data_1L9 # _chem_comp.id 1L9 _chem_comp.name "N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H103 Cl N2 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-15 _chem_comp.pdbx_modified_date 2013-08-23 _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 1011.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1L9 _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 4IRJ _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 1L9 CAZ CAZ C 0 1 N N N 8.383 16.214 19.091 -26.297 6.129 -0.972 CAZ 1L9 1 1L9 CAY CAY C 0 1 N N N 7.622 15.502 20.215 -25.183 5.522 -0.117 CAY 1L9 2 1L9 CAX CAX C 0 1 N N N 8.430 14.310 20.753 -23.872 5.535 -0.906 CAX 1L9 3 1L9 CAW CAW C 0 1 N N N 8.795 14.573 22.217 -22.757 4.928 -0.052 CAW 1L9 4 1L9 CAV CAV C 0 1 N N N 7.861 13.785 23.145 -21.446 4.940 -0.840 CAV 1L9 5 1L9 CAU CAU C 0 1 N N N 7.660 14.558 24.457 -20.331 4.333 0.014 CAU 1L9 6 1L9 CAT CAT C 0 1 N N N 6.188 14.952 24.607 -19.020 4.345 -0.775 CAT 1L9 7 1L9 CAS CAS C 0 1 N N N 6.029 15.915 25.781 -17.905 3.738 0.080 CAS 1L9 8 1L9 CAR CAR C 0 1 N N N 4.592 16.433 25.818 -16.594 3.751 -0.709 CAR 1L9 9 1L9 CAQ CAQ C 0 1 N N N 4.582 17.955 25.598 -15.479 3.144 0.146 CAQ 1L9 10 1L9 CAP CAP C 0 1 N N N 4.341 18.303 24.122 -14.168 3.156 -0.643 CAP 1L9 11 1L9 CAO CAO C 0 1 N N N 3.464 19.555 24.018 -13.054 2.549 0.211 CAO 1L9 12 1L9 CAN CAN C 0 1 N N N 4.080 20.550 23.030 -11.743 2.562 -0.577 CAN 1L9 13 1L9 CAM CAM C 0 1 N N N 3.569 20.277 21.612 -10.628 1.955 0.277 CAM 1L9 14 1L9 CAL CAL C 0 1 N N N 4.303 21.198 20.625 -9.317 1.967 -0.512 CAL 1L9 15 1L9 CAK CAK C 0 1 N N N 4.567 20.467 19.298 -8.202 1.360 0.343 CAK 1L9 16 1L9 CAJ CAJ C 0 1 N N N 5.984 19.887 19.332 -6.891 1.372 -0.446 CAJ 1L9 17 1L9 CAI CAI C 0 1 N N N 6.760 20.251 18.062 -5.776 0.766 0.408 CAI 1L9 18 1L9 CAH CAH C 0 1 N N N 7.855 21.275 18.392 -4.465 0.778 -0.380 CAH 1L9 19 1L9 CAG CAG C 0 1 N N N 9.222 20.647 18.126 -3.350 0.171 0.474 CAG 1L9 20 1L9 CAF CAF C 0 1 N N N 10.233 21.744 17.786 -2.039 0.183 -0.315 CAF 1L9 21 1L9 CAE CAE C 0 1 N N N 11.014 22.120 19.052 -0.925 -0.424 0.540 CAE 1L9 22 1L9 CAD CAD C 0 1 N N N 12.144 23.096 18.716 0.387 -0.412 -0.249 CAD 1L9 23 1L9 CAC CAC C 0 1 N N N 13.190 23.066 19.830 1.501 -1.018 0.605 CAC 1L9 24 1L9 CAB CAB C 0 1 N N N 14.318 24.048 19.484 2.812 -1.006 -0.183 CAB 1L9 25 1L9 CAA CAA C 0 1 N N N 13.930 25.486 19.858 3.910 -1.604 0.658 CAA 1L9 26 1L9 OAA OAA O 0 1 N N N 13.469 25.732 20.976 3.668 -2.000 1.778 OAA 1L9 27 1L9 N2 N2 N 0 1 N N N 14.158 26.410 18.897 5.161 -1.697 0.166 N2 1L9 28 1L9 C2 C2 C 0 1 N N S 13.811 27.829 19.072 6.229 -2.279 0.984 C2 1L9 29 1L9 C3 C3 C 0 1 N N S 13.712 28.562 17.724 7.581 -1.734 0.520 C3 1L9 30 1L9 O3 O3 O 0 1 N N N 13.124 29.841 17.937 8.630 -2.396 1.230 O3 1L9 31 1L9 C4 C4 C 0 1 N N R 12.917 27.866 16.618 7.648 -0.231 0.795 C4 1L9 32 1L9 O4 O4 O 0 1 N N N 13.052 28.687 15.458 6.599 0.431 0.086 O4 1L9 33 1L9 C5 C5 C 0 1 N N N 11.422 27.700 16.964 9.000 0.314 0.331 C5 1L9 34 1L9 C6 C6 C 0 1 N N N 10.603 27.354 15.702 9.116 1.789 0.719 C6 1L9 35 1L9 C7 C7 C 0 1 N N N 10.691 25.855 15.370 10.469 2.333 0.254 C7 1L9 36 1L9 C8 C8 C 0 1 N N N 9.412 25.398 14.649 10.585 3.809 0.642 C8 1L9 37 1L9 C9 C9 C 0 1 N N N 9.471 25.793 13.159 11.937 4.353 0.178 C9 1L9 38 1L9 C10 C10 C 0 1 N N N 8.186 25.384 12.417 12.054 5.829 0.566 C10 1L9 39 1L9 C11 C11 C 0 1 N N N 8.233 25.918 10.979 13.406 6.373 0.101 C11 1L9 40 1L9 C12 C12 C 0 1 N N N 6.974 26.729 10.685 13.523 7.848 0.489 C12 1L9 41 1L9 C13 C13 C 0 1 N N N 7.001 27.279 9.246 14.875 8.393 0.025 C13 1L9 42 1L9 C14 C14 C 0 1 N N N 7.065 28.820 9.281 14.991 9.868 0.413 C14 1L9 43 1L9 C15 C15 C 0 1 N N N 5.955 29.463 8.438 16.344 10.413 -0.052 C15 1L9 44 1L9 C16 C16 C 0 1 N N N 6.345 30.921 8.121 16.460 11.888 0.336 C16 1L9 45 1L9 C17 C17 C 0 1 N N N 5.118 31.847 8.231 17.812 12.432 -0.128 C17 1L9 46 1L9 C18 C18 C 0 1 N N N 5.413 33.236 7.642 17.928 13.908 0.260 C18 1L9 47 1L9 C1 C1 C 0 1 N N N 14.885 28.545 19.908 6.214 -3.801 0.836 C1 1L9 48 1L9 O1A O1A O 0 1 N N N 16.099 28.681 19.137 6.521 -4.151 -0.515 O1A 1L9 49 1L9 C1A C1A C 0 1 N N S 17.252 29.088 19.903 6.533 -5.558 -0.763 C1A 1L9 50 1L9 O6A O6A O 0 1 N N N 17.426 28.338 21.138 5.199 -6.066 -0.695 O6A 1L9 51 1L9 C2A C2A C 0 1 N N R 18.501 28.942 19.027 7.110 -5.827 -2.156 C2A 1L9 52 1L9 O2A O2A O 0 1 N N N 18.253 29.493 17.720 8.423 -5.271 -2.244 O2A 1L9 53 1L9 C3A C3A C 0 1 N N S 18.905 27.463 18.873 6.205 -5.178 -3.208 C3A 1L9 54 1L9 O3A O3A O 0 1 N N N 20.167 27.388 18.200 6.695 -5.485 -4.515 O3A 1L9 55 1L9 C4A C4A C 0 1 N N R 18.991 26.759 20.227 4.784 -5.726 -3.051 C4A 1L9 56 1L9 O4A O4A O 0 1 N N N 20.051 27.341 21.017 4.784 -7.133 -3.303 O4A 1L9 57 1L9 C5M C5M C 0 1 N N R 17.636 26.943 20.908 4.297 -5.461 -1.624 C5M 1L9 58 1L9 C6A C6A C 0 1 N N N 17.469 26.135 22.206 2.901 -6.059 -1.442 C6A 1L9 59 1L9 OAZ OAZ O 0 1 N N N 18.702 25.999 22.919 2.391 -5.707 -0.129 OAZ 1L9 60 1L9 CCI CCI C 0 1 N N N 18.878 24.741 23.431 1.164 -6.159 0.192 CCI 1L9 61 1L9 OCK OCK O 0 1 N N N 19.703 24.576 24.329 0.536 -6.829 -0.604 OCK 1L9 62 1L9 NCJ NCJ N 0 1 N N N 18.166 23.689 22.958 0.632 -5.867 1.395 NCJ 1L9 63 1L9 CCU CCU C 0 1 Y N N 18.379 22.463 23.468 -0.684 -6.246 1.689 CCU 1L9 64 1L9 CCL CCL C 0 1 Y N N 17.613 21.982 24.542 -1.032 -6.600 2.986 CCL 1L9 65 1L9 CCQ CCQ C 0 1 Y N N 17.846 20.701 25.054 -2.331 -6.973 3.274 CCQ 1L9 66 1L9 CCR CCR C 0 1 Y N N 18.843 19.900 24.484 -3.284 -6.995 2.271 CCR 1L9 67 1L9 CL1 CL1 CL 0 0 N N N 19.152 18.310 25.099 -4.915 -7.464 2.635 CL1 1L9 68 1L9 CCS CCS C 0 1 Y N N 19.605 20.370 23.411 -2.939 -6.643 0.978 CCS 1L9 69 1L9 CCT CCT C 0 1 Y N N 19.371 21.648 22.905 -1.643 -6.264 0.686 CCT 1L9 70 1L9 H1 H1 H 0 1 N N N 7.786 17.061 18.723 -26.416 5.543 -1.883 H1 1L9 71 1L9 H2 H2 H 0 1 N N N 9.345 16.583 19.476 -27.231 6.120 -0.410 H2 1L9 72 1L9 H3 H3 H 0 1 N N N 8.564 15.508 18.267 -26.039 7.156 -1.231 H3 1L9 73 1L9 H4 H4 H 0 1 N N N 7.440 16.213 21.034 -25.064 6.108 0.794 H4 1L9 74 1L9 H5 H5 H 0 1 N N N 6.660 15.139 19.825 -25.441 4.496 0.142 H5 1L9 75 1L9 H6 H6 H 0 1 N N N 7.826 13.393 20.683 -23.990 4.949 -1.817 H6 1L9 76 1L9 H7 H7 H 0 1 N N N 9.349 14.190 20.160 -23.613 6.561 -1.165 H7 1L9 77 1L9 H8 H8 H 0 1 N N N 9.834 14.259 22.395 -22.638 5.513 0.860 H8 1L9 78 1L9 H9 H9 H 0 1 N N N 8.696 15.648 22.429 -23.015 3.901 0.207 H9 1L9 79 1L9 H10 H10 H 0 1 N N N 6.888 13.644 22.651 -21.565 4.354 -1.752 H10 1L9 80 1L9 H11 H11 H 0 1 N N N 8.306 12.803 23.364 -21.187 5.967 -1.099 H11 1L9 81 1L9 H12 H12 H 0 1 N N N 7.956 13.922 25.304 -20.212 4.919 0.926 H12 1L9 82 1L9 H13 H13 H 0 1 N N N 8.281 15.466 24.445 -20.590 3.306 0.273 H13 1L9 83 1L9 H14 H14 H 0 1 N N N 5.845 15.442 23.684 -19.139 3.760 -1.686 H14 1L9 84 1L9 H15 H15 H 0 1 N N N 5.585 14.050 24.790 -18.761 5.372 -1.033 H15 1L9 85 1L9 H16 H16 H 0 1 N N N 6.254 15.389 26.721 -17.786 4.324 0.991 H16 1L9 86 1L9 H17 H17 H 0 1 N N N 6.722 16.761 25.659 -18.164 2.712 0.339 H17 1L9 87 1L9 H18 H18 H 0 1 N N N 4.146 16.202 26.797 -16.713 3.165 -1.620 H18 1L9 88 1L9 H19 H19 H 0 1 N N N 4.007 15.945 25.024 -16.336 4.777 -0.968 H19 1L9 89 1L9 H20 H20 H 0 1 N N N 5.552 18.369 25.910 -15.361 3.730 1.057 H20 1L9 90 1L9 H21 H21 H 0 1 N N N 3.781 18.400 26.207 -15.738 2.117 0.405 H21 1L9 91 1L9 H22 H22 H 0 1 N N N 3.835 17.461 23.627 -14.287 2.570 -1.555 H22 1L9 92 1L9 H23 H23 H 0 1 N N N 5.306 18.492 23.629 -13.910 4.183 -0.902 H23 1L9 93 1L9 H24 H24 H 0 1 N N N 3.386 20.027 25.008 -12.935 3.135 1.123 H24 1L9 94 1L9 H25 H25 H 0 1 N N N 2.461 19.269 23.668 -13.312 1.523 0.470 H25 1L9 95 1L9 H26 H26 H 0 1 N N N 5.175 20.447 23.047 -11.861 1.976 -1.489 H26 1L9 96 1L9 H27 H27 H 0 1 N N N 3.803 21.573 23.325 -11.484 3.588 -0.836 H27 1L9 97 1L9 H28 H28 H 0 1 N N N 2.488 20.475 21.566 -10.509 2.540 1.189 H28 1L9 98 1L9 H29 H29 H 0 1 N N N 3.761 19.227 21.348 -10.887 0.928 0.536 H29 1L9 99 1L9 H30 H30 H 0 1 N N N 5.263 21.508 21.065 -9.436 1.381 -1.423 H30 1L9 100 1L9 H31 H31 H 0 1 N N N 3.685 22.087 20.431 -9.058 2.994 -0.771 H31 1L9 101 1L9 H32 H32 H 0 1 N N N 4.476 21.175 18.461 -8.083 1.946 1.254 H32 1L9 102 1L9 H33 H33 H 0 1 N N N 3.837 19.654 19.171 -8.461 0.333 0.602 H33 1L9 103 1L9 H34 H34 H 0 1 N N N 5.922 18.792 19.414 -7.010 0.787 -1.358 H34 1L9 104 1L9 H35 H35 H 0 1 N N N 6.516 20.290 20.206 -6.632 2.399 -0.705 H35 1L9 105 1L9 H36 H36 H 0 1 N N N 6.068 20.682 17.323 -5.657 1.351 1.320 H36 1L9 106 1L9 H37 H37 H 0 1 N N N 7.223 19.344 17.645 -6.035 -0.261 0.667 H37 1L9 107 1L9 H38 H38 H 0 1 N N N 7.729 22.166 17.759 -4.584 0.192 -1.292 H38 1L9 108 1L9 H39 H39 H 0 1 N N N 7.782 21.564 19.451 -4.207 1.804 -0.639 H39 1L9 109 1L9 H40 H40 H 0 1 N N N 9.145 19.946 17.282 -3.231 0.757 1.386 H40 1L9 110 1L9 H41 H41 H 0 1 N N N 9.557 20.106 19.023 -3.609 -0.856 0.733 H41 1L9 111 1L9 H42 H42 H 0 1 N N N 10.931 21.377 17.019 -2.158 -0.403 -1.226 H42 1L9 112 1L9 H43 H43 H 0 1 N N N 9.702 22.629 17.405 -1.781 1.210 -0.573 H43 1L9 113 1L9 H44 H44 H 0 1 N N N 10.330 22.593 19.772 -0.806 0.162 1.451 H44 1L9 114 1L9 H45 H45 H 0 1 N N N 11.442 21.210 19.497 -1.183 -1.450 0.799 H45 1L9 115 1L9 H46 H46 H 0 1 N N N 12.612 22.802 17.765 0.268 -0.997 -1.161 H46 1L9 116 1L9 H47 H47 H 0 1 N N N 11.735 24.113 18.624 0.645 0.615 -0.508 H47 1L9 117 1L9 H48 H48 H 0 1 N N N 12.724 23.361 20.782 1.620 -0.433 1.517 H48 1L9 118 1L9 H49 H49 H 0 1 N N N 13.601 22.050 19.922 1.243 -2.045 0.864 H49 1L9 119 1L9 H50 H50 H 0 1 N N N 15.225 23.764 20.039 2.693 -1.592 -1.095 H50 1L9 120 1L9 H51 H51 H 0 1 N N N 14.519 23.999 18.404 3.071 0.021 -0.442 H51 1L9 121 1L9 H52 H52 H 0 1 N N N 14.577 26.118 18.037 5.355 -1.380 -0.730 H52 1L9 122 1L9 H53 H53 H 0 1 N N N 12.845 27.912 19.591 6.070 -2.014 2.030 H53 1L9 123 1L9 H54 H54 H 0 1 N N N 14.738 28.703 17.352 7.697 -1.913 -0.549 H54 1L9 124 1L9 H55 H55 H 0 1 N N N 13.599 30.298 18.621 8.548 -2.342 2.192 H55 1L9 125 1L9 H56 H56 H 0 1 N N N 13.351 26.872 16.437 7.532 -0.052 1.865 H56 1L9 126 1L9 H57 H57 H 0 1 N N N 13.973 28.788 15.246 6.639 0.315 -0.874 H57 1L9 127 1L9 H58 H58 H 0 1 N N N 11.044 28.640 17.393 9.802 -0.251 0.806 H58 1L9 128 1L9 H59 H59 H 0 1 N N N 11.310 26.890 17.700 9.079 0.215 -0.752 H59 1L9 129 1L9 H60 H60 H 0 1 N N N 10.994 27.932 14.852 8.315 2.354 0.244 H60 1L9 130 1L9 H61 H61 H 0 1 N N N 9.550 27.621 15.874 9.038 1.887 1.802 H61 1L9 131 1L9 H62 H62 H 0 1 N N N 10.808 25.282 16.302 11.271 1.768 0.730 H62 1L9 132 1L9 H63 H63 H 0 1 N N N 11.559 25.677 14.719 10.547 2.235 -0.828 H63 1L9 133 1L9 H64 H64 H 0 1 N N N 8.540 25.877 15.118 9.783 4.374 0.167 H64 1L9 134 1L9 H65 H65 H 0 1 N N N 9.319 24.305 14.732 10.506 3.907 1.725 H65 1L9 135 1L9 H66 H66 H 0 1 N N N 10.330 25.291 12.690 12.739 3.788 0.653 H66 1L9 136 1L9 H67 H67 H 0 1 N N N 9.597 26.883 13.083 12.016 4.255 -0.905 H67 1L9 137 1L9 H68 H68 H 0 1 N N N 7.313 25.806 12.936 11.252 6.394 0.090 H68 1L9 138 1L9 H69 H69 H 0 1 N N N 8.107 24.287 12.398 11.975 5.927 1.649 H69 1L9 139 1L9 H70 H70 H 0 1 N N N 8.294 25.073 10.278 14.208 5.808 0.577 H70 1L9 140 1L9 H71 H71 H 0 1 N N N 9.118 26.560 10.857 13.485 6.275 -0.981 H71 1L9 141 1L9 H72 H72 H 0 1 N N N 6.914 27.570 11.391 12.721 8.413 0.014 H72 1L9 142 1L9 H73 H73 H 0 1 N N N 6.092 26.083 10.808 13.444 7.947 1.572 H73 1L9 143 1L9 H74 H74 H 0 1 N N N 6.090 26.963 8.716 15.677 7.828 0.500 H74 1L9 144 1L9 H75 H75 H 0 1 N N N 7.885 26.888 8.721 14.953 8.295 -1.058 H75 1L9 145 1L9 H76 H76 H 0 1 N N N 8.041 29.144 8.889 14.189 10.433 -0.062 H76 1L9 146 1L9 H77 H77 H 0 1 N N N 6.959 29.156 10.323 14.912 9.966 1.495 H77 1L9 147 1L9 H78 H78 H 0 1 N N N 5.010 29.448 9.000 17.145 9.847 0.424 H78 1L9 148 1L9 H79 H79 H 0 1 N N N 5.833 28.902 7.500 16.422 10.314 -1.135 H79 1L9 149 1L9 H80 H80 H 0 1 N N N 6.747 30.974 7.098 15.658 12.453 -0.139 H80 1L9 150 1L9 H81 H81 H 0 1 N N N 7.114 31.253 8.835 16.381 11.986 1.419 H81 1L9 151 1L9 H82 H82 H 0 1 N N N 4.846 31.958 9.291 18.614 11.867 0.347 H82 1L9 152 1L9 H83 H83 H 0 1 N N N 4.278 31.396 7.682 17.891 12.334 -1.211 H83 1L9 153 1L9 H84 H84 H 0 1 N N N 4.520 33.872 7.735 18.892 14.295 -0.071 H84 1L9 154 1L9 H85 H85 H 0 1 N N N 6.249 33.696 8.189 17.127 14.473 -0.216 H85 1L9 155 1L9 H86 H86 H 0 1 N N N 5.681 33.134 6.580 17.850 14.006 1.342 H86 1L9 156 1L9 H87 H87 H 0 1 N N N 14.520 29.543 20.193 6.957 -4.239 1.502 H87 1L9 157 1L9 H88 H88 H 0 1 N N N 15.093 27.958 20.815 5.225 -4.182 1.093 H88 1L9 158 1L9 H89 H89 H 0 1 N N N 17.148 30.154 20.155 7.149 -6.054 -0.013 H89 1L9 159 1L9 H90 H90 H 0 1 N N N 19.331 29.481 19.507 7.157 -6.902 -2.329 H90 1L9 160 1L9 H91 H91 H 0 1 N N N 18.003 30.406 17.803 9.048 -5.634 -1.602 H91 1L9 161 1L9 H92 H92 H 0 1 N N N 18.135 26.959 18.270 6.197 -4.097 -3.065 H92 1L9 162 1L9 H93 H93 H 0 1 N N N 20.421 26.478 18.102 7.595 -5.173 -4.681 H93 1L9 163 1L9 H94 H94 H 0 1 N N N 19.175 25.686 20.068 4.122 -5.228 -3.760 H94 1L9 164 1L9 H95 H95 H 0 1 N N N 20.100 26.900 21.857 5.086 -7.373 -4.189 H95 1L9 165 1L9 H96 H96 H 0 1 N N N 16.868 26.587 20.205 4.259 -4.386 -1.446 H96 1L9 166 1L9 H97 H97 H 0 1 N N N 16.741 26.648 22.852 2.234 -5.664 -2.209 H97 1L9 167 1L9 H98 H98 H 0 1 N N N 17.093 25.133 21.954 2.955 -7.144 -1.531 H98 1L9 168 1L9 H99 H99 H 0 1 N N N 17.488 23.823 22.236 1.160 -5.395 2.058 H99 1L9 169 1L9 H100 H100 H 0 0 N N N 16.842 22.603 24.974 -0.289 -6.584 3.769 H100 1L9 170 1L9 H101 H101 H 0 0 N N N 17.261 20.332 25.883 -2.602 -7.248 4.282 H101 1L9 171 1L9 H102 H102 H 0 0 N N N 20.372 19.746 22.976 -3.685 -6.661 0.197 H102 1L9 172 1L9 H103 H103 H 0 0 N N N 19.957 22.012 22.074 -1.375 -5.989 -0.323 H103 1L9 173 # 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 1L9 C18 C17 SING N N 1 1L9 C16 C17 SING N N 2 1L9 C16 C15 SING N N 3 1L9 C15 C14 SING N N 4 1L9 C13 C14 SING N N 5 1L9 C13 C12 SING N N 6 1L9 C12 C11 SING N N 7 1L9 C11 C10 SING N N 8 1L9 C10 C9 SING N N 9 1L9 C9 C8 SING N N 10 1L9 C8 C7 SING N N 11 1L9 C7 C6 SING N N 12 1L9 O4 C4 SING N N 13 1L9 C6 C5 SING N N 14 1L9 C4 C5 SING N N 15 1L9 C4 C3 SING N N 16 1L9 O2A C2A SING N N 17 1L9 C3 O3 SING N N 18 1L9 C3 C2 SING N N 19 1L9 CAF CAG SING N N 20 1L9 CAF CAE SING N N 21 1L9 CAI CAH SING N N 22 1L9 CAI CAJ SING N N 23 1L9 CAG CAH SING N N 24 1L9 O3A C3A SING N N 25 1L9 CAD CAE SING N N 26 1L9 CAD CAC SING N N 27 1L9 C3A C2A SING N N 28 1L9 C3A C4A SING N N 29 1L9 N2 C2 SING N N 30 1L9 N2 CAA SING N N 31 1L9 C2A C1A SING N N 32 1L9 C2 C1 SING N N 33 1L9 CAZ CAY SING N N 34 1L9 O1A C1A SING N N 35 1L9 O1A C1 SING N N 36 1L9 CAK CAJ SING N N 37 1L9 CAK CAL SING N N 38 1L9 CAB CAC SING N N 39 1L9 CAB CAA SING N N 40 1L9 CAA OAA DOUB N N 41 1L9 C1A O6A SING N N 42 1L9 CAY CAX SING N N 43 1L9 C4A C5M SING N N 44 1L9 C4A O4A SING N N 45 1L9 CAL CAM SING N N 46 1L9 CAX CAW SING N N 47 1L9 C5M O6A SING N N 48 1L9 C5M C6A SING N N 49 1L9 CAM CAN SING N N 50 1L9 C6A OAZ SING N N 51 1L9 CAW CAV SING N N 52 1L9 CCT CCS DOUB Y N 53 1L9 CCT CCU SING Y N 54 1L9 OAZ CCI SING N N 55 1L9 NCJ CCI SING N N 56 1L9 NCJ CCU SING N N 57 1L9 CAN CAO SING N N 58 1L9 CAV CAU SING N N 59 1L9 CCS CCR SING Y N 60 1L9 CCI OCK DOUB N N 61 1L9 CCU CCL DOUB Y N 62 1L9 CAO CAP SING N N 63 1L9 CAP CAQ SING N N 64 1L9 CAU CAT SING N N 65 1L9 CCR CCQ DOUB Y N 66 1L9 CCR CL1 SING N N 67 1L9 CCL CCQ SING Y N 68 1L9 CAT CAS SING N N 69 1L9 CAQ CAR SING N N 70 1L9 CAS CAR SING N N 71 1L9 CAZ H1 SING N N 72 1L9 CAZ H2 SING N N 73 1L9 CAZ H3 SING N N 74 1L9 CAY H4 SING N N 75 1L9 CAY H5 SING N N 76 1L9 CAX H6 SING N N 77 1L9 CAX H7 SING N N 78 1L9 CAW H8 SING N N 79 1L9 CAW H9 SING N N 80 1L9 CAV H10 SING N N 81 1L9 CAV H11 SING N N 82 1L9 CAU H12 SING N N 83 1L9 CAU H13 SING N N 84 1L9 CAT H14 SING N N 85 1L9 CAT H15 SING N N 86 1L9 CAS H16 SING N N 87 1L9 CAS H17 SING N N 88 1L9 CAR H18 SING N N 89 1L9 CAR H19 SING N N 90 1L9 CAQ H20 SING N N 91 1L9 CAQ H21 SING N N 92 1L9 CAP H22 SING N N 93 1L9 CAP H23 SING N N 94 1L9 CAO H24 SING N N 95 1L9 CAO H25 SING N N 96 1L9 CAN H26 SING N N 97 1L9 CAN H27 SING N N 98 1L9 CAM H28 SING N N 99 1L9 CAM H29 SING N N 100 1L9 CAL H30 SING N N 101 1L9 CAL H31 SING N N 102 1L9 CAK H32 SING N N 103 1L9 CAK H33 SING N N 104 1L9 CAJ H34 SING N N 105 1L9 CAJ H35 SING N N 106 1L9 CAI H36 SING N N 107 1L9 CAI H37 SING N N 108 1L9 CAH H38 SING N N 109 1L9 CAH H39 SING N N 110 1L9 CAG H40 SING N N 111 1L9 CAG H41 SING N N 112 1L9 CAF H42 SING N N 113 1L9 CAF H43 SING N N 114 1L9 CAE H44 SING N N 115 1L9 CAE H45 SING N N 116 1L9 CAD H46 SING N N 117 1L9 CAD H47 SING N N 118 1L9 CAC H48 SING N N 119 1L9 CAC H49 SING N N 120 1L9 CAB H50 SING N N 121 1L9 CAB H51 SING N N 122 1L9 N2 H52 SING N N 123 1L9 C2 H53 SING N N 124 1L9 C3 H54 SING N N 125 1L9 O3 H55 SING N N 126 1L9 C4 H56 SING N N 127 1L9 O4 H57 SING N N 128 1L9 C5 H58 SING N N 129 1L9 C5 H59 SING N N 130 1L9 C6 H60 SING N N 131 1L9 C6 H61 SING N N 132 1L9 C7 H62 SING N N 133 1L9 C7 H63 SING N N 134 1L9 C8 H64 SING N N 135 1L9 C8 H65 SING N N 136 1L9 C9 H66 SING N N 137 1L9 C9 H67 SING N N 138 1L9 C10 H68 SING N N 139 1L9 C10 H69 SING N N 140 1L9 C11 H70 SING N N 141 1L9 C11 H71 SING N N 142 1L9 C12 H72 SING N N 143 1L9 C12 H73 SING N N 144 1L9 C13 H74 SING N N 145 1L9 C13 H75 SING N N 146 1L9 C14 H76 SING N N 147 1L9 C14 H77 SING N N 148 1L9 C15 H78 SING N N 149 1L9 C15 H79 SING N N 150 1L9 C16 H80 SING N N 151 1L9 C16 H81 SING N N 152 1L9 C17 H82 SING N N 153 1L9 C17 H83 SING N N 154 1L9 C18 H84 SING N N 155 1L9 C18 H85 SING N N 156 1L9 C18 H86 SING N N 157 1L9 C1 H87 SING N N 158 1L9 C1 H88 SING N N 159 1L9 C1A H89 SING N N 160 1L9 C2A H90 SING N N 161 1L9 O2A H91 SING N N 162 1L9 C3A H92 SING N N 163 1L9 O3A H93 SING N N 164 1L9 C4A H94 SING N N 165 1L9 O4A H95 SING N N 166 1L9 C5M H96 SING N N 167 1L9 C6A H97 SING N N 168 1L9 C6A H98 SING N N 169 1L9 NCJ H99 SING N N 170 1L9 CCL H100 SING N N 171 1L9 CCQ H101 SING N N 172 1L9 CCS H102 SING N N 173 1L9 CCT H103 SING N N 174 # 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 1L9 SMILES ACDLabs 12.01 "Clc1ccc(cc1)NC(=O)OCC2OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C2O" 1L9 InChI InChI 1.03 ;InChI=1S/C57H103ClN2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-51(62)60-48(52(63)49(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-68-56-55(66)54(65)53(64)50(70-56)45-69-57(67)59-47-42-40-46(58)41-43-47/h40-43,48-50,52-56,61,63-66H,3-39,44-45H2,1-2H3,(H,59,67)(H,60,62)/t48-,49+,50+,52-,53-,54-,55+,56-/m0/s1 ; 1L9 InChIKey InChI 1.03 MAGJZLBUXUBUBN-FNBNLLHXSA-N 1L9 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 1L9 SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2ccc(Cl)cc2)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 1L9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2ccc(cc2)Cl)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 1L9 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2ccc(cc2)Cl)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 1L9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" 1L9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(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-(4-chlorophenyl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1L9 "Create component" 2013-03-15 RCSB 1L9 "Initial release" 2013-08-28 RCSB #