48G CAM C18 C 0 1 N N N 36.400 20.660 -22.060 10.675 1.878 -0.245 CAM 48G 18 48G CAL C19 C 0 1 N N N 35.513 21.312 -20.994 9.349 1.972 0.513 CAL 48G 19 48G CAK C20 C 0 1 N N N 35.220 20.260 -19.931 8.245 1.299 -0.305 CAK 48G 20 48G CAJ C21 C 0 1 N N N 34.480 20.884 -18.761 6.919 1.392 0.453 CAJ 48G 21 48G CAI C22 C 0 1 N N N 33.124 20.191 -18.541 5.816 0.720 -0.366 CAI 48G 22 48G CAH C23 C 0 1 N N N 31.994 21.229 -18.677 4.490 0.813 0.392 CAH 48G 23 48G CAG C24 C 0 1 N N N 30.638 20.680 -18.203 3.386 0.141 -0.426 CAG 48G 24 48G CAF C25 C 0 1 N N N 29.706 21.843 -17.807 2.060 0.234 0.332 CAF 48G 25 48G CAE C26 C 0 1 N N N 28.721 22.131 -18.941 0.956 -0.439 -0.487 CAE 48G 26 48G CAD C27 C 0 1 N N N 27.594 23.039 -18.423 -0.369 -0.346 0.271 CAD 48G 27 48G CAC C28 C 0 1 N N N 26.465 23.029 -19.457 -1.473 -1.018 -0.548 CAC 48G 28 48G CAB C29 C 0 1 N N N 25.421 24.118 -19.159 -2.799 -0.925 0.211 CAB 48G 29 48G CAA C30 C 0 1 N N N 25.874 25.524 -19.593 -3.886 -1.587 -0.596 CAA 48G 30 48G OBA O1 O 0 1 N N N 26.449 25.715 -20.663 -3.626 -2.085 -1.671 OBA 48G 31 48G NBG N1 N 0 1 N N N 25.568 26.502 -18.723 -5.148 -1.627 -0.122 NBG 48G 32 48G CBE C31 C 0 1 N N S 25.969 27.897 -18.942 -6.205 -2.271 -0.906 CBE 48G 33 48G CBI C32 C 0 1 N N S 26.050 28.568 -17.569 -7.560 -1.676 -0.519 CBI 48G 34 48G OBK O2 O 0 1 N N N 26.422 29.940 -17.698 -8.584 -2.260 -1.327 OBK 48G 35 48G CBM C33 C 0 1 N N R 27.041 27.855 -16.647 -7.536 -0.163 -0.742 CBM 48G 36 48G OBO O3 O 0 1 N N N 27.026 28.549 -15.396 -6.512 0.421 0.066 OBO 48G 37 48G CBQ C34 C 0 1 N N N 28.461 27.791 -17.280 -8.892 0.431 -0.355 CBQ 48G 38 48G CBS C35 C 0 1 N N N 29.561 27.298 -16.304 -8.910 1.923 -0.694 CBS 48G 39 48G CBV C36 C 0 1 N N N 29.191 26.004 -15.561 -10.266 2.518 -0.307 CBV 48G 40 48G CBW C37 C 0 1 N N N 30.426 25.456 -14.817 -10.284 4.009 -0.647 CBW 48G 41 48G CBX C38 C 0 1 N N N 30.438 25.998 -13.378 -11.640 4.604 -0.260 CBX 48G 42 48G CBY C39 C 0 1 N N N 31.742 25.647 -12.639 -11.658 6.095 -0.599 CBY 48G 43 48G CBZ C40 C 0 1 N N N 31.583 26.020 -11.159 -13.014 6.690 -0.212 CBZ 48G 44 48G CCA C41 C 0 1 N N N 32.813 26.767 -10.671 -13.032 8.182 -0.551 CCA 48G 45 48G CCB C42 C 0 1 N N N 32.534 27.569 -9.388 -14.388 8.776 -0.164 CCB 48G 46 48G CCC C43 C 0 1 N N N 33.266 28.931 -9.523 -14.406 10.268 -0.503 CCC 48G 47 48G CCD C44 C 0 1 N N N 33.617 29.556 -8.163 -15.762 10.862 -0.117 CCD 48G 48 48G CCE C45 C 0 1 N N N 33.430 31.085 -8.264 -15.781 12.354 -0.456 CCE 48G 49 48G CCF C46 C 0 1 N N N 34.777 31.833 -8.234 -17.136 12.948 -0.069 CCF 48G 50 48G CCG C47 C 0 1 N N N 34.608 33.205 -7.552 -17.155 14.440 -0.408 CCG 48G 51 48G CBB C48 C 0 1 N N N 24.935 28.621 -19.802 -6.207 -3.774 -0.621 CBB 48G 52 48G O1 O4 O 0 1 N N N 23.653 28.431 -19.192 -6.534 -3.998 0.751 O1 48G 53 48G C1 C49 C 0 1 N N S 22.538 28.996 -19.891 -6.563 -5.378 1.124 C1 48G 54 48G O5 O5 O 0 1 N N N 22.294 28.318 -21.155 -5.234 -5.901 1.120 O5 48G 55 48G C2 C50 C 0 1 N N R 21.285 28.910 -19.012 -7.160 -5.515 2.527 C2 48G 56 48G O2 O6 O 0 1 N N N 21.543 29.476 -17.734 -8.468 -4.940 2.548 O2 48G 57 48G O3 O7 O 0 1 N N N 19.640 27.423 -18.081 -6.773 -4.966 4.851 O3 48G 58 48G O4 O8 O 0 1 N N N 19.540 27.426 -20.879 -4.862 -6.732 3.820 O4 48G 59 48G O6 O9 O 0 1 N N N 22.965 25.962 -22.966 -2.414 -5.619 0.563 O6 48G 60 48G CCH C51 C 0 1 N N N 23.149 24.595 -22.920 -1.188 -6.108 0.301 CCH 48G 61 48G OCT O10 O 0 1 N N N 22.571 23.888 -22.074 -0.577 -6.709 1.162 OCT 48G 62 48G NCS N2 N 0 1 N N N 24.005 24.043 -23.815 -0.637 -5.931 -0.917 NCS 48G 63 48G CCR C52 C 0 1 Y N N 24.165 22.697 -23.935 0.674 -6.346 -1.157 CCR 48G 64 48G CCI C53 C 0 1 Y N N 25.447 22.147 -23.722 1.096 -6.646 -2.469 CCI 48G 65 48G CCJ C54 C 0 1 Y N N 26.524 22.962 -23.342 0.219 -6.537 -3.560 CCJ 48G 66 48G CCK C55 C 0 1 Y N N 27.776 22.384 -23.125 0.661 -6.834 -4.813 CCK 48G 67 48G CCL C56 C 0 1 Y N N 27.948 21.010 -23.292 1.974 -7.247 -5.031 CCL 48G 68 48G CCM C57 C 0 1 Y N N 26.887 20.195 -23.677 2.852 -7.365 -3.997 CCM 48G 69 48G CCN C58 C 0 1 Y N N 25.638 20.758 -23.896 2.431 -7.066 -2.690 CCN 48G 70 48G CCO C59 C 0 1 Y N N 24.573 19.932 -24.284 3.311 -7.176 -1.599 CCO 48G 71 48G CCP C60 C 0 1 Y N N 23.302 20.482 -24.508 2.876 -6.880 -0.343 CCP 48G 72 48G CCQ C61 C 0 1 Y N N 23.103 21.861 -24.350 1.569 -6.460 -0.115 CCQ 48G 73 48G H1 H1 H 0 1 N N N 20.424 25.714 -20.062 -4.187 -4.801 4.112 H1 48G 74 48G H2 H2 H 0 1 N N N 22.705 26.354 -20.566 -4.286 -4.169 1.731 H2 48G 75 48G H3 H3 H 0 1 N N N 21.287 27.183 -23.108 -2.284 -5.391 2.632 H3 48G 76 48G H4 H4 H 0 1 N N N 20.997 25.540 -22.441 -3.011 -6.919 2.081 H4 48G 77 48G H5 H5 H 0 1 N N N 21.650 26.908 -18.310 -6.242 -3.718 3.292 H5 48G 78 48G H6 H6 H 0 1 N N N 31.642 16.267 -18.610 26.103 7.075 1.098 H6 48G 79 48G H7 H7 H 0 1 N N N 31.101 14.566 -18.805 26.452 5.524 1.900 H7 48G 80 48G H8 H8 H 0 1 N N N 32.815 15.004 -19.116 27.301 5.961 0.397 H8 48G 81 48G H9 H9 H 0 1 N N N 32.108 16.397 -21.047 25.157 5.857 -0.844 H9 48G 82 48G H10 H10 H 0 1 N N N 30.394 15.958 -20.736 25.507 4.307 -0.042 H10 48G 83 48G H11 H11 H 0 1 N N N 31.068 13.505 -20.990 24.023 4.945 1.839 H11 48G 84 48G H12 H12 H 0 1 N N N 32.688 14.070 -21.522 23.673 6.495 1.038 H12 48G 85 48G H13 H13 H 0 1 N N N 30.996 15.646 -23.073 22.727 5.278 -0.904 H13 48G 86 48G H14 H14 H 0 1 N N N 30.076 14.106 -22.974 23.077 3.727 -0.102 H14 48G 87 48G H15 H15 H 0 1 N N N 31.552 13.015 -24.305 21.593 4.366 1.779 H15 48G 88 48G H16 H16 H 0 1 N N N 32.967 13.695 -23.431 21.243 5.916 0.977 H16 48G 89 48G H17 H17 H 0 1 N N N 31.866 15.882 -24.864 20.298 4.698 -0.965 H17 48G 90 48G H18 H18 H 0 1 N N N 31.811 14.495 -26.004 20.647 3.148 -0.163 H18 48G 91 48G H19 H19 H 0 1 N N N 34.194 13.973 -25.466 19.163 3.786 1.718 H19 48G 92 48G H20 H20 H 0 1 N N N 34.244 15.383 -24.354 18.814 5.337 0.916 H20 48G 93 48G H21 H21 H 0 1 N N N 33.314 16.630 -26.569 17.868 4.119 -1.025 H21 48G 94 48G H22 H22 H 0 1 N N N 34.211 15.290 -27.361 18.218 2.569 -0.224 H22 48G 95 48G H23 H23 H 0 1 N N N 35.957 16.137 -25.335 16.734 3.207 1.658 H23 48G 96 48G H24 H24 H 0 1 N N N 36.071 16.568 -27.075 16.384 4.757 0.856 H24 48G 97 48G H25 H25 H 0 1 N N N 35.628 18.737 -26.569 15.438 3.540 -1.086 H25 48G 98 48G H26 H26 H 0 1 N N N 34.050 18.250 -25.863 15.788 1.989 -0.284 H26 48G 99 48G H27 H27 H 0 1 N N N 34.817 18.451 -23.723 14.304 2.628 1.597 H27 48G 100 48G H28 H28 H 0 1 N N N 36.369 17.634 -24.111 13.955 4.178 0.795 H28 48G 101 48G H29 H29 H 0 1 N N N 37.428 19.626 -24.109 13.009 2.960 -1.147 H29 48G 102 48G H30 H30 H 0 1 N N N 36.345 20.214 -25.415 13.358 1.410 -0.345 H30 48G 103 48G H31 H31 H 0 1 N N N 35.703 21.731 -23.802 11.875 2.049 1.537 H31 48G 104 48G H32 H32 H 0 1 N N N 34.639 20.381 -23.281 11.525 3.599 0.735 H32 48G 105 48G H33 H33 H 0 1 N N N 36.599 19.614 -21.783 10.579 2.381 -1.207 H33 48G 106 48G H34 H34 H 0 1 N N N 37.351 21.208 -22.131 10.929 0.831 -0.405 H34 48G 107 48G H35 H35 H 0 1 N N N 36.037 22.167 -20.541 9.445 1.469 1.476 H35 48G 108 48G H36 H36 H 0 1 N N N 34.573 21.658 -21.449 9.095 3.019 0.674 H36 48G 109 48G H37 H37 H 0 1 N N N 34.600 19.464 -20.369 8.149 1.802 -1.268 H37 48G 110 48G H38 H38 H 0 1 N N N 36.168 19.831 -19.574 8.499 0.251 -0.466 H38 48G 111 48G H39 H39 H 0 1 N N N 35.090 20.780 -17.852 7.015 0.890 1.415 H39 48G 112 48G H40 H40 H 0 1 N N N 34.310 21.951 -18.969 6.666 2.440 0.614 H40 48G 113 48G H41 H41 H 0 1 N N N 32.989 19.400 -19.294 5.720 1.222 -1.328 H41 48G 114 48G H42 H42 H 0 1 N N N 33.097 19.748 -17.535 6.069 -0.328 -0.526 H42 48G 115 48G H43 H43 H 0 1 N N N 32.249 22.112 -18.072 4.586 0.311 1.355 H43 48G 116 48G H44 H44 H 0 1 N N N 31.907 21.521 -19.734 4.236 1.861 0.553 H44 48G 117 48G H45 H45 H 0 1 N N N 30.174 20.103 -19.017 3.290 0.643 -1.389 H45 48G 118 48G H46 H46 H 0 1 N N N 30.794 20.026 -17.332 3.640 -0.907 -0.587 H46 48G 119 48G H47 H47 H 0 1 N N N 30.308 22.742 -17.610 2.156 -0.269 1.294 H47 48G 120 48G H48 H48 H 0 1 N N N 29.148 21.570 -16.900 1.806 1.281 0.492 H48 48G 121 48G H49 H49 H 0 1 N N N 28.292 21.185 -19.303 0.861 0.064 -1.449 H49 48G 122 48G H50 H50 H 0 1 N N N 29.248 22.634 -19.765 1.210 -1.487 -0.648 H50 48G 123 48G H51 H51 H 0 1 N N N 27.971 24.064 -18.292 -0.274 -0.848 1.234 H51 48G 124 48G H52 H52 H 0 1 N N N 27.222 22.659 -17.460 -0.623 0.702 0.432 H52 48G 125 48G H53 H53 H 0 1 N N N 25.972 22.046 -19.439 -1.569 -0.516 -1.510 H53 48G 126 48G H54 H54 H 0 1 N N N 26.892 23.206 -20.455 -1.219 -2.066 -0.708 H54 48G 127 48G H55 H55 H 0 1 N N N 25.228 24.131 -18.076 -2.703 -1.427 1.173 H55 48G 128 48G H56 H56 H 0 1 N N N 24.493 23.869 -19.694 -3.053 0.123 0.371 H56 48G 129 48G H57 H57 H 0 1 N N N 25.050 26.272 -17.899 -5.355 -1.229 0.738 H57 48G 130 48G H58 H58 H 0 1 N N N 26.953 27.941 -19.432 -6.023 -2.102 -1.968 H58 48G 131 48G H59 H59 H 0 1 N N N 25.055 28.506 -17.105 -7.762 -1.886 0.531 H59 48G 132 48G H60 H60 H 0 1 N N N 26.467 30.339 -16.837 -8.429 -2.179 -2.278 H60 48G 133 48G H61 H61 H 0 1 N N N 26.691 26.823 -16.499 -7.334 0.047 -1.792 H61 48G 134 48G H62 H62 H 0 1 N N N 27.632 28.132 -14.795 -6.628 0.274 1.015 H62 48G 135 48G H63 H63 H 0 1 N N N 28.427 27.105 -18.139 -9.682 -0.076 -0.908 H63 48G 136 48G H64 H64 H 0 1 N N N 28.732 28.799 -17.627 -9.054 0.300 0.715 H64 48G 137 48G H65 H65 H 0 1 N N N 30.481 27.117 -16.880 -8.120 2.431 -0.142 H65 48G 138 48G H66 H66 H 0 1 N N N 29.743 28.086 -15.559 -8.748 2.055 -1.764 H66 48G 139 48G H67 H67 H 0 1 N N N 28.392 26.216 -14.835 -11.056 2.010 -0.860 H67 48G 140 48G H68 H68 H 0 1 N N N 28.839 25.255 -16.286 -10.428 2.386 0.762 H68 48G 141 48G H69 H69 H 0 1 N N N 30.383 24.357 -14.795 -9.494 4.517 -0.094 H69 48G 142 48G H70 H70 H 0 1 N N N 31.340 25.777 -15.338 -10.122 4.141 -1.716 H70 48G 143 48G H71 H71 H 0 1 N N N 30.332 27.092 -13.410 -12.430 4.096 -0.812 H71 48G 144 48G H72 H72 H 0 1 N N N 29.590 25.563 -12.828 -11.802 4.472 0.810 H72 48G 145 48G H73 H73 H 0 1 N N N 31.941 24.569 -12.730 -10.868 6.603 -0.046 H73 48G 146 48G H74 H74 H 0 1 N N N 32.579 26.212 -13.076 -11.496 6.227 -1.669 H74 48G 147 48G H75 H75 H 0 1 N N N 30.697 26.661 -11.039 -13.804 6.182 -0.765 H75 48G 148 48G H76 H76 H 0 1 N N N 31.455 25.103 -10.565 -13.176 6.558 0.858 H76 48G 149 48G H77 H77 H 0 1 N N N 33.612 26.039 -10.467 -12.242 8.690 0.001 H77 48G 150 48G H78 H78 H 0 1 N N N 33.142 27.461 -11.458 -12.870 8.313 -1.621 H78 48G 151 48G H79 H79 H 0 1 N N N 31.452 27.733 -9.275 -15.179 8.268 -0.717 H79 48G 152 48G H80 H80 H 0 1 N N N 32.915 27.023 -8.513 -14.550 8.645 0.905 H80 48G 153 48G H81 H81 H 0 1 N N N 34.196 28.775 -10.089 -13.616 10.776 0.049 H81 48G 154 48G H82 H82 H 0 1 N N N 32.615 29.627 -10.072 -14.244 10.399 -1.573 H82 48G 155 48G H83 H83 H 0 1 N N N 32.952 29.151 -7.386 -16.553 10.354 -0.669 H83 48G 156 48G H84 H84 H 0 1 N N N 34.662 29.326 -7.907 -15.925 10.731 0.953 H84 48G 157 48G H85 H85 H 0 1 N N N 32.816 31.425 -7.417 -14.990 12.862 0.097 H85 48G 158 48G H86 H86 H 0 1 N N N 32.915 31.319 -9.207 -15.618 12.485 -1.526 H86 48G 159 48G H87 H87 H 0 1 N N N 35.512 31.236 -7.673 -17.927 12.440 -0.622 H87 48G 160 48G H88 H88 H 0 1 N N N 35.134 31.981 -9.264 -17.299 12.817 1.001 H88 48G 161 48G H89 H89 H 0 1 N N N 35.575 33.729 -7.537 -16.364 14.948 0.145 H89 48G 162 48G H90 H90 H 0 1 N N N 33.875 33.805 -8.112 -16.992 14.571 -1.478 H90 48G 163 48G H91 H91 H 0 1 N N N 34.253 33.061 -6.521 -18.121 14.863 -0.132 H91 48G 164 48G H92 H92 H 0 1 N N N 24.932 28.201 -20.819 -6.946 -4.263 -1.256 H92 48G 165 48G H93 H93 H 0 1 N N N 25.172 29.694 -19.850 -5.219 -4.185 -0.831 H93 48G 166 48G H94 H94 H 0 1 N N N 22.738 30.059 -20.091 -7.175 -5.933 0.413 H94 48G 167 48G H95 H95 H 0 1 N N N 20.471 29.458 -19.509 -7.220 -6.569 2.796 H95 48G 168 48G H96 H96 H 0 1 N N N 20.761 29.418 -17.198 -9.089 -5.353 1.932 H96 48G 169 48G H97 H97 H 0 1 N N N 19.784 27.837 -17.238 -7.669 -4.626 4.978 H97 48G 170 48G H98 H98 H 0 1 N N N 18.753 27.332 -20.356 -5.178 -6.889 4.720 H98 48G 171 48G H99 H99 H 0 1 N N N 24.538 24.647 -24.408 -1.152 -5.515 -1.626 H99 48G 172 48G H100 H100 H 0 0 N N N 26.386 24.026 -23.219 -0.801 -6.218 -3.406 H100 48G 173 48G H101 H101 H 0 0 N N N 28.611 23.001 -22.828 -0.016 -6.750 -5.650 H101 48G 174 48G H102 H102 H 0 0 N N N 28.920 20.571 -23.120 2.299 -7.477 -6.034 H102 48G 175 48G H103 H103 H 0 0 N N N 27.035 19.133 -23.804 3.866 -7.686 -4.181 H103 48G 176 48G H104 H104 H 0 0 N N N 24.732 18.871 -24.410 4.330 -7.495 -1.758 H104 48G 177 48G H105 H105 H 0 0 N N N 22.480 19.846 -24.801 3.560 -6.962 0.488 H105 48G 178 48G H106 H106 H 0 0 N N N 22.131 22.288 -24.547 1.250 -6.232 0.891 H106 48G 179 # 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 48G CAS CAR SING N N 1 48G CAS CAT SING N N 2 48G CAR CAQ SING N N 3 48G CAQ CAP SING N N 4 48G CAT CAU SING N N 5 48G CAU CAV SING N N 6 48G CCP CCQ DOUB Y N 7 48G CCP CCO SING Y N 8 48G CAP CAO SING N N 9 48G CAO CAN SING N N 10 48G CCQ CCR SING Y N 11 48G CCO CCN DOUB Y N 12 48G CCR NCS SING N N 13 48G CCR CCI DOUB Y N 14 48G CAV CAW SING N N 15 48G CCN CCI SING Y N 16 48G CCN CCM SING Y N 17 48G NCS CCH SING N N 18 48G CCI CCJ SING Y N 19 48G CCM CCL DOUB Y N 20 48G CAN CAM SING N N 21 48G CCJ CCK DOUB Y N 22 48G CCL CCK SING Y N 23 48G O6 CCH SING N N 24 48G O6 C6 SING N N 25 48G CCH OCT DOUB N N 26 48G CAW CAX SING N N 27 48G C6 C5 SING N N 28 48G CAM CAL SING N N 29 48G CAX CAY SING N N 30 48G O5 C5 SING N N 31 48G O5 C1 SING N N 32 48G C5 C4 SING N N 33 48G CAL CAK SING N N 34 48G O4 C4 SING N N 35 48G OBA CAA DOUB N N 36 48G CAY CAZ SING N N 37 48G C4 C3 SING N N 38 48G CAK CAJ SING N N 39 48G C1 O1 SING N N 40 48G C1 C2 SING N N 41 48G CBB O1 SING N N 42 48G CBB CBE SING N N 43 48G CAA CAB SING N N 44 48G CAA NBG SING N N 45 48G CAC CAB SING N N 46 48G CAC CAD SING N N 47 48G C2 C3 SING N N 48 48G C2 O2 SING N N 49 48G CBE NBG SING N N 50 48G CBE CBI SING N N 51 48G CAE CAD SING N N 52 48G CAE CAF SING N N 53 48G C3 O3 SING N N 54 48G CAJ CAI SING N N 55 48G CAH CAI SING N N 56 48G CAH CAG SING N N 57 48G CAG CAF SING N N 58 48G OBK CBI SING N N 59 48G CBI CBM SING N N 60 48G CBQ CBM SING N N 61 48G CBQ CBS SING N N 62 48G CBM OBO SING N N 63 48G CBS CBV SING N N 64 48G CBV CBW SING N N 65 48G CBW CBX SING N N 66 48G CBX CBY SING N N 67 48G CBY CBZ SING N N 68 48G CBZ CCA SING N N 69 48G CCA CCB SING N N 70 48G CCC CCB SING N N 71 48G CCC CCD SING N N 72 48G CCE CCF SING N N 73 48G CCE CCD SING N N 74 48G CCF CCG SING N N 75 48G C4 H1 SING N N 76 48G C5 H2 SING N N 77 48G C6 H3 SING N N 78 48G C6 H4 SING N N 79 48G C3 H5 SING N N 80 48G CAZ H6 SING N N 81 48G CAZ H7 SING N N 82 48G CAZ H8 SING N N 83 48G CAY H9 SING N N 84 48G CAY H10 SING N N 85 48G CAX H11 SING N N 86 48G CAX H12 SING N N 87 48G CAW H13 SING N N 88 48G CAW H14 SING N N 89 48G CAV H15 SING N N 90 48G CAV H16 SING N N 91 48G CAU H17 SING N N 92 48G CAU H18 SING N N 93 48G CAT H19 SING N N 94 48G CAT H20 SING N N 95 48G CAS H21 SING N N 96 48G CAS H22 SING N N 97 48G CAR H23 SING N N 98 48G CAR H24 SING N N 99 48G CAQ H25 SING N N 100 48G CAQ H26 SING N N 101 48G CAP H27 SING N N 102 48G CAP H28 SING N N 103 48G CAO H29 SING N N 104 48G CAO H30 SING N N 105 48G CAN H31 SING N N 106 48G CAN H32 SING N N 107 48G CAM H33 SING N N 108 48G CAM H34 SING N N 109 48G CAL H35 SING N N 110 48G CAL H36 SING N N 111 48G CAK H37 SING N N 112 48G CAK H38 SING N N 113 48G CAJ H39 SING N N 114 48G CAJ H40 SING N N 115 48G CAI H41 SING N N 116 48G CAI H42 SING N N 117 48G CAH H43 SING N N 118 48G CAH H44 SING N N 119 48G CAG H45 SING N N 120 48G CAG H46 SING N N 121 48G CAF H47 SING N N 122 48G CAF H48 SING N N 123 48G CAE H49 SING N N 124 48G CAE H50 SING N N 125 48G CAD H51 SING N N 126 48G CAD H52 SING N N 127 48G CAC H53 SING N N 128 48G CAC H54 SING N N 129 48G CAB H55 SING N N 130 48G CAB H56 SING N N 131 48G NBG H57 SING N N 132 48G CBE H58 SING N N 133 48G CBI H59 SING N N 134 48G OBK H60 SING N N 135 48G CBM H61 SING N N 136 48G OBO H62 SING N N 137 48G CBQ H63 SING N N 138 48G CBQ H64 SING N N 139 48G CBS H65 SING N N 140 48G CBS H66 SING N N 141 48G CBV H67 SING N N 142 48G CBV H68 SING N N 143 48G CBW H69 SING N N 144 48G CBW H70 SING N N 145 48G CBX H71 SING N N 146 48G CBX H72 SING N N 147 48G CBY H73 SING N N 148 48G CBY H74 SING N N 149 48G CBZ H75 SING N N 150 48G CBZ H76 SING N N 151 48G CCA H77 SING N N 152 48G CCA H78 SING N N 153 48G CCB H79 SING N N 154 48G CCB H80 SING N N 155 48G CCC H81 SING N N 156 48G CCC H82 SING N N 157 48G CCD H83 SING N N 158 48G CCD H84 SING N N 159 48G CCE H85 SING N N 160 48G CCE H86 SING N N 161 48G CCF H87 SING N N 162 48G CCF H88 SING N N 163 48G CCG H89 SING N N 164 48G CCG H90 SING N N 165 48G CCG H91 SING N N 166 48G CBB H92 SING N N 167 48G CBB H93 SING N N 168 48G C1 H94 SING N N 169 48G C2 H95 SING N N 170 48G O2 H96 SING N N 171 48G O3 H97 SING N N 172 48G O4 H98 SING N N 173 48G NCS H99 SING N N 174 48G CCJ H100 SING N N 175 48G CCK H101 SING N N 176 48G CCL H102 SING N N 177 48G CCM H103 SING N N 178 48G CCO H104 SING N N 179 48G CCP H105 SING N N 180 48G CCQ H106 SING N N 181 # 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 48G SMILES ACDLabs 12.01 "O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc3c2ccccc2ccc3" 48G InChI InChI 1.03 ;InChI=1S/C61H106N2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(65)62-52(56(66)53(64)45-36-34-32-30-28-16-14-12-10-8-6-4-2)47-71-60-59(69)58(68)57(67)54(73-60)48-72-61(70)63-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,64,66-69H,3-37,45-48H2,1-2H3,(H,62,65)(H,63,70)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1 ; 48G InChIKey InChI 1.03 FWXGYYGDUQYCLV-DBQLOCGYSA-N 48G SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 48G SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 48G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2cccc3c2cccc3)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 48G SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2cccc3c2cccc3)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 48G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide" 48G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-bis(oxidanyl)octadecoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl N-naphthalen-1-ylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 48G "Create component" 2015-02-12 RCSB 48G "Initial release" 2015-06-03 RCSB #