data_70E # _chem_comp.id 70E _chem_comp.name "6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H82 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "C36 GLUCOSE MONOMYCOLATE; C36 GMM" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-04 _chem_comp.pdbx_modified_date 2020-05-26 _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 715.096 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70E _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 5L2J _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 70E CAN C1 C 0 1 N N N 49.203 101.356 97.602 -2.026 -0.317 -0.618 CAN 70E 1 70E CAP C2 C 0 1 N N R 50.447 100.462 97.336 -1.927 1.070 -0.038 CAP 70E 2 70E CAQ C3 C 0 1 N N N 50.032 99.075 96.813 -3.128 1.900 -0.494 CAQ 70E 3 70E CAR C4 C 0 1 N N N 49.522 99.153 95.365 -4.410 1.307 0.094 CAR 70E 4 70E CAS C5 C 0 1 N N N 50.601 98.643 94.411 -5.612 2.137 -0.362 CAS 70E 5 70E CAT C6 C 0 1 N N N 50.621 99.533 93.165 -6.894 1.544 0.225 CAT 70E 6 70E CAU C7 C 0 1 N N N 51.515 98.915 92.088 -8.096 2.374 -0.230 CAU 70E 7 70E CAV C8 C 0 1 N N N 52.873 99.623 92.044 -9.378 1.780 0.357 CAV 70E 8 70E CAW C9 C 0 1 N N N 53.931 98.678 92.623 -10.580 2.610 -0.099 CAW 70E 9 70E CAX C10 C 0 1 N N N 55.324 99.200 92.303 -11.862 2.017 0.489 CAX 70E 10 70E CAY C11 C 0 1 N N N 55.990 99.647 93.598 -13.063 2.847 0.033 CAY 70E 11 70E CAZ C12 C 0 1 N N N 57.504 99.669 93.393 -14.345 2.253 0.620 CAZ 70E 12 70E CBA C13 C 0 1 N N N 58.211 99.784 94.748 -15.547 3.084 0.164 CBA 70E 13 70E CBB C14 C 0 1 N N N 58.703 101.216 94.954 -16.829 2.490 0.752 CBB 70E 14 70E CBC C15 C 0 1 N N N 60.141 101.358 94.468 -18.031 3.320 0.296 CBC 70E 15 70E CBD C16 C 0 1 N N N 60.205 102.506 93.460 -19.313 2.727 0.884 CBD 70E 16 70E CBE C17 C 0 1 N N R 51.381 100.315 98.561 -0.636 1.734 -0.521 CBE 70E 17 70E CBG C18 C 0 1 N N N 52.850 100.434 98.131 0.566 0.904 -0.066 CBG 70E 18 70E CBH C19 C 0 1 N N N 53.768 99.985 99.273 1.860 1.630 -0.440 CBH 70E 19 70E CBI C20 C 0 1 N N N 55.157 99.646 98.733 3.061 0.800 0.016 CBI 70E 20 70E CBJ C21 C 0 1 N N N 55.849 98.684 99.701 4.354 1.527 -0.359 CBJ 70E 21 70E CBK C22 C 0 1 N N N 57.184 98.221 99.108 5.556 0.697 0.097 CBK 70E 22 70E CBL C23 C 0 1 N N N 57.908 97.355 100.139 6.850 1.424 -0.278 CBL 70E 23 70E CBM C24 C 0 1 N N N 59.086 98.133 100.752 8.051 0.594 0.178 CBM 70E 24 70E CBN C25 C 0 1 N N N 59.583 97.388 101.990 9.344 1.320 -0.196 CBN 70E 25 70E CBO C26 C 0 1 N N N 60.498 98.303 102.793 10.546 0.490 0.259 CBO 70E 26 70E CBP C27 C 0 1 N N N 61.390 97.461 103.716 11.840 1.217 -0.115 CBP 70E 27 70E CBQ C28 C 0 1 N N N 61.197 97.883 105.168 13.041 0.387 0.341 CBQ 70E 28 70E CBR C29 C 0 1 N N N 60.284 96.899 105.903 14.335 1.113 -0.034 CBR 70E 29 70E CBS C30 C 0 1 N N N 59.904 97.471 107.270 15.536 0.283 0.422 CBS 70E 30 70E CBT C31 C 0 1 N N N 60.348 96.501 108.354 16.830 1.010 0.047 CBT 70E 31 70E CBU C32 C 0 1 N N N 59.144 95.874 109.052 18.031 0.180 0.503 CBU 70E 32 70E CBV C33 C 0 1 N N N 59.226 94.350 108.941 19.325 0.906 0.129 CBV 70E 33 70E CBW C34 C 0 1 N N N 57.921 93.721 109.443 20.526 0.076 0.585 CBW 70E 34 70E CBX C35 C 0 1 N N N 58.186 92.359 110.105 21.820 0.803 0.210 CBX 70E 35 70E CBY C36 C 0 1 N N N 57.486 92.281 111.473 23.021 -0.027 0.666 CBY 70E 36 70E OAM O1 O 0 1 N N N 48.995 102.336 96.880 -1.151 -0.735 -1.339 OAM 70E 37 70E OAO O2 O 0 1 N N N 48.399 100.965 98.654 -3.083 -1.092 -0.328 OAO 70E 38 70E CAG C37 C 0 1 N N N 47.228 101.765 98.937 -3.112 -2.417 -0.922 CAG 70E 39 70E OBF O3 O 0 1 N N N 51.093 101.310 99.556 -0.646 1.813 -1.948 OBF 70E 40 70E C1 C38 C 0 1 N N R 45.778 103.265 101.762 -5.498 -4.020 1.454 C1 70E 41 70E O1 O4 O 0 1 N N N 45.492 103.049 103.152 -6.660 -3.240 1.163 O1 70E 42 70E C2 C39 C 0 1 N N R 45.871 104.776 101.485 -5.636 -5.402 0.809 C2 70E 43 70E O2 O5 O 0 1 N N N 44.635 105.411 101.857 -4.500 -6.201 1.144 O2 70E 44 70E C3 C40 C 0 1 N N S 46.124 104.990 99.982 -5.719 -5.241 -0.711 C3 70E 45 70E O3 O6 O 0 1 N N N 46.135 106.392 99.666 -6.892 -4.499 -1.051 O3 70E 46 70E C4 C41 C 0 1 N N S 47.425 104.312 99.493 -4.477 -4.492 -1.203 C4 70E 47 70E O4 O7 O 0 1 N N N 47.490 104.401 98.054 -3.309 -5.266 -0.922 O4 70E 48 70E C5 C42 C 0 1 N N S 47.563 102.826 100.002 -4.383 -3.145 -0.480 C5 70E 49 70E O5 O8 O 0 1 N N N 47.025 102.586 101.368 -4.341 -3.365 0.931 O5 70E 50 70E H1 H1 H 0 1 N N N 51.030 100.949 96.541 -1.919 1.010 1.050 H1 70E 51 70E H2 H2 H 0 1 N N N 49.232 98.675 97.453 -3.012 2.928 -0.149 H2 70E 52 70E H3 H3 H 0 1 N N N 50.902 98.403 96.851 -3.187 1.887 -1.582 H3 70E 53 70E H4 H4 H 0 1 N N N 49.280 100.197 95.118 -4.527 0.280 -0.252 H4 70E 54 70E H5 H5 H 0 1 N N N 48.619 98.533 95.261 -4.351 1.320 1.182 H5 70E 55 70E H6 H6 H 0 1 N N N 50.377 97.606 94.121 -5.496 3.164 -0.017 H6 70E 56 70E H7 H7 H 0 1 N N N 51.582 98.681 94.908 -5.671 2.124 -1.451 H7 70E 57 70E H8 H8 H 0 1 N N N 51.010 100.526 93.434 -7.010 0.516 -0.120 H8 70E 58 70E H9 H9 H 0 1 N N N 49.598 99.634 92.774 -6.835 1.557 1.314 H9 70E 59 70E H10 H10 H 0 1 N N N 51.023 99.015 91.109 -7.980 3.401 0.115 H10 70E 60 70E H11 H11 H 0 1 N N N 51.670 97.850 92.314 -8.155 2.360 -1.319 H11 70E 61 70E H12 H12 H 0 1 N N N 53.128 99.873 91.004 -9.494 0.753 0.012 H12 70E 62 70E H13 H13 H 0 1 N N N 52.831 100.545 92.643 -9.319 1.793 1.445 H13 70E 63 70E H14 H14 H 0 1 N N N 53.807 98.616 93.714 -10.463 3.638 0.246 H14 70E 64 70E H15 H15 H 0 1 N N N 53.806 97.678 92.183 -10.639 2.597 -1.187 H15 70E 65 70E H16 H16 H 0 1 N N N 55.920 98.401 91.837 -11.978 0.989 0.144 H16 70E 66 70E H17 H17 H 0 1 N N N 55.250 100.053 91.612 -11.803 2.030 1.577 H17 70E 67 70E H18 H18 H 0 1 N N N 55.639 100.655 93.865 -12.947 3.874 0.378 H18 70E 68 70E H19 H19 H 0 1 N N N 55.737 98.944 94.405 -13.122 2.834 -1.056 H19 70E 69 70E H20 H20 H 0 1 N N N 57.818 98.740 92.895 -14.462 1.226 0.275 H20 70E 70 70E H21 H21 H 0 1 N N N 57.775 100.531 92.766 -14.286 2.267 1.709 H21 70E 71 70E H22 H22 H 0 1 N N N 57.507 99.520 95.551 -15.431 4.111 0.510 H22 70E 72 70E H23 H23 H 0 1 N N N 59.069 99.096 94.772 -15.606 3.070 -0.924 H23 70E 73 70E H24 H24 H 0 1 N N N 58.656 101.465 96.024 -16.945 1.463 0.407 H24 70E 74 70E H25 H25 H 0 1 N N N 58.059 101.906 94.388 -16.770 2.503 1.840 H25 70E 75 70E H26 H26 H 0 1 N N N 60.463 100.423 93.986 -17.915 4.348 0.641 H26 70E 76 70E H27 H27 H 0 1 N N N 60.800 101.577 95.321 -18.090 3.307 -0.792 H27 70E 77 70E H28 H28 H 0 1 N N N 61.238 102.621 93.100 -20.169 3.318 0.559 H28 70E 78 70E H29 H29 H 0 1 N N N 59.543 102.285 92.610 -19.429 1.699 0.539 H29 70E 79 70E H30 H30 H 0 1 N N N 59.880 103.438 93.945 -19.254 2.740 1.972 H30 70E 80 70E H31 H31 H 0 1 N N N 51.228 99.313 98.988 -0.564 2.737 -0.102 H31 70E 81 70E H32 H32 H 0 1 N N N 53.025 99.797 97.251 0.525 0.768 1.015 H32 70E 82 70E H33 H33 H 0 1 N N N 53.071 101.481 97.876 0.542 -0.070 -0.555 H33 70E 83 70E H34 H34 H 0 1 N N N 53.853 100.796 100.011 1.900 1.766 -1.521 H34 70E 84 70E H35 H35 H 0 1 N N N 53.339 99.095 99.755 1.884 2.604 0.049 H35 70E 85 70E H36 H36 H 0 1 N N N 55.062 99.170 97.746 3.020 0.665 1.096 H36 70E 86 70E H37 H37 H 0 1 N N N 55.751 100.567 98.641 3.037 -0.173 -0.474 H37 70E 87 70E H38 H38 H 0 1 N N N 56.032 99.197 100.657 4.395 1.662 -1.440 H38 70E 88 70E H39 H39 H 0 1 N N N 55.203 97.810 99.872 4.379 2.501 0.130 H39 70E 89 70E H40 H40 H 0 1 N N N 57.000 97.634 98.196 5.515 0.562 1.178 H40 70E 90 70E H41 H41 H 0 1 N N N 57.802 99.097 98.861 5.532 -0.277 -0.392 H41 70E 91 70E H42 H42 H 0 1 N N N 57.204 97.074 100.936 6.890 1.559 -1.359 H42 70E 92 70E H43 H43 H 0 1 N N N 58.288 96.447 99.648 6.874 2.397 0.212 H43 70E 93 70E H44 H44 H 0 1 N N N 59.900 98.210 100.016 8.010 0.458 1.259 H44 70E 94 70E H45 H45 H 0 1 N N N 58.753 99.142 101.037 8.027 -0.380 -0.311 H45 70E 95 70E H46 H46 H 0 1 N N N 58.724 97.091 102.610 9.385 1.456 -1.277 H46 70E 96 70E H47 H47 H 0 1 N N N 60.140 96.491 101.681 9.369 2.294 0.293 H47 70E 97 70E H48 H48 H 0 1 N N N 61.129 98.884 102.105 10.505 0.355 1.340 H48 70E 98 70E H49 H49 H 0 1 N N N 59.888 98.989 103.400 10.522 -0.484 -0.230 H49 70E 99 70E H50 H50 H 0 1 N N N 61.124 96.399 103.608 11.880 1.352 -1.196 H50 70E 100 70E H51 H51 H 0 1 N N N 62.443 97.605 103.433 11.864 2.191 0.374 H51 70E 101 70E H52 H52 H 0 1 N N N 62.176 97.910 105.669 13.000 0.251 1.421 H52 70E 102 70E H53 H53 H 0 1 N N N 60.744 98.885 105.195 13.017 -0.587 -0.149 H53 70E 103 70E H54 H54 H 0 1 N N N 59.373 96.733 105.310 14.375 1.249 -1.115 H54 70E 104 70E H55 H55 H 0 1 N N N 60.811 95.943 106.040 14.359 2.087 0.456 H55 70E 105 70E H56 H56 H 0 1 N N N 60.403 98.440 107.416 15.495 0.148 1.503 H56 70E 106 70E H57 H57 H 0 1 N N N 58.814 97.608 107.322 15.512 -0.690 -0.067 H57 70E 107 70E H58 H58 H 0 1 N N N 60.955 95.705 107.898 16.870 1.145 -1.033 H58 70E 108 70E H59 H59 H 0 1 N N N 60.952 97.043 109.096 16.854 1.984 0.537 H59 70E 109 70E H60 H60 H 0 1 N N N 59.143 96.165 110.113 17.990 0.045 1.584 H60 70E 110 70E H61 H61 H 0 1 N N N 58.218 96.227 108.574 18.007 -0.794 0.014 H61 70E 111 70E H62 H62 H 0 1 N N N 59.386 94.069 107.890 19.365 1.042 -0.952 H62 70E 112 70E H63 H63 H 0 1 N N N 60.066 93.984 109.550 19.349 1.880 0.618 H63 70E 113 70E H64 H64 H 0 1 N N N 57.457 94.394 110.178 20.486 -0.059 1.665 H64 70E 114 70E H65 H65 H 0 1 N N N 57.238 93.581 108.592 20.502 -0.897 0.095 H65 70E 115 70E H66 H66 H 0 1 N N N 57.801 91.559 109.455 21.860 0.938 -0.871 H66 70E 116 70E H67 H67 H 0 1 N N N 59.269 92.229 110.244 21.844 1.777 0.699 H67 70E 117 70E H68 H68 H 0 1 N N N 57.686 91.302 111.932 22.980 -0.162 1.747 H68 70E 118 70E H69 H69 H 0 1 N N N 57.870 93.078 112.127 22.997 -1.001 0.177 H69 70E 119 70E H70 H70 H 0 1 N N N 56.402 92.408 111.338 23.943 0.491 0.399 H70 70E 120 70E H71 H71 H 0 1 N N N 46.897 102.265 98.015 -3.102 -2.328 -2.008 H71 70E 121 70E H72 H72 H 0 1 N N N 46.423 101.115 99.311 -2.238 -2.980 -0.595 H72 70E 122 70E H73 H73 H 0 1 N N N 51.679 101.198 100.295 -0.708 0.955 -2.389 H73 70E 123 70E H74 H74 H 0 1 N N N 44.952 102.862 101.157 -5.396 -4.131 2.534 H74 70E 124 70E H75 H75 H 0 1 N N N 44.686 103.495 103.383 -6.641 -2.350 1.541 H75 70E 125 70E H76 H76 H 0 1 N N N 46.711 105.198 102.057 -6.542 -5.885 1.175 H76 70E 126 70E H77 H77 H 0 1 N N N 44.478 105.280 102.785 -4.383 -6.340 2.094 H77 70E 127 70E H78 H78 H 0 1 N N N 45.290 104.518 99.442 -5.761 -6.224 -1.181 H78 70E 128 70E H79 H79 H 0 1 N N N 45.330 106.793 99.973 -7.717 -4.913 -0.763 H79 70E 129 70E H80 H80 H 0 1 N N N 48.268 104.877 99.918 -4.554 -4.324 -2.277 H80 70E 130 70E H81 H81 H 0 1 N N N 48.009 103.681 97.715 -3.303 -6.136 -1.344 H81 70E 131 70E H82 H82 H 0 1 N N N 48.650 102.714 100.131 -5.254 -2.539 -0.728 H82 70E 132 # 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 70E CAV CAU SING N N 1 70E CAV CAW SING N N 2 70E CAU CAT SING N N 3 70E CAX CAW SING N N 4 70E CAX CAY SING N N 5 70E CAT CAS SING N N 6 70E CAZ CAY SING N N 7 70E CAZ CBA SING N N 8 70E CBD CBC SING N N 9 70E CAS CAR SING N N 10 70E CBC CBB SING N N 11 70E CBA CBB SING N N 12 70E CAR CAQ SING N N 13 70E CAQ CAP SING N N 14 70E OAM CAN DOUB N N 15 70E CAP CAN SING N N 16 70E CAP CBE SING N N 17 70E CAN OAO SING N N 18 70E O4 C4 SING N N 19 70E CBG CBE SING N N 20 70E CBG CBH SING N N 21 70E CBE OBF SING N N 22 70E OAO CAG SING N N 23 70E CBI CBH SING N N 24 70E CBI CBJ SING N N 25 70E CAG C5 SING N N 26 70E CBK CBJ SING N N 27 70E CBK CBL SING N N 28 70E C4 C3 SING N N 29 70E C4 C5 SING N N 30 70E O3 C3 SING N N 31 70E C3 C2 SING N N 32 70E C5 O5 SING N N 33 70E CBL CBM SING N N 34 70E CBM CBN SING N N 35 70E O5 C1 SING N N 36 70E C2 C1 SING N N 37 70E C2 O2 SING N N 38 70E C1 O1 SING N N 39 70E CBN CBO SING N N 40 70E CBO CBP SING N N 41 70E CBP CBQ SING N N 42 70E CBQ CBR SING N N 43 70E CBR CBS SING N N 44 70E CBS CBT SING N N 45 70E CBT CBU SING N N 46 70E CBV CBU SING N N 47 70E CBV CBW SING N N 48 70E CBW CBX SING N N 49 70E CBX CBY SING N N 50 70E CAP H1 SING N N 51 70E CAQ H2 SING N N 52 70E CAQ H3 SING N N 53 70E CAR H4 SING N N 54 70E CAR H5 SING N N 55 70E CAS H6 SING N N 56 70E CAS H7 SING N N 57 70E CAT H8 SING N N 58 70E CAT H9 SING N N 59 70E CAU H10 SING N N 60 70E CAU H11 SING N N 61 70E CAV H12 SING N N 62 70E CAV H13 SING N N 63 70E CAW H14 SING N N 64 70E CAW H15 SING N N 65 70E CAX H16 SING N N 66 70E CAX H17 SING N N 67 70E CAY H18 SING N N 68 70E CAY H19 SING N N 69 70E CAZ H20 SING N N 70 70E CAZ H21 SING N N 71 70E CBA H22 SING N N 72 70E CBA H23 SING N N 73 70E CBB H24 SING N N 74 70E CBB H25 SING N N 75 70E CBC H26 SING N N 76 70E CBC H27 SING N N 77 70E CBD H28 SING N N 78 70E CBD H29 SING N N 79 70E CBD H30 SING N N 80 70E CBE H31 SING N N 81 70E CBG H32 SING N N 82 70E CBG H33 SING N N 83 70E CBH H34 SING N N 84 70E CBH H35 SING N N 85 70E CBI H36 SING N N 86 70E CBI H37 SING N N 87 70E CBJ H38 SING N N 88 70E CBJ H39 SING N N 89 70E CBK H40 SING N N 90 70E CBK H41 SING N N 91 70E CBL H42 SING N N 92 70E CBL H43 SING N N 93 70E CBM H44 SING N N 94 70E CBM H45 SING N N 95 70E CBN H46 SING N N 96 70E CBN H47 SING N N 97 70E CBO H48 SING N N 98 70E CBO H49 SING N N 99 70E CBP H50 SING N N 100 70E CBP H51 SING N N 101 70E CBQ H52 SING N N 102 70E CBQ H53 SING N N 103 70E CBR H54 SING N N 104 70E CBR H55 SING N N 105 70E CBS H56 SING N N 106 70E CBS H57 SING N N 107 70E CBT H58 SING N N 108 70E CBT H59 SING N N 109 70E CBU H60 SING N N 110 70E CBU H61 SING N N 111 70E CBV H62 SING N N 112 70E CBV H63 SING N N 113 70E CBW H64 SING N N 114 70E CBW H65 SING N N 115 70E CBX H66 SING N N 116 70E CBX H67 SING N N 117 70E CBY H68 SING N N 118 70E CBY H69 SING N N 119 70E CBY H70 SING N N 120 70E CAG H71 SING N N 121 70E CAG H72 SING N N 122 70E OBF H73 SING N N 123 70E C1 H74 SING N N 124 70E O1 H75 SING N N 125 70E C2 H76 SING N N 126 70E O2 H77 SING N N 127 70E C3 H78 SING N N 128 70E O3 H79 SING N N 129 70E C4 H80 SING N N 130 70E O4 H81 SING N N 131 70E C5 H82 SING N N 132 # 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 70E SMILES ACDLabs 12.01 "C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O" 70E InChI InChI 1.03 "InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1" 70E InChIKey InChI 1.03 YOCZDGRJDQLKHW-GWLFWXKWSA-N 70E SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" 70E SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" 70E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O" 70E SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)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 70E "SYSTEMATIC NAME" ACDLabs 12.01 "6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose" 70E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-3-oxidanyl-2-tetradecyl-docosanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70E "Create component" 2016-08-04 RCSB 70E "Other modification" 2016-08-04 RCSB 70E "Other modification" 2016-08-15 RCSB 70E "Initial release" 2016-11-16 RCSB 70E "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 70E "C36 GLUCOSE MONOMYCOLATE" ? ? 2 70E "C36 GMM" ? ? #