data_MK0 # _chem_comp.id MK0 _chem_comp.name "1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H77 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-17 _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 708.986 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MK0 _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 3OV6 _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 MK0 C1 C1 C 0 1 N N S -21.358 -0.616 0.913 13.155 -0.282 0.137 C1 MK0 1 MK0 O1 O1 O 0 1 N N N -20.199 -0.014 0.601 11.750 -0.132 0.354 O1 MK0 2 MK0 C2 C2 C 0 1 N N S -21.150 -2.115 1.270 13.922 0.540 1.176 C2 MK0 3 MK0 O2 O2 O 0 1 N N N -20.406 -2.770 0.243 13.552 0.116 2.489 O2 MK0 4 MK0 C3 C3 C 0 1 N N S -20.473 -2.297 2.656 15.426 0.327 0.975 C3 MK0 5 MK0 O3 O3 O 0 1 N N N -19.092 -1.928 2.616 16.148 1.031 1.986 O3 MK0 6 MK0 C4 C4 C 0 1 N N S -21.226 -1.482 3.744 15.736 -1.170 1.073 C4 MK0 7 MK0 O4 O4 O 0 1 N N N -22.480 -2.105 4.031 17.124 -1.388 0.815 O4 MK0 8 MK0 C5 C5 C 0 1 N N R -21.503 -0.007 3.314 14.898 -1.926 0.038 C5 MK0 9 MK0 O5 O5 O 0 1 N N N -22.058 0.072 1.978 13.512 -1.660 0.263 O5 MK0 10 MK0 C6 C6 C 0 1 N N N -20.306 0.958 3.530 15.157 -3.428 0.170 C6 MK0 11 MK0 O6 O6 O 0 1 N N N -20.004 1.130 4.911 14.466 -4.123 -0.870 O6 MK0 12 MK0 CAA CAA C 0 1 N N N -0.746 0.936 6.917 -23.753 -3.132 0.193 CAA MK0 13 MK0 CAB CAB C 0 1 N N N -4.317 1.315 -1.754 -15.759 1.041 1.090 CAB MK0 14 MK0 CAC CAC C 0 1 N N N -17.058 1.028 -6.398 4.557 2.406 0.404 CAC MK0 15 MK0 CAD CAD C 0 1 N N N -7.272 -0.035 -6.291 -10.761 2.141 0.800 CAD MK0 16 MK0 CAE CAE C 0 1 N N N -16.721 -5.999 -6.412 -0.551 2.826 0.456 CAE MK0 17 MK0 CAF CAF C 0 1 N N N -9.058 -6.882 -6.316 -5.675 2.738 0.588 CAF MK0 18 MK0 OAG OAG O 0 1 N N N -18.809 2.022 0.520 10.662 -1.703 -1.451 OAG MK0 19 MK0 OAL OAL O 0 1 N N N -21.191 2.181 0.018 11.016 0.757 -1.891 OAL MK0 20 MK0 CAM CAM C 0 1 N N N -0.760 0.941 5.373 -22.538 -2.636 0.980 CAM MK0 21 MK0 CAN CAN C 0 1 N N N -2.052 0.329 4.765 -21.384 -2.357 0.015 CAN MK0 22 MK0 CAO CAO C 0 1 N N N -2.030 0.382 3.213 -20.170 -1.860 0.802 CAO MK0 23 MK0 CAP CAP C 0 1 N N N -3.318 -0.158 2.529 -19.016 -1.581 -0.162 CAP MK0 24 MK0 CAQ CAQ C 0 1 N N N -3.268 0.037 0.985 -17.802 -1.084 0.625 CAQ MK0 25 MK0 CAR CAR C 0 1 N N N -18.590 0.501 -3.608 6.829 0.570 -0.206 CAR MK0 26 MK0 CAS CAS C 0 1 N N N -5.939 -0.726 -3.504 -12.997 0.227 0.306 CAS MK0 27 MK0 CAT CAT C 0 1 N N N -16.505 -2.875 -5.972 1.882 1.227 -0.196 CAT MK0 28 MK0 CAU CAU C 0 1 N N N -8.578 -3.760 -5.853 -8.082 1.054 0.061 CAU MK0 29 MK0 CAV CAV C 0 1 N N N -12.793 -5.578 -5.978 -3.105 1.389 -0.107 CAV MK0 30 MK0 CAX CAX C 0 1 N N N -18.702 0.334 -2.070 8.043 0.237 -1.076 CAX MK0 31 MK0 CAY CAY C 0 1 N N N -4.588 -0.331 0.246 -16.648 -0.805 -0.340 CAY MK0 32 MK0 CAZ CAZ C 0 1 N N N -17.406 -0.315 -4.203 5.586 0.688 -1.090 CAZ MK0 33 MK0 CBA CBA C 0 1 N N N -5.864 -0.766 -1.949 -14.242 -0.149 -0.500 CBA MK0 34 MK0 CBB CBB C 0 1 N N N -16.217 -1.373 -6.259 3.109 1.017 -1.085 CBB MK0 35 MK0 CBC CBC C 0 1 N N N -7.195 -1.431 -4.089 -11.806 0.387 -0.641 CBC MK0 36 MK0 CBD CBD C 0 1 N N N -15.379 -3.793 -6.521 0.620 1.222 -1.060 CBD MK0 37 MK0 CBE CBE C 0 1 N N N -8.546 -2.234 -6.156 -9.345 0.802 -0.763 CBE MK0 38 MK0 CBF CBF C 0 1 N N N -14.163 -6.104 -6.491 -1.877 1.303 -1.015 CBF MK0 39 MK0 CBG CBG C 0 1 N N N -9.851 -4.426 -6.449 -6.866 1.093 -0.867 CBG MK0 40 MK0 CBH CBH C 0 1 N N N -11.564 -6.397 -6.459 -4.374 1.260 -0.951 CBH MK0 41 MK0 OBI OBI O 0 1 N N N -19.702 1.077 -1.577 9.205 0.126 -0.250 OBI MK0 42 MK0 CBL CBL C 0 1 N N S -4.561 -0.162 -1.316 -15.433 -0.309 0.447 CBL MK0 43 MK0 CBM CBM C 0 1 N N S -17.318 -0.373 -5.769 4.372 1.021 -0.221 CBM MK0 44 MK0 CBN CBN C 0 1 N N S -7.283 -1.459 -5.655 -10.561 0.763 0.165 CBN MK0 45 MK0 CBO CBO C 0 1 N N S -15.404 -5.274 -6.010 -0.608 1.432 -0.171 CBO MK0 46 MK0 CBP CBP C 0 1 N N S -10.179 -5.871 -5.941 -5.602 1.345 -0.042 CBP MK0 47 MK0 PBV PBV P 0 1 N N N -19.995 1.323 -0.102 10.666 -0.216 -0.833 PBV MK0 48 MK0 H1 H1 H 0 1 N N N -21.989 -0.566 0.013 13.408 0.070 -0.863 H1 MK0 49 MK0 H2 H2 H 0 1 N N N -22.143 -2.583 1.338 13.684 1.596 1.054 H2 MK0 50 MK0 HO2 HO2 H 0 1 N N N -20.286 -3.684 0.472 12.610 0.218 2.684 HO2 MK0 51 MK0 H3 H3 H 0 1 N N N -20.527 -3.364 2.917 15.719 0.697 -0.007 H3 MK0 52 MK0 HO3 HO3 H 0 1 N N N -18.706 -2.050 3.476 15.994 1.986 1.987 HO3 MK0 53 MK0 H4 H4 H 0 1 N N N -20.574 -1.464 4.630 15.491 -1.528 2.073 H4 MK0 54 MK0 HO4 HO4 H 0 1 N N N -22.938 -1.605 4.696 17.715 -0.934 1.431 HO4 MK0 55 MK0 H5 H5 H 0 1 N N N -22.275 0.360 4.007 15.174 -1.596 -0.964 H5 MK0 56 MK0 H6 H6 H 0 1 N N N -19.422 0.541 3.026 16.227 -3.621 0.088 H6 MK0 57 MK0 H6A H6A H 0 1 N N N -20.562 1.938 3.101 14.799 -3.774 1.139 H6A MK0 58 MK0 HO6 HO6 H 0 1 N N N -19.269 1.725 5.003 14.586 -5.083 -0.848 HO6 MK0 59 MK0 HAA HAA H 0 1 N N N 0.193 1.381 7.277 -24.056 -2.371 -0.526 HAA MK0 60 MK0 HAAA HAAA H 0 0 N N N -1.598 1.522 7.293 -23.492 -4.049 -0.337 HAAA MK0 61 MK0 HAAB HAAB H 0 0 N N N -0.824 -0.099 7.281 -24.575 -3.331 0.880 HAAB MK0 62 MK0 HAB HAB H 0 1 N N N -4.308 1.376 -2.852 -16.608 0.927 1.764 HAB MK0 63 MK0 HABA HABA H 0 0 N N N -5.122 1.952 -1.359 -14.894 1.395 1.651 HABA MK0 64 MK0 HABB HABB H 0 0 N N N -3.349 1.659 -1.360 -16.008 1.763 0.312 HABB MK0 65 MK0 HAC HAC H 0 1 N N N -17.005 0.935 -7.493 3.692 2.643 1.023 HAC MK0 66 MK0 HACA HACA H 0 0 N N N -17.878 1.709 -6.128 5.457 2.409 1.020 HACA MK0 67 MK0 HACB HACB H 0 0 N N N -16.107 1.430 -6.018 4.654 3.151 -0.385 HACB MK0 68 MK0 HAD HAD H 0 1 N N N -7.336 -0.121 -7.386 -11.627 2.113 1.461 HAD MK0 69 MK0 HADA HADA H 0 0 N N N -8.133 0.540 -5.918 -9.874 2.408 1.374 HADA MK0 70 MK0 HADB HADB H 0 0 N N N -6.340 0.481 -6.018 -10.925 2.882 0.017 HADB MK0 71 MK0 HAE HAE H 0 1 N N N -16.700 -7.033 -6.036 -1.426 2.976 1.089 HAE MK0 72 MK0 HAEA HAEA H 0 0 N N N -17.580 -5.468 -5.976 0.353 2.918 1.057 HAEA MK0 73 MK0 HAEB HAEB H 0 0 N N N -16.814 -6.009 -7.508 -0.541 3.579 -0.333 HAEB MK0 74 MK0 HAF HAF H 0 1 N N N -9.325 -7.882 -5.943 -6.549 2.799 1.235 HAF MK0 75 MK0 HAFA HAFA H 0 0 N N N -8.947 -6.917 -7.410 -4.774 2.918 1.176 HAFA MK0 76 MK0 HAFB HAFB H 0 0 N N N -8.109 -6.562 -5.861 -5.752 3.489 -0.198 HAFB MK0 77 MK0 HAM HAM H 0 1 N N N -0.681 1.984 5.033 -22.799 -1.719 1.510 HAM MK0 78 MK0 HAMA HAMA H 0 0 N N N 0.098 0.350 5.020 -22.235 -3.397 1.699 HAMA MK0 79 MK0 HAN HAN H 0 1 N N N -2.131 -0.721 5.083 -21.124 -3.273 -0.515 HAN MK0 80 MK0 HANA HANA H 0 0 N N N -2.920 0.900 5.127 -21.688 -1.595 -0.703 HANA MK0 81 MK0 HAO HAO H 0 1 N N N -1.906 1.433 2.914 -20.430 -0.944 1.332 HAO MK0 82 MK0 HAOA HAOA H 0 0 N N N -1.184 -0.230 2.868 -19.867 -2.622 1.521 HAOA MK0 83 MK0 HAP HAP H 0 1 N N N -3.412 -1.232 2.748 -18.756 -2.497 -0.692 HAP MK0 84 MK0 HAPA HAPA H 0 0 N N N -4.186 0.387 2.927 -19.319 -0.820 -0.881 HAPA MK0 85 MK0 HAQ HAQ H 0 1 N N N -3.055 1.098 0.786 -18.062 -0.168 1.155 HAQ MK0 86 MK0 HAQA HAQA H 0 0 N N N -2.469 -0.608 0.590 -17.498 -1.846 1.343 HAQA MK0 87 MK0 HAR HAR H 0 1 N N N -19.525 0.148 -4.068 6.679 -0.222 0.528 HAR MK0 88 MK0 HARA HARA H 0 0 N N N -18.431 1.566 -3.834 7.000 1.515 0.309 HARA MK0 89 MK0 HAS HAS H 0 1 N N N -5.963 0.328 -3.817 -13.173 1.166 0.830 HAS MK0 90 MK0 HASA HASA H 0 0 N N N -5.047 -1.233 -3.902 -12.782 -0.558 1.030 HASA MK0 91 MK0 HAT HAT H 0 1 N N N -16.578 -3.019 -4.884 1.823 0.423 0.538 HAT MK0 92 MK0 HATA HATA H 0 0 N N N -17.453 -3.151 -6.457 1.966 2.183 0.319 HATA MK0 93 MK0 HAU HAU H 0 1 N N N -7.689 -4.230 -6.298 -8.172 2.008 0.581 HAU MK0 94 MK0 HAUA HAUA H 0 0 N N N -8.577 -3.907 -4.763 -7.957 0.254 0.790 HAUA MK0 95 MK0 HAV HAV H 0 1 N N N -12.672 -4.546 -6.340 -3.072 0.582 0.625 HAV MK0 96 MK0 HAVA HAVA H 0 0 N N N -12.810 -5.612 -4.879 -3.108 2.348 0.410 HAVA MK0 97 MK0 HAX HAX H 0 1 N N N -18.895 -0.724 -1.839 7.873 -0.709 -1.591 HAX MK0 98 MK0 HAXA HAXA H 0 0 N N N -17.757 0.654 -1.606 8.193 1.029 -1.809 HAXA MK0 99 MK0 HAY HAY H 0 1 N N N -4.803 -1.388 0.460 -16.387 -1.722 -0.870 HAY MK0 100 MK0 HAYA HAYA H 0 0 N N N -5.379 0.326 0.636 -16.951 -0.044 -1.059 HAYA MK0 101 MK0 HAZ HAZ H 0 1 N N N -16.476 0.148 -3.841 5.736 1.480 -1.824 HAZ MK0 102 MK0 HAZA HAZA H 0 0 N N N -17.510 -1.349 -3.844 5.416 -0.257 -1.606 HAZA MK0 103 MK0 HBA HBA H 0 1 N N N -6.717 -0.189 -1.562 -14.457 0.637 -1.224 HBA MK0 104 MK0 HBAA HBAA H 0 0 N N N -5.921 -1.821 -1.643 -14.066 -1.088 -1.024 HBAA MK0 105 MK0 HBB HBB H 0 1 N N N -15.279 -1.111 -5.747 3.026 0.060 -1.601 HBB MK0 106 MK0 HBBA HBBA H 0 0 N N N -16.124 -1.256 -7.349 3.168 1.821 -1.819 HBBA MK0 107 MK0 HBC HBC H 0 1 N N N -7.183 -2.474 -3.739 -11.630 -0.552 -1.165 HBC MK0 108 MK0 HBCA HBCA H 0 0 N N N -8.080 -0.894 -3.717 -12.021 1.173 -1.365 HBCA MK0 109 MK0 HBD HBD H 0 1 N N N -15.479 -3.820 -7.616 0.678 2.026 -1.794 HBD MK0 110 MK0 HBDA HBDA H 0 0 N N N -14.417 -3.355 -6.216 0.536 0.265 -1.576 HBDA MK0 111 MK0 HBE HBE H 0 1 N N N -8.590 -2.116 -7.249 -9.470 1.602 -1.492 HBE MK0 112 MK0 HBEA HBEA H 0 0 N N N -9.422 -1.784 -5.666 -9.255 -0.152 -1.283 HBEA MK0 113 MK0 HBF HBF H 0 1 N N N -14.144 -6.074 -7.590 -1.874 0.344 -1.532 HBF MK0 114 MK0 HBFA HBFA H 0 0 N N N -14.286 -7.134 -6.125 -1.910 2.110 -1.747 HBFA MK0 115 MK0 HBG HBG H 0 1 N N N -10.707 -3.786 -6.188 -6.776 0.139 -1.387 HBG MK0 116 MK0 HBGA HBGA H 0 0 N N N -9.708 -4.487 -7.538 -6.990 1.893 -1.596 HBGA MK0 117 MK0 HBH HBH H 0 1 N N N -11.687 -7.429 -6.098 -4.407 2.067 -1.683 HBH MK0 118 MK0 HBHA HBHA H 0 0 N N N -11.546 -6.361 -7.558 -4.371 0.301 -1.468 HBHA MK0 119 MK0 HBL HBL H 0 1 N N N -3.700 -0.728 -1.702 -15.185 -1.031 1.225 HBL MK0 120 MK0 HBM HBM H 0 1 N N N -18.301 -0.733 -6.108 4.275 0.276 0.568 HBM MK0 121 MK0 HBN HBN H 0 1 N N N -6.377 -1.989 -5.984 -10.397 0.023 0.947 HBN MK0 122 MK0 HBO HBO H 0 1 N N N -15.356 -5.213 -4.913 -0.618 0.679 0.618 HBO MK0 123 MK0 HBP HBP H 0 1 N N N -10.237 -5.794 -4.845 -5.525 0.595 0.744 HBP MK0 124 MK0 H77 H77 H 0 1 N N N -19.081 2.867 0.858 10.440 -2.394 -0.812 H77 MK0 125 # 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 MK0 C1 O1 SING N N 1 MK0 C1 C2 SING N N 2 MK0 C1 O5 SING N N 3 MK0 C1 H1 SING N N 4 MK0 O1 PBV SING N N 5 MK0 C2 O2 SING N N 6 MK0 C2 C3 SING N N 7 MK0 C2 H2 SING N N 8 MK0 O2 HO2 SING N N 9 MK0 C3 O3 SING N N 10 MK0 C3 C4 SING N N 11 MK0 C3 H3 SING N N 12 MK0 O3 HO3 SING N N 13 MK0 C4 O4 SING N N 14 MK0 C4 C5 SING N N 15 MK0 C4 H4 SING N N 16 MK0 O4 HO4 SING N N 17 MK0 C5 O5 SING N N 18 MK0 C5 C6 SING N N 19 MK0 C5 H5 SING N N 20 MK0 C6 O6 SING N N 21 MK0 C6 H6 SING N N 22 MK0 C6 H6A SING N N 23 MK0 O6 HO6 SING N N 24 MK0 CAA CAM SING N N 25 MK0 CAA HAA SING N N 26 MK0 CAA HAAA SING N N 27 MK0 CAA HAAB SING N N 28 MK0 CAB CBL SING N N 29 MK0 CAB HAB SING N N 30 MK0 CAB HABA SING N N 31 MK0 CAB HABB SING N N 32 MK0 CAC CBM SING N N 33 MK0 CAC HAC SING N N 34 MK0 CAC HACA SING N N 35 MK0 CAC HACB SING N N 36 MK0 CAD CBN SING N N 37 MK0 CAD HAD SING N N 38 MK0 CAD HADA SING N N 39 MK0 CAD HADB SING N N 40 MK0 CAE CBO SING N N 41 MK0 CAE HAE SING N N 42 MK0 CAE HAEA SING N N 43 MK0 CAE HAEB SING N N 44 MK0 CAF CBP SING N N 45 MK0 CAF HAF SING N N 46 MK0 CAF HAFA SING N N 47 MK0 CAF HAFB SING N N 48 MK0 OAG PBV SING N N 49 MK0 OAL PBV DOUB N N 50 MK0 CAM CAN SING N N 51 MK0 CAM HAM SING N N 52 MK0 CAM HAMA SING N N 53 MK0 CAN CAO SING N N 54 MK0 CAN HAN SING N N 55 MK0 CAN HANA SING N N 56 MK0 CAO CAP SING N N 57 MK0 CAO HAO SING N N 58 MK0 CAO HAOA SING N N 59 MK0 CAP CAQ SING N N 60 MK0 CAP HAP SING N N 61 MK0 CAP HAPA SING N N 62 MK0 CAQ CAY SING N N 63 MK0 CAQ HAQ SING N N 64 MK0 CAQ HAQA SING N N 65 MK0 CAR CAX SING N N 66 MK0 CAR CAZ SING N N 67 MK0 CAR HAR SING N N 68 MK0 CAR HARA SING N N 69 MK0 CAS CBA SING N N 70 MK0 CAS CBC SING N N 71 MK0 CAS HAS SING N N 72 MK0 CAS HASA SING N N 73 MK0 CAT CBB SING N N 74 MK0 CAT CBD SING N N 75 MK0 CAT HAT SING N N 76 MK0 CAT HATA SING N N 77 MK0 CAU CBE SING N N 78 MK0 CAU CBG SING N N 79 MK0 CAU HAU SING N N 80 MK0 CAU HAUA SING N N 81 MK0 CAV CBF SING N N 82 MK0 CAV CBH SING N N 83 MK0 CAV HAV SING N N 84 MK0 CAV HAVA SING N N 85 MK0 CAX OBI SING N N 86 MK0 CAX HAX SING N N 87 MK0 CAX HAXA SING N N 88 MK0 CAY CBL SING N N 89 MK0 CAY HAY SING N N 90 MK0 CAY HAYA SING N N 91 MK0 CAZ CBM SING N N 92 MK0 CAZ HAZ SING N N 93 MK0 CAZ HAZA SING N N 94 MK0 CBA CBL SING N N 95 MK0 CBA HBA SING N N 96 MK0 CBA HBAA SING N N 97 MK0 CBB CBM SING N N 98 MK0 CBB HBB SING N N 99 MK0 CBB HBBA SING N N 100 MK0 CBC CBN SING N N 101 MK0 CBC HBC SING N N 102 MK0 CBC HBCA SING N N 103 MK0 CBD CBO SING N N 104 MK0 CBD HBD SING N N 105 MK0 CBD HBDA SING N N 106 MK0 CBE CBN SING N N 107 MK0 CBE HBE SING N N 108 MK0 CBE HBEA SING N N 109 MK0 CBF CBO SING N N 110 MK0 CBF HBF SING N N 111 MK0 CBF HBFA SING N N 112 MK0 CBG CBP SING N N 113 MK0 CBG HBG SING N N 114 MK0 CBG HBGA SING N N 115 MK0 CBH CBP SING N N 116 MK0 CBH HBH SING N N 117 MK0 CBH HBHA SING N N 118 MK0 OBI PBV SING N N 119 MK0 CBL HBL SING N N 120 MK0 CBM HBM SING N N 121 MK0 CBN HBN SING N N 122 MK0 CBO HBO SING N N 123 MK0 CBP HBP SING N N 124 MK0 OAG H77 SING N N 125 # 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 MK0 SMILES ACDLabs 12.01 "O=P(O)(OC1OC(C(O)C(O)C1O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC" MK0 SMILES_CANONICAL CACTVS 3.370 "CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" MK0 SMILES CACTVS 3.370 "CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" MK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P@](=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" MK0 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O" MK0 InChI InChI 1.03 "InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1" MK0 InChIKey InChI 1.03 BWDAWKXFHWFXEQ-RIEBCBCMSA-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 MK0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose" MK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MK0 "Create component" 2010-09-17 RCSB MK0 "Modify descriptor" 2011-06-04 RCSB #