data_4GH # _chem_comp.id 4GH _chem_comp.name "N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H99 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 826.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GH _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 3ARE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4GH C1 C1 C 0 1 N N N -9.982 -44.767 -62.865 -6.278 5.134 1.434 C1 4GH 1 4GH C2 C2 C 0 1 N N S -10.404 -45.387 -64.204 -6.261 3.614 1.603 C2 4GH 2 4GH N2 N2 N 0 1 N N N -11.867 -45.441 -64.292 -5.199 3.042 0.771 N2 4GH 3 4GH C3 C3 C 0 1 N N R -9.915 -46.828 -64.375 -7.611 3.037 1.174 C3 4GH 4 4GH O3 O3 O 0 1 N N N -8.505 -46.877 -64.142 -8.652 3.629 1.954 O3 4GH 5 4GH C4 C4 C 0 1 N N N -10.185 -47.338 -65.789 -7.611 1.522 1.390 C4 4GH 6 4GH C5 C5 C 0 1 N N N -9.875 -48.821 -65.952 -8.912 0.929 0.846 C5 4GH 7 4GH C6 C6 C 0 1 N N N -11.104 -49.582 -66.437 -8.912 -0.586 1.062 C6 4GH 8 4GH C7 C7 C 0 1 N N N -10.973 -50.012 -67.893 -10.213 -1.179 0.518 C7 4GH 9 4GH C8 C8 C 0 1 N N N -10.392 -51.419 -68.006 -10.212 -2.693 0.734 C8 4GH 10 4GH C9 C9 C 0 1 N N N -11.004 -52.175 -69.179 -11.514 -3.286 0.191 C9 4GH 11 4GH C10 C10 C 0 1 N N N -9.993 -53.145 -69.772 -11.513 -4.801 0.407 C10 4GH 12 4GH C11 C11 C 0 1 N N N -10.613 -54.519 -70.003 -12.815 -5.394 -0.137 C11 4GH 13 4GH C12 C12 C 0 1 N N N -9.601 -55.629 -69.738 -12.814 -6.909 0.079 C12 4GH 14 4GH C13 C13 C 0 1 N N N -8.842 -56.016 -71.004 -14.116 -7.502 -0.465 C13 4GH 15 4GH C14 C14 C 0 1 N N N -7.702 -56.975 -70.678 -14.115 -9.017 -0.249 C14 4GH 16 4GH C15 C15 C 0 1 N N N -6.349 -56.326 -70.945 -15.416 -9.610 -0.793 C15 4GH 17 4GH C16 C16 C 0 1 N N N -5.429 -56.438 -69.733 -15.416 -11.124 -0.577 C16 4GH 18 4GH C17 C17 C 0 1 N N N -4.283 -57.409 -69.995 -16.717 -11.717 -1.120 C17 4GH 19 4GH C18 C18 C 0 1 N N N -2.958 -56.687 -70.112 -16.717 -13.232 -0.905 C18 4GH 20 4GH C1A C1A C 0 1 N N S -10.534 -44.378 -60.598 -6.668 6.863 -0.180 C1A 4GH 21 4GH O1A O1A O 0 1 N N N -10.790 -45.175 -61.763 -6.623 5.459 0.086 O1A 4GH 22 4GH C2A C2A C 0 1 N N R -11.031 -45.101 -59.351 -7.281 7.101 -1.562 C2A 4GH 23 4GH O2A O2A O 0 1 N N N -10.524 -46.436 -59.354 -8.585 6.518 -1.613 O2A 4GH 24 4GH C3A C3A C 0 1 N N S -12.555 -45.142 -59.283 -6.389 6.455 -2.626 C3A 4GH 25 4GH O3A O3A O 0 1 N N N -12.937 -45.622 -57.992 -6.915 6.735 -3.925 O3A 4GH 26 4GH C4A C4A C 0 1 N N N -13.176 -43.767 -59.515 -4.975 7.032 -2.511 C4A 4GH 27 4GH O5A O5A O 0 1 N N N -12.440 -40.766 -60.055 -2.524 7.104 0.334 O5A 4GH 28 4GH C5M C5M C 0 1 N N S -12.583 -43.100 -60.755 -4.451 6.796 -1.092 C5M 4GH 29 4GH C6A C6A C 0 1 N N N -13.137 -41.683 -60.908 -3.062 7.423 -0.951 C6A 4GH 30 4GH O6A O6A O 0 1 N N N -11.149 -43.082 -60.675 -5.342 7.396 -0.150 O6A 4GH 31 4GH CAA CAA C 0 1 N N N -12.635 -44.377 -64.543 -3.936 2.980 1.238 CAA 4GH 32 4GH OAA OAA O 0 1 N N N -12.204 -43.242 -64.700 -3.679 3.396 2.348 OAA 4GH 33 4GH CAB CAB C 0 1 N N N -14.121 -44.636 -64.621 -2.844 2.392 0.382 CAB 4GH 34 4GH CAC CAC C 0 1 N N N -14.585 -44.328 -66.041 -1.518 2.440 1.143 CAC 4GH 35 4GH CAD CAD C 0 1 N N N -15.412 -45.465 -66.634 -0.409 1.843 0.274 CAD 4GH 36 4GH CAE CAE C 0 1 N N N -14.785 -46.024 -67.909 0.917 1.892 1.036 CAE 4GH 37 4GH CAF CAF C 0 1 N N N -15.489 -45.520 -69.165 2.026 1.295 0.166 CAF 4GH 38 4GH CAG CAG C 0 1 N N N -15.241 -46.454 -70.347 3.352 1.343 0.927 CAG 4GH 39 4GH CAH CAH C 0 1 N N N -15.956 -45.969 -71.607 4.461 0.747 0.058 CAH 4GH 40 4GH CAI CAI C 0 1 N N N -14.949 -45.503 -72.651 5.788 0.795 0.819 CAI 4GH 41 4GH CAJ CAJ C 0 1 N N N -15.610 -45.093 -73.964 6.896 0.198 -0.050 CAJ 4GH 42 4GH CAK CAK C 0 1 N N N -14.589 -44.500 -74.935 8.223 0.247 0.711 CAK 4GH 43 4GH CAL CAL C 0 1 N N N -14.502 -42.978 -74.809 9.332 -0.350 -0.158 CAL 4GH 44 4GH CAM CAM C 0 1 N N N -15.174 -42.297 -75.997 10.658 -0.302 0.603 CAM 4GH 45 4GH CAN CAN C 0 1 N N N -14.836 -40.814 -76.067 11.767 -0.899 -0.266 CAN 4GH 46 4GH CAO CAO C 0 1 N N N -15.964 -39.976 -75.474 13.093 -0.850 0.495 CAO 4GH 47 4GH CAP CAP C 0 1 N N N -16.777 -39.279 -76.560 14.202 -1.447 -0.374 CAP 4GH 48 4GH CAQ CAQ C 0 1 N N N -17.951 -38.502 -75.971 15.528 -1.399 0.387 CAQ 4GH 49 4GH CAR CAR C 0 1 N N N -19.241 -39.313 -75.995 16.637 -1.995 -0.482 CAR 4GH 50 4GH CAS CAS C 0 1 N N N -20.044 -39.064 -74.723 17.963 -1.947 0.279 CAS 4GH 51 4GH CAT CAT C 0 1 N N N -21.185 -40.064 -74.569 19.072 -2.544 -0.590 CAT 4GH 52 4GH CAU CAU C 0 1 N N N -20.874 -41.111 -73.505 20.399 -2.495 0.171 CAU 4GH 53 4GH CAV CAV C 0 1 N N N -22.067 -42.035 -73.298 21.507 -3.092 -0.698 CAV 4GH 54 4GH CAW CAW C 0 1 N N N -21.782 -43.432 -73.835 22.834 -3.044 0.063 CAW 4GH 55 4GH CAX CAX C 0 1 N N N -21.722 -44.438 -72.691 23.942 -3.641 -0.806 CAX 4GH 56 4GH CAY CAY C 0 1 N N N -20.964 -45.701 -73.081 25.269 -3.592 -0.045 CAY 4GH 57 4GH CAZ CAZ C 0 1 N N N -19.541 -45.669 -72.572 26.378 -4.189 -0.914 CAZ 4GH 58 4GH H1 H1 H 0 1 N N N -8.945 -45.072 -62.659 -7.015 5.566 2.112 H1 4GH 59 4GH H1A H1A H 0 1 N N N -10.057 -43.673 -62.957 -5.292 5.537 1.665 H1A 4GH 60 4GH H2 H2 H 0 1 N N N -9.957 -44.750 -64.982 -6.076 3.366 2.649 H2 4GH 61 4GH HN2 HN2 H 0 1 N N N -12.315 -46.325 -64.156 -5.405 2.709 -0.116 HN2 4GH 62 4GH H3 H3 H 0 1 N N N -10.456 -47.461 -63.656 -7.780 3.253 0.119 H3 4GH 63 4GH HO3 HO3 H 0 1 N N N -8.197 -47.770 -64.247 -8.527 3.539 2.909 HO3 4GH 64 4GH H4 H4 H 0 1 N N N -11.249 -47.179 -66.017 -6.763 1.081 0.866 H4 4GH 65 4GH H4A H4A H 0 1 N N N -9.551 -46.773 -66.488 -7.531 1.307 2.456 H4A 4GH 66 4GH H5 H5 H 0 1 N N N -9.066 -48.939 -66.688 -9.759 1.371 1.371 H5 4GH 67 4GH H5A H5A H 0 1 N N N -9.560 -49.230 -64.981 -8.992 1.144 -0.219 H5A 4GH 68 4GH H6 H6 H 0 1 N N N -11.229 -50.481 -65.815 -8.064 -1.027 0.538 H6 4GH 69 4GH H6A H6A H 0 1 N N N -11.983 -48.927 -66.342 -8.832 -0.801 2.128 H6A 4GH 70 4GH H7 H7 H 0 1 N N N -11.970 -50.000 -68.358 -11.060 -0.737 1.043 H7 4GH 71 4GH H7A H7A H 0 1 N N N -10.306 -49.309 -68.413 -10.293 -0.964 -0.547 H7A 4GH 72 4GH H8 H8 H 0 1 N N N -9.305 -51.345 -68.158 -9.365 -3.135 0.210 H8 4GH 73 4GH H8A H8A H 0 1 N N N -10.606 -51.968 -67.077 -10.132 -2.908 1.800 H8A 4GH 74 4GH H9 H9 H 0 1 N N N -11.881 -52.738 -68.827 -12.361 -2.845 0.715 H9 4GH 75 4GH H9A H9A H 0 1 N N N -11.310 -51.455 -69.952 -11.594 -3.071 -0.875 H9A 4GH 76 4GH H10 H10 H 0 1 N N N -9.641 -52.747 -70.735 -10.666 -5.243 -0.118 H10 4GH 77 4GH H10A H10A H 0 0 N N N -9.148 -53.249 -69.075 -11.433 -5.016 1.472 H10A 4GH 78 4GH H11 H11 H 0 1 N N N -11.467 -54.644 -69.321 -13.662 -4.953 0.387 H11 4GH 79 4GH H11A H11A H 0 0 N N N -10.952 -54.587 -71.047 -12.894 -5.179 -1.203 H11A 4GH 80 4GH H12 H12 H 0 1 N N N -8.879 -55.276 -68.987 -11.967 -7.350 -0.445 H12 4GH 81 4GH H12A H12A H 0 0 N N N -10.137 -56.513 -69.363 -12.734 -7.124 1.145 H12A 4GH 82 4GH H13 H13 H 0 1 N N N -9.536 -56.507 -71.703 -14.963 -7.061 0.059 H13 4GH 83 4GH H13A H13A H 0 0 N N N -8.427 -55.108 -71.465 -14.195 -7.287 -1.531 H13A 4GH 84 4GH H14 H14 H 0 1 N N N -7.762 -57.253 -69.615 -13.267 -9.458 -0.773 H14 4GH 85 4GH H14A H14A H 0 0 N N N -7.799 -57.872 -71.307 -14.035 -9.232 0.817 H14A 4GH 86 4GH H15 H15 H 0 1 N N N -5.875 -56.832 -71.799 -16.264 -9.168 -0.268 H15 4GH 87 4GH H15A H15A H 0 0 N N N -6.505 -55.262 -71.175 -15.496 -9.395 -1.858 H15A 4GH 88 4GH H16 H16 H 0 1 N N N -5.010 -55.445 -69.511 -14.568 -11.566 -1.101 H16 4GH 89 4GH H16A H16A H 0 0 N N N -6.014 -56.801 -68.875 -15.336 -11.340 0.489 H16A 4GH 90 4GH H17 H17 H 0 1 N N N -4.225 -58.122 -69.160 -17.565 -11.276 -0.596 H17 4GH 91 4GH H17A H17A H 0 0 N N N -4.480 -57.943 -70.936 -16.797 -11.502 -2.186 H17A 4GH 92 4GH H18 H18 H 0 1 N N N -2.157 -57.417 -70.300 -16.637 -13.447 0.161 H18 4GH 93 4GH H18A H18A H 0 0 N N N -3.004 -55.970 -70.945 -17.644 -13.655 -1.292 H18A 4GH 94 4GH H18B H18B H 0 0 N N N -2.750 -56.148 -69.176 -15.869 -13.674 -1.429 H18B 4GH 95 4GH H1AA H1AA H 0 0 N N N -9.446 -44.229 -60.542 -7.276 7.357 0.578 H1AA 4GH 96 4GH H2A H2A H 0 1 N N N -10.671 -44.548 -58.471 -7.354 8.173 -1.748 H2A 4GH 97 4GH HO2A HO2A H 0 0 N N N -10.830 -46.893 -58.579 -9.202 6.877 -0.961 HO2A 4GH 98 4GH H3A H3A H 0 1 N N N -12.920 -45.808 -60.078 -6.358 5.376 -2.470 H3A 4GH 99 4GH HO3A HO3A H 0 0 N N N -13.885 -45.654 -57.933 -6.398 6.355 -4.649 HO3A 4GH 100 4GH H4AA H4AA H 0 0 N N N -14.261 -43.884 -59.656 -4.320 6.537 -3.228 H4AA 4GH 101 4GH H4AB H4AB H 0 0 N N N -12.977 -43.133 -58.639 -5.000 8.102 -2.717 H4AB 4GH 102 4GH HO5A HO5A H 0 0 N N N -12.800 -39.894 -60.166 -1.643 7.469 0.493 HO5A 4GH 103 4GH H5M H5M H 0 1 N N N -12.870 -43.682 -61.643 -4.387 5.725 -0.901 H5M 4GH 104 4GH H6AA H6AA H 0 0 N N N -14.203 -41.684 -60.637 -3.140 8.505 -1.053 H6AA 4GH 105 4GH H6AB H6AB H 0 0 N N N -13.016 -41.362 -61.953 -2.405 7.030 -1.727 H6AB 4GH 106 4GH HAB HAB H 0 1 N N N -14.331 -45.688 -64.379 -3.088 1.357 0.143 HAB 4GH 107 4GH HABA HABA H 0 0 N N N -14.651 -43.990 -63.906 -2.756 2.967 -0.539 HABA 4GH 108 4GH HAC HAC H 0 1 N N N -15.204 -43.419 -66.019 -1.274 3.475 1.383 HAC 4GH 109 4GH HACA HACA H 0 0 N N N -13.699 -44.172 -66.674 -1.607 1.865 2.065 HACA 4GH 110 4GH HAD HAD H 0 1 N N N -15.480 -46.274 -65.892 -0.653 0.808 0.035 HAD 4GH 111 4GH HADA HADA H 0 0 N N N -16.415 -45.082 -66.874 -0.320 2.419 -0.647 HADA 4GH 112 4GH HAE HAE H 0 1 N N N -13.731 -45.711 -67.948 1.161 2.927 1.275 HAE 4GH 113 4GH HAEA HAEA H 0 0 N N N -14.857 -47.121 -67.883 0.829 1.316 1.957 HAEA 4GH 114 4GH HAF HAF H 0 1 N N N -16.571 -45.469 -68.972 1.782 0.260 -0.073 HAF 4GH 115 4GH HAFA HAFA H 0 0 N N N -15.103 -44.520 -69.413 2.115 1.870 -0.755 HAFA 4GH 116 4GH HAG HAG H 0 1 N N N -14.160 -46.493 -70.546 3.596 2.378 1.167 HAG 4GH 117 4GH HAGA HAGA H 0 0 N N N -15.616 -47.456 -70.091 3.264 0.768 1.849 HAGA 4GH 118 4GH HAH HAH H 0 1 N N N -16.550 -46.796 -72.024 4.218 -0.289 -0.182 HAH 4GH 119 4GH HAHA HAHA H 0 0 N N N -16.617 -45.129 -71.345 4.550 1.322 -0.863 HAHA 4GH 120 4GH HAI HAI H 0 1 N N N -14.408 -44.634 -72.248 6.031 1.830 1.059 HAI 4GH 121 4GH HAIA HAIA H 0 0 N N N -14.253 -46.330 -72.856 5.699 0.220 1.741 HAIA 4GH 122 4GH HAJ HAJ H 0 1 N N N -16.067 -45.981 -74.425 6.653 -0.837 -0.290 HAJ 4GH 123 4GH HAJA HAJA H 0 0 N N N -16.382 -44.338 -73.754 6.985 0.774 -0.971 HAJA 4GH 124 4GH HAK HAK H 0 1 N N N -13.601 -44.929 -74.713 8.467 1.281 0.951 HAK 4GH 125 4GH HAKA HAKA H 0 0 N N N -14.891 -44.752 -75.962 8.134 -0.329 1.633 HAKA 4GH 126 4GH HAL HAL H 0 1 N N N -15.007 -42.665 -73.883 9.088 -1.385 -0.398 HAL 4GH 127 4GH HALA HALA H 0 0 N N N -13.443 -42.681 -74.777 9.420 0.225 -1.079 HALA 4GH 128 4GH HAM HAM H 0 1 N N N -14.828 -42.781 -76.922 10.902 0.733 0.843 HAM 4GH 129 4GH HAMA HAMA H 0 0 N N N -16.264 -42.405 -75.895 10.569 -0.877 1.525 HAMA 4GH 130 4GH HAN HAN H 0 1 N N N -13.913 -40.628 -75.498 11.523 -1.934 -0.506 HAN 4GH 131 4GH HANA HANA H 0 0 N N N -14.690 -40.528 -77.119 11.855 -0.323 -1.187 HANA 4GH 132 4GH HAO HAO H 0 1 N N N -16.632 -40.636 -74.901 13.337 0.185 0.735 HAO 4GH 133 4GH HAOA HAOA H 0 0 N N N -15.528 -39.212 -74.814 13.004 -1.426 1.417 HAOA 4GH 134 4GH HAP HAP H 0 1 N N N -16.122 -38.577 -77.097 13.958 -2.482 -0.614 HAP 4GH 135 4GH HAPA HAPA H 0 0 N N N -17.167 -40.039 -77.253 14.290 -0.872 -1.295 HAPA 4GH 136 4GH HAQ HAQ H 0 1 N N N -17.716 -38.247 -74.927 15.772 -0.364 0.627 HAQ 4GH 137 4GH HAQA HAQA H 0 0 N N N -18.100 -37.587 -76.563 15.440 -1.974 1.309 HAQA 4GH 138 4GH HAR HAR H 0 1 N N N -19.841 -39.013 -76.867 16.393 -3.030 -0.722 HAR 4GH 139 4GH HARA HARA H 0 0 N N N -18.995 -40.383 -76.064 16.726 -1.420 -1.403 HARA 4GH 140 4GH HAS HAS H 0 1 N N N -19.372 -39.159 -73.857 18.207 -0.912 0.519 HAS 4GH 141 4GH HASA HASA H 0 0 N N N -20.467 -38.050 -74.766 17.875 -2.522 1.201 HASA 4GH 142 4GH HAT HAT H 0 1 N N N -22.095 -39.520 -74.275 18.829 -3.579 -0.830 HAT 4GH 143 4GH HATA HATA H 0 0 N N N -21.342 -40.573 -75.531 19.161 -1.968 -1.512 HATA 4GH 144 4GH HAU HAU H 0 1 N N N -20.009 -41.708 -73.829 20.642 -1.460 0.411 HAU 4GH 145 4GH HAUA HAUA H 0 0 N N N -20.643 -40.603 -72.557 20.310 -3.071 1.093 HAUA 4GH 146 4GH HAV HAV H 0 1 N N N -22.281 -42.104 -72.221 21.264 -4.127 -0.938 HAV 4GH 147 4GH HAVA HAVA H 0 0 N N N -22.936 -41.619 -73.829 21.596 -2.517 -1.620 HAVA 4GH 148 4GH HAW HAW H 0 1 N N N -22.584 -43.722 -74.530 23.077 -2.009 0.303 HAW 4GH 149 4GH HAWA HAWA H 0 0 N N N -20.817 -43.426 -74.362 22.745 -3.619 0.984 HAWA 4GH 150 4GH HAX HAX H 0 1 N N N -21.210 -43.970 -71.838 23.699 -4.675 -1.046 HAX 4GH 151 4GH HAXA HAXA H 0 0 N N N -22.749 -44.716 -72.413 24.031 -3.065 -1.728 HAXA 4GH 152 4GH HAY HAY H 0 1 N N N -21.477 -46.572 -72.647 25.513 -2.557 0.195 HAY 4GH 153 4GH HAYA HAYA H 0 0 N N N -20.947 -45.781 -74.178 25.180 -4.167 0.877 HAYA 4GH 154 4GH HAZ HAZ H 0 1 N N N -19.024 -46.593 -72.870 27.323 -4.154 -0.372 HAZ 4GH 155 4GH HAZA HAZA H 0 0 N N N -19.018 -44.801 -73.000 26.134 -5.224 -1.154 HAZA 4GH 156 4GH HAZB HAZB H 0 0 N N N -19.546 -45.589 -71.475 26.466 -3.614 -1.836 HAZB 4GH 157 # 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 4GH C1 C2 SING N N 1 4GH C1 O1A SING N N 2 4GH C2 N2 SING N N 3 4GH C2 C3 SING N N 4 4GH N2 CAA SING N N 5 4GH C3 O3 SING N N 6 4GH C3 C4 SING N N 7 4GH C4 C5 SING N N 8 4GH C5 C6 SING N N 9 4GH C6 C7 SING N N 10 4GH C7 C8 SING N N 11 4GH C8 C9 SING N N 12 4GH C9 C10 SING N N 13 4GH C10 C11 SING N N 14 4GH C11 C12 SING N N 15 4GH C12 C13 SING N N 16 4GH C13 C14 SING N N 17 4GH C14 C15 SING N N 18 4GH C15 C16 SING N N 19 4GH C16 C17 SING N N 20 4GH C17 C18 SING N N 21 4GH C1A O1A SING N N 22 4GH C1A C2A SING N N 23 4GH C1A O6A SING N N 24 4GH C2A O2A SING N N 25 4GH C2A C3A SING N N 26 4GH C3A O3A SING N N 27 4GH C3A C4A SING N N 28 4GH C4A C5M SING N N 29 4GH O5A C6A SING N N 30 4GH C5M C6A SING N N 31 4GH C5M O6A SING N N 32 4GH CAA OAA DOUB N N 33 4GH CAA CAB SING N N 34 4GH CAB CAC SING N N 35 4GH CAC CAD SING N N 36 4GH CAD CAE SING N N 37 4GH CAE CAF SING N N 38 4GH CAF CAG SING N N 39 4GH CAG CAH SING N N 40 4GH CAH CAI SING N N 41 4GH CAI CAJ SING N N 42 4GH CAJ CAK SING N N 43 4GH CAK CAL SING N N 44 4GH CAL CAM SING N N 45 4GH CAM CAN SING N N 46 4GH CAN CAO SING N N 47 4GH CAO CAP SING N N 48 4GH CAP CAQ SING N N 49 4GH CAQ CAR SING N N 50 4GH CAR CAS SING N N 51 4GH CAS CAT SING N N 52 4GH CAT CAU SING N N 53 4GH CAU CAV SING N N 54 4GH CAV CAW SING N N 55 4GH CAW CAX SING N N 56 4GH CAX CAY SING N N 57 4GH CAY CAZ SING N N 58 4GH C1 H1 SING N N 59 4GH C1 H1A SING N N 60 4GH C2 H2 SING N N 61 4GH N2 HN2 SING N N 62 4GH C3 H3 SING N N 63 4GH O3 HO3 SING N N 64 4GH C4 H4 SING N N 65 4GH C4 H4A SING N N 66 4GH C5 H5 SING N N 67 4GH C5 H5A SING N N 68 4GH C6 H6 SING N N 69 4GH C6 H6A SING N N 70 4GH C7 H7 SING N N 71 4GH C7 H7A SING N N 72 4GH C8 H8 SING N N 73 4GH C8 H8A SING N N 74 4GH C9 H9 SING N N 75 4GH C9 H9A SING N N 76 4GH C10 H10 SING N N 77 4GH C10 H10A SING N N 78 4GH C11 H11 SING N N 79 4GH C11 H11A SING N N 80 4GH C12 H12 SING N N 81 4GH C12 H12A SING N N 82 4GH C13 H13 SING N N 83 4GH C13 H13A SING N N 84 4GH C14 H14 SING N N 85 4GH C14 H14A SING N N 86 4GH C15 H15 SING N N 87 4GH C15 H15A SING N N 88 4GH C16 H16 SING N N 89 4GH C16 H16A SING N N 90 4GH C17 H17 SING N N 91 4GH C17 H17A SING N N 92 4GH C18 H18 SING N N 93 4GH C18 H18A SING N N 94 4GH C18 H18B SING N N 95 4GH C1A H1AA SING N N 96 4GH C2A H2A SING N N 97 4GH O2A HO2A SING N N 98 4GH C3A H3A SING N N 99 4GH O3A HO3A SING N N 100 4GH C4A H4AA SING N N 101 4GH C4A H4AB SING N N 102 4GH O5A HO5A SING N N 103 4GH C5M H5M SING N N 104 4GH C6A H6AA SING N N 105 4GH C6A H6AB SING N N 106 4GH CAB HAB SING N N 107 4GH CAB HABA SING N N 108 4GH CAC HAC SING N N 109 4GH CAC HACA SING N N 110 4GH CAD HAD SING N N 111 4GH CAD HADA SING N N 112 4GH CAE HAE SING N N 113 4GH CAE HAEA SING N N 114 4GH CAF HAF SING N N 115 4GH CAF HAFA SING N N 116 4GH CAG HAG SING N N 117 4GH CAG HAGA SING N N 118 4GH CAH HAH SING N N 119 4GH CAH HAHA SING N N 120 4GH CAI HAI SING N N 121 4GH CAI HAIA SING N N 122 4GH CAJ HAJ SING N N 123 4GH CAJ HAJA SING N N 124 4GH CAK HAK SING N N 125 4GH CAK HAKA SING N N 126 4GH CAL HAL SING N N 127 4GH CAL HALA SING N N 128 4GH CAM HAM SING N N 129 4GH CAM HAMA SING N N 130 4GH CAN HAN SING N N 131 4GH CAN HANA SING N N 132 4GH CAO HAO SING N N 133 4GH CAO HAOA SING N N 134 4GH CAP HAP SING N N 135 4GH CAP HAPA SING N N 136 4GH CAQ HAQ SING N N 137 4GH CAQ HAQA SING N N 138 4GH CAR HAR SING N N 139 4GH CAR HARA SING N N 140 4GH CAS HAS SING N N 141 4GH CAS HASA SING N N 142 4GH CAT HAT SING N N 143 4GH CAT HATA SING N N 144 4GH CAU HAU SING N N 145 4GH CAU HAUA SING N N 146 4GH CAV HAV SING N N 147 4GH CAV HAVA SING N N 148 4GH CAW HAW SING N N 149 4GH CAW HAWA SING N N 150 4GH CAX HAX SING N N 151 4GH CAX HAXA SING N N 152 4GH CAY HAY SING N N 153 4GH CAY HAYA SING N N 154 4GH CAZ HAZ SING N N 155 4GH CAZ HAZA SING N N 156 4GH CAZ HAZB SING N N 157 # 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 4GH SMILES ACDLabs 12.01 "O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC" 4GH SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" 4GH SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC" 4GH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O" 4GH SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O" 4GH InChI InChI 1.03 ;InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1 ; 4GH InChIKey InChI 1.03 SBJWEMJDCMAIOT-AHRAGLCISA-N # 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 4GH "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" 4GH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3R)-1-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-octadecan-2-yl]hexacosanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4GH "Create component" 2010-12-06 PDBJ 4GH "Modify descriptor" 2011-06-04 RCSB #