data_5PL # _chem_comp.id 5PL _chem_comp.name "(1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C67 H129 N2 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-31 _chem_comp.pdbx_modified_date 2012-05-18 _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 1233.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PL _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 2YEV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5PL OCO OCO O 0 1 N N N -49.739 -10.229 20.237 5.919 -4.804 -2.269 OCO 5PL 1 5PL CBL CBL C 0 1 N N N -50.589 -11.034 20.567 5.903 -3.858 -1.517 CBL 5PL 2 5PL CBM CBM C 0 1 N N N -50.762 -11.418 22.021 7.075 -3.600 -0.606 CBM 5PL 3 5PL OCL OCL O 0 1 N N N -51.428 -11.619 19.548 4.843 -3.035 -1.496 OCL 5PL 4 5PL CBN CBN C 0 1 N N N -49.427 -11.230 22.733 8.142 -4.673 -0.831 CBN 5PL 5 5PL CBO CBO C 0 1 N N N -49.522 -10.402 24.008 9.333 -4.410 0.094 CBO 5PL 6 5PL CBP CBP C 0 1 N N N -48.182 -10.371 24.742 10.400 -5.483 -0.132 CBP 5PL 7 5PL CAA CAA C 0 1 N N N -47.627 -8.954 24.883 11.590 -5.221 0.793 CAA 5PL 8 5PL CBR CBR C 0 1 N N N -46.661 -8.820 26.055 12.657 -6.294 0.568 CBR 5PL 9 5PL CBS CBS C 0 1 N N N -45.892 -7.498 26.030 13.848 -6.032 1.493 CBS 5PL 10 5PL CBT CBT C 0 1 N N N -45.124 -7.194 27.321 14.915 -7.105 1.267 CBT 5PL 11 5PL CAL CAL C 0 1 N N N -45.602 -5.904 27.996 16.105 -6.842 2.192 CAL 5PL 12 5PL CAO CAO C 0 1 N N N -44.577 -5.283 28.949 17.172 -7.915 1.967 CAO 5PL 13 5PL CAS CAS C 0 1 N N N -45.215 -4.815 30.258 18.363 -7.653 2.892 CAS 5PL 14 5PL C7 C7 C 0 1 N N N -45.390 -3.298 30.384 19.430 -8.726 2.666 C7 5PL 15 5PL CBI CBI C 0 1 N N N -51.214 -11.306 18.173 3.753 -3.342 -2.405 CBI 5PL 16 5PL CBH CBH C 0 1 N N R -49.770 -11.581 17.761 2.643 -2.301 -2.240 CBH 5PL 17 5PL CAW CAW C 0 1 N N N -49.276 -10.483 16.805 1.444 -2.693 -3.105 CAW 5PL 18 5PL CBV CBV C 0 1 N N N -47.475 -14.216 17.975 4.244 1.127 -2.069 CBV 5PL 19 5PL CBW CBW C 0 1 N N N -46.823 -14.758 19.253 4.844 1.782 -0.823 CBW 5PL 20 5PL CBX CBX C 0 1 N N N -46.286 -13.662 20.187 5.386 3.166 -1.185 CBX 5PL 21 5PL CBY CBY C 0 1 N N N -45.571 -14.243 21.410 5.986 3.820 0.061 CBY 5PL 22 5PL CAE CAE C 0 1 N N N -44.776 -12.966 23.446 7.128 5.859 0.945 CAE 5PL 23 5PL CAF CAF C 0 1 N N N -44.785 -13.286 24.937 7.670 7.244 0.582 CAF 5PL 24 5PL CAG CAG C 0 1 N N N -43.478 -12.853 25.600 8.270 7.898 1.828 CAG 5PL 25 5PL CAK CAK C 0 1 N N N -43.095 -13.727 26.791 8.812 9.283 1.466 CAK 5PL 26 5PL CBK CBK C 0 1 N N N -41.755 -13.292 27.380 9.412 9.937 2.712 CBK 5PL 27 5PL CBQ CBQ C 0 1 N N N -41.204 -14.283 28.405 9.954 11.321 2.350 CBQ 5PL 28 5PL C13 C13 C 0 1 N N N -39.837 -13.855 28.950 10.554 11.976 3.596 C13 5PL 29 5PL OCJ OCJ O 0 1 N N N -50.158 -10.189 15.713 0.365 -1.787 -2.862 OCJ 5PL 30 5PL PCR PCR P 0 1 N N N -49.926 -8.896 14.760 -1.059 -1.900 -3.605 PCR 5PL 31 5PL OCI OCI O 0 1 N N N -48.466 -8.757 14.426 -0.865 -1.636 -5.181 OCI 5PL 32 5PL OCM OCM O 0 1 N N N -50.896 -8.976 13.618 -1.617 -3.255 -3.396 OCM 5PL 33 5PL OCG OCG O 0 1 N N N -50.317 -7.657 15.715 -2.069 -0.804 -2.997 OCG 5PL 34 5PL CAN CAN C 0 1 N N R -51.474 -7.714 16.550 -3.445 -0.720 -3.374 CAN 5PL 35 5PL CAM CAM C 0 1 N N N -52.564 -6.779 16.024 -3.724 0.656 -3.982 CAM 5PL 36 5PL CBZ CBZ C 0 1 N N N -45.969 -13.569 22.715 6.528 5.205 -0.301 CBZ 5PL 37 5PL CBU CBU C 0 1 N N N -48.894 -13.747 18.204 3.710 -0.236 -1.712 CBU 5PL 38 5PL O1 O1 O 0 1 N N N -53.120 -7.347 14.844 -3.544 1.663 -2.984 O1 5PL 39 5PL OCK OCK O 0 1 N N N -49.575 -12.899 17.215 3.135 -0.999 -2.655 OCK 5PL 40 5PL C1 C1 C 0 1 N N S -54.356 -7.997 15.120 -3.781 2.993 -3.450 C1 5PL 41 5PL OCN OCN O 0 1 N N N -49.476 -14.082 19.226 3.801 -0.643 -0.578 OCN 5PL 42 5PL C2 C2 C 0 1 N N R -54.708 -8.984 14.019 -3.323 3.995 -2.387 C2 5PL 43 5PL N2 N2 N 0 1 N N N -53.549 -9.838 13.818 -1.905 3.778 -2.088 N2 5PL 44 5PL CAQ CAQ C 0 1 N N N -53.712 -11.152 13.708 -0.958 4.354 -2.854 CAQ 5PL 45 5PL OCP OCP O 0 1 N N N -54.811 -11.686 13.794 -1.280 5.053 -3.792 OCP 5PL 46 5PL CAR CAR C 0 1 N N N -52.458 -11.940 13.488 0.500 4.131 -2.546 CAR 5PL 47 5PL C3 C3 C 0 1 N N R -54.858 -8.206 12.726 -4.152 3.794 -1.115 C3 5PL 48 5PL O3 O3 O 0 1 N N N -55.112 -9.091 11.633 -3.782 4.774 -0.143 O3 5PL 49 5PL C4 C4 C 0 1 N N S -55.997 -7.220 12.891 -5.637 3.947 -1.457 C4 5PL 50 5PL O4 O4 O 0 1 N N N -56.037 -6.349 11.765 -6.424 3.690 -0.293 O4 5PL 51 5PL C5 C5 C 0 1 N N R -55.789 -6.321 14.095 -6.006 2.946 -2.555 C5 5PL 52 5PL C6 C6 C 0 1 N N N -57.094 -5.595 14.378 -7.473 3.134 -2.945 C6 5PL 53 5PL O6 O6 O 0 1 N N N -56.796 -4.253 14.752 -7.849 2.125 -3.885 O6 5PL 54 5PL O5 O5 O 0 1 N N N -55.392 -7.023 15.278 -5.177 3.168 -3.698 O5 5PL 55 5PL CAP CAP C 0 1 N N N -51.100 -7.318 17.947 -4.313 -0.918 -2.158 CAP 5PL 56 5PL OCH OCH O 0 1 N N N -51.844 -7.601 18.877 -3.805 -1.021 -1.061 OCH 5PL 57 5PL NCB NCB N 0 1 N N N -49.931 -6.694 18.100 -5.653 -0.980 -2.289 NCB 5PL 58 5PL CAX CAX C 0 1 N N N -49.361 -6.211 19.363 -6.496 -1.172 -1.107 CAX 5PL 59 5PL CAY CAY C 0 1 N N N -48.605 -7.376 20.004 -7.966 -1.206 -1.529 CAY 5PL 60 5PL CAZ CAZ C 0 1 N N N -47.190 -7.591 19.468 -8.847 -1.406 -0.294 CAZ 5PL 61 5PL CBA CBA C 0 1 N N N -46.752 -9.041 19.690 -10.317 -1.441 -0.717 CBA 5PL 62 5PL CBB CBB C 0 1 N N N -45.236 -9.241 19.612 -11.198 -1.641 0.518 CBB 5PL 63 5PL CBC CBC C 0 1 N N N -44.530 -8.479 20.733 -12.668 -1.676 0.096 CBC 5PL 64 5PL CBD CBD C 0 1 N N N -43.147 -9.042 21.034 -13.549 -1.876 1.331 CBD 5PL 65 5PL CBE CBE C 0 1 N N N -43.082 -9.564 22.464 -15.019 -1.910 0.908 CBE 5PL 66 5PL CBF CBF C 0 1 N N N -41.959 -8.913 23.263 -15.900 -2.111 2.143 CBF 5PL 67 5PL CBG CBG C 0 1 N N N -42.060 -9.266 24.746 -17.370 -2.145 1.720 CBG 5PL 68 5PL CAT CAT C 0 1 N N N -41.063 -8.483 25.602 -18.251 -2.346 2.955 CAT 5PL 69 5PL CAU CAU C 0 1 N N N -41.178 -8.806 27.093 -19.722 -2.380 2.533 CAU 5PL 70 5PL CAV CAV C 0 1 N N N -40.343 -7.842 27.926 -20.602 -2.580 3.768 CAV 5PL 71 5PL CBJ CBJ C 0 1 N N N -39.825 -8.494 29.195 -22.073 -2.615 3.345 CBJ 5PL 72 5PL C8 C8 C 0 1 N N N -45.925 -2.940 31.779 20.620 -8.463 3.591 C8 5PL 73 5PL C9 C9 C 0 1 N N N -45.998 -1.437 32.099 21.687 -9.536 3.366 C9 5PL 74 5PL C10 C10 C 0 1 N N N -46.958 -0.709 31.161 22.243 -9.413 1.946 C10 5PL 75 5PL C12 C12 C 0 1 N N N -44.623 -0.767 32.152 22.821 -9.348 4.376 C12 5PL 76 5PL C14 C14 C 0 1 N N N -38.902 -15.056 29.130 11.096 13.360 3.234 C14 5PL 77 5PL C15 C15 C 0 1 N N N -37.462 -14.692 29.525 11.696 14.015 4.480 C15 5PL 78 5PL C16 C16 C 0 1 N N N -36.628 -14.303 28.304 12.914 13.212 4.942 C16 5PL 79 5PL C17 C17 C 0 1 N N N -37.380 -13.629 30.629 12.125 15.446 4.148 C17 5PL 80 5PL C18 C18 C 0 1 N N N -38.943 -7.503 29.933 -22.953 -2.815 4.580 C18 5PL 81 5PL C19 C19 C 0 1 N N N -39.708 -6.816 31.061 -24.424 -2.850 4.158 C19 5PL 82 5PL C20 C20 C 0 1 N N N -39.357 -7.428 32.421 -25.304 -3.050 5.392 C20 5PL 83 5PL C21 C21 C 0 1 N N N -39.233 -6.381 33.532 -26.774 -3.084 4.970 C21 5PL 84 5PL C22 C22 C 0 1 N N N -38.245 -6.804 34.602 -27.655 -3.285 6.205 C22 5PL 85 5PL HBM1 HBM1 H 0 0 N N N -51.526 -10.778 22.487 7.496 -2.618 -0.824 HBM1 5PL 86 5PL HBM2 HBM2 H 0 0 N N N -51.078 -12.469 22.094 6.743 -3.630 0.432 HBM2 5PL 87 5PL HBN1 HBN1 H 0 0 N N N -49.040 -12.224 23.000 7.722 -5.655 -0.613 HBN1 5PL 88 5PL HBN2 HBN2 H 0 0 N N N -48.742 -10.716 22.043 8.475 -4.643 -1.869 HBN2 5PL 89 5PL HBI1 HBI1 H 0 0 N N N -51.884 -11.926 17.558 4.119 -3.322 -3.431 HBI1 5PL 90 5PL HBI2 HBI2 H 0 0 N N N -51.433 -10.240 18.012 3.359 -4.332 -2.178 HBI2 5PL 91 5PL HBO1 HBO1 H 0 0 N N N -49.810 -9.373 23.746 9.753 -3.429 -0.125 HBO1 5PL 92 5PL HBO2 HBO2 H 0 0 N N N -50.281 -10.848 24.668 9.000 -4.441 1.131 HBO2 5PL 93 5PL HBP1 HBP1 H 0 0 N N N -48.326 -10.791 25.748 9.980 -6.465 0.087 HBP1 5PL 94 5PL HBP2 HBP2 H 0 0 N N N -47.459 -10.974 24.174 10.732 -5.453 -1.169 HBP2 5PL 95 5PL HAA1 HAA1 H 0 0 N N N -47.091 -8.696 23.958 12.010 -4.239 0.575 HAA1 5PL 96 5PL HAA2 HAA2 H 0 0 N N N -48.469 -8.264 25.044 11.258 -5.251 1.831 HAA2 5PL 97 5PL HBR1 HBR1 H 0 0 N N N -47.238 -8.870 26.990 12.237 -7.276 0.786 HBR1 5PL 98 5PL HBR2 HBR2 H 0 0 N N N -45.936 -9.646 26.006 12.990 -6.264 -0.470 HBR2 5PL 99 5PL HBS1 HBS1 H 0 0 N N N -45.165 -7.545 25.206 14.268 -5.050 1.274 HBS1 5PL 100 5PL HBS2 HBS2 H 0 0 N N N -46.618 -6.687 25.869 13.515 -6.062 2.530 HBS2 5PL 101 5PL HBT1 HBT1 H 0 0 N N N -45.273 -8.030 28.021 14.495 -8.086 1.486 HBT1 5PL 102 5PL HBT2 HBT2 H 0 0 N N N -44.057 -7.085 27.075 15.247 -7.074 0.230 HBT2 5PL 103 5PL HAL1 HAL1 H 0 0 N N N -45.821 -5.169 27.207 16.525 -5.860 1.974 HAL1 5PL 104 5PL HAL2 HAL2 H 0 0 N N N -46.506 -6.139 28.576 15.773 -6.872 3.230 HAL2 5PL 105 5PL HAO1 HAO1 H 0 0 N N N -43.813 -6.039 29.182 16.752 -8.897 2.185 HAO1 5PL 106 5PL HAO2 HAO2 H 0 0 N N N -44.118 -4.415 28.453 17.505 -7.885 0.929 HAO2 5PL 107 5PL HAS1 HAS1 H 0 0 N N N -46.212 -5.274 30.327 18.783 -6.671 2.673 HAS1 5PL 108 5PL HAS2 HAS2 H 0 0 N N N -44.567 -5.147 31.083 18.030 -7.683 3.929 HAS2 5PL 109 5PL H71C H71C H 0 0 N N N -44.417 -2.807 30.232 19.010 -9.708 2.885 H71C 5PL 110 5PL H72C H72C H 0 0 N N N -46.104 -2.951 29.622 19.762 -8.696 1.629 H72C 5PL 111 5PL H81C H81C H 0 0 N N N -46.946 -3.343 31.855 21.040 -7.482 3.373 H81C 5PL 112 5PL H82C H82C H 0 0 N N N -45.255 -3.403 32.518 20.288 -8.494 4.629 H82C 5PL 113 5PL HBH HBH H 0 1 N N N -49.159 -11.555 18.675 2.339 -2.258 -1.194 HBH 5PL 114 5PL HAW1 HAW1 H 0 0 N N N -49.152 -9.561 17.391 1.725 -2.650 -4.157 HAW1 5PL 115 5PL HAW2 HAW2 H 0 0 N N N -48.318 -10.817 16.380 1.130 -3.706 -2.854 HAW2 5PL 116 5PL HBV1 HBV1 H 0 0 N N N -46.880 -13.364 17.614 3.432 1.747 -2.450 HBV1 5PL 117 5PL HBV2 HBV2 H 0 0 N N N -47.490 -15.019 17.224 5.015 1.027 -2.834 HBV2 5PL 118 5PL HBW1 HBW1 H 0 0 N N N -47.580 -15.335 19.804 4.074 1.882 -0.058 HBW1 5PL 119 5PL HBW2 HBW2 H 0 0 N N N -45.979 -15.400 18.960 5.656 1.162 -0.442 HBW2 5PL 120 5PL HBX1 HBX1 H 0 0 N N N -45.572 -13.042 19.625 6.156 3.066 -1.950 HBX1 5PL 121 5PL HBX2 HBX2 H 0 0 N N N -47.133 -13.051 20.534 4.574 3.786 -1.566 HBX2 5PL 122 5PL HBY1 HBY1 H 0 0 N N N -45.826 -15.311 21.482 5.216 3.921 0.825 HBY1 5PL 123 5PL HBY2 HBY2 H 0 0 N N N -44.488 -14.110 21.271 6.798 3.201 0.442 HBY2 5PL 124 5PL HBZ1 HBZ1 H 0 0 N N N -46.683 -12.763 22.488 7.299 5.105 -1.066 HBZ1 5PL 125 5PL HBZ2 HBZ2 H 0 0 N N N -46.435 -14.322 23.368 5.716 5.825 -0.682 HBZ2 5PL 126 5PL HAE1 HAE1 H 0 0 N N N -44.807 -11.873 23.323 7.940 5.240 1.325 HAE1 5PL 127 5PL HAE2 HAE2 H 0 0 N N N -43.854 -13.375 23.007 6.358 5.959 1.709 HAE2 5PL 128 5PL HAF1 HAF1 H 0 0 N N N -45.621 -12.751 25.412 8.441 7.144 -0.182 HAF1 5PL 129 5PL HAF2 HAF2 H 0 0 N N N -44.910 -14.371 25.069 6.858 7.863 0.202 HAF2 5PL 130 5PL HAG1 HAG1 H 0 0 N N N -42.674 -12.916 24.852 7.500 7.998 2.593 HAG1 5PL 131 5PL HAG2 HAG2 H 0 0 N N N -43.597 -11.818 25.955 9.082 7.279 2.209 HAG2 5PL 132 5PL HAK1 HAK1 H 0 0 N N N -43.872 -13.637 27.565 9.583 9.182 0.702 HAK1 5PL 133 5PL HAK2 HAK2 H 0 0 N N N -43.016 -14.772 26.457 8.000 9.902 1.085 HAK2 5PL 134 5PL HBK1 HBK1 H 0 0 N N N -41.028 -13.204 26.559 8.642 10.037 3.477 HBK1 5PL 135 5PL HBK2 HBK2 H 0 0 N N N -41.895 -12.321 27.878 10.224 9.317 3.093 HBK2 5PL 136 5PL HBQ1 HBQ1 H 0 0 N N N -41.911 -14.347 29.245 10.724 11.221 1.585 HBQ1 5PL 137 5PL HBQ2 HBQ2 H 0 0 N N N -41.096 -15.264 27.920 9.142 11.941 1.969 HBQ2 5PL 138 5PL H131 H131 H 0 0 N N N -39.377 -13.151 28.240 9.784 12.076 4.361 H131 5PL 139 5PL H132 H132 H 0 0 N N N -39.981 -13.369 29.926 11.366 11.356 3.977 H132 5PL 140 5PL H141 H141 H 0 0 N N N -39.319 -15.690 29.926 11.866 13.260 2.469 H141 5PL 141 5PL H142 H142 H 0 0 N N N -38.862 -15.597 28.173 10.285 13.980 2.853 H142 5PL 142 5PL HCI HCI H 0 1 N N N -48.357 -8.738 13.482 -0.502 -0.765 -5.392 HCI 5PL 143 5PL HAN HAN H 0 1 N N N -51.864 -8.743 16.547 -3.668 -1.494 -4.109 HAN 5PL 144 5PL HAM1 HAM1 H 0 0 N N N -53.350 -6.659 16.785 -3.035 0.835 -4.807 HAM1 5PL 145 5PL HAM2 HAM2 H 0 0 N N N -52.130 -5.795 15.794 -4.749 0.690 -4.350 HAM2 5PL 146 5PL H1 H1 H 0 1 N N N -54.255 -8.563 16.058 -3.224 3.159 -4.371 H1 5PL 147 5PL H2 H2 H 0 1 N N N -55.617 -9.546 14.280 -3.465 5.010 -2.759 H2 5PL 148 5PL HA HA H 0 1 N N N -52.634 -9.439 13.763 -1.648 3.219 -1.338 HA 5PL 149 5PL H3 H3 H 0 1 N N N -53.926 -7.665 12.505 -3.969 2.796 -0.715 H3 5PL 150 5PL HAR1 HAR1 H 0 0 N N N -52.703 -13.010 13.424 0.591 3.481 -1.675 HAR1 5PL 151 5PL HAR2 HAR2 H 0 0 N N N -51.982 -11.617 12.551 0.984 3.661 -3.402 HAR2 5PL 152 5PL HAR3 HAR3 H 0 0 N N N -51.767 -11.772 14.327 0.978 5.088 -2.337 HAR3 5PL 153 5PL HB HB H 0 1 N N N -55.203 -8.588 10.832 -4.268 4.705 0.690 HB 5PL 154 5PL H4 H4 H 0 1 N N N -56.917 -7.812 13.004 -5.827 4.961 -1.808 H4 5PL 155 5PL HC HC H 0 1 N N N -56.751 -5.731 11.868 -7.377 3.769 -0.437 HC 5PL 156 5PL H5 H5 H 0 1 N N N -54.970 -5.631 13.846 -5.854 1.931 -2.188 H5 5PL 157 5PL H61C H61C H 0 0 N N N -57.725 -5.599 13.477 -8.099 3.053 -2.056 H61C 5PL 158 5PL H62C H62C H 0 0 N N N -57.630 -6.099 15.196 -7.607 4.118 -3.395 H62C 5PL 159 5PL H6 H6 H 0 1 N N N -57.604 -3.787 14.932 -8.769 2.183 -4.177 H6 5PL 160 5PL HCB HCB H 0 1 N N N -49.390 -6.540 17.273 -6.059 -0.897 -3.166 HCB 5PL 161 5PL HAX1 HAX1 H 0 0 N N N -48.674 -5.374 19.172 -6.235 -2.113 -0.623 HAX1 5PL 162 5PL HAX2 HAX2 H 0 0 N N N -50.163 -5.866 20.033 -6.338 -0.349 -0.410 HAX2 5PL 163 5PL HAY1 HAY1 H 0 0 N N N -48.528 -7.173 21.082 -8.227 -0.265 -2.013 HAY1 5PL 164 5PL HAY2 HAY2 H 0 0 N N N -49.179 -8.294 19.813 -8.125 -2.029 -2.226 HAY2 5PL 165 5PL HAZ1 HAZ1 H 0 0 N N N -47.174 -7.369 18.391 -8.586 -2.348 0.190 HAZ1 5PL 166 5PL HAZ2 HAZ2 H 0 0 N N N -46.497 -6.919 19.996 -8.689 -0.584 0.403 HAZ2 5PL 167 5PL HBA1 HBA1 H 0 0 N N N -47.087 -9.350 20.691 -10.578 -0.500 -1.200 HBA1 5PL 168 5PL HBA2 HBA2 H 0 0 N N N -47.220 -9.663 18.912 -10.476 -2.264 -1.414 HBA2 5PL 169 5PL HBB1 HBB1 H 0 0 N N N -45.010 -10.313 19.709 -10.937 -2.582 1.002 HBB1 5PL 170 5PL HBB2 HBB2 H 0 0 N N N -44.874 -8.869 18.642 -11.040 -0.818 1.215 HBB2 5PL 171 5PL HBC1 HBC1 H 0 0 N N N -44.420 -7.428 20.426 -12.930 -0.734 -0.388 HBC1 5PL 172 5PL HBC2 HBC2 H 0 0 N N N -45.142 -8.551 21.644 -12.827 -2.499 -0.601 HBC2 5PL 173 5PL HBD1 HBD1 H 0 0 N N N -42.935 -9.868 20.339 -13.288 -2.817 1.814 HBD1 5PL 174 5PL HBD2 HBD2 H 0 0 N N N -42.398 -8.246 20.907 -13.391 -1.053 2.027 HBD2 5PL 175 5PL HBE1 HBE1 H 0 0 N N N -44.039 -9.345 22.961 -15.281 -0.969 0.424 HBE1 5PL 176 5PL HBE2 HBE2 H 0 0 N N N -42.907 -10.650 22.433 -15.178 -2.733 0.211 HBE2 5PL 177 5PL HBF1 HBF1 H 0 0 N N N -40.993 -9.270 22.877 -15.639 -3.052 2.627 HBF1 5PL 178 5PL HBF2 HBF2 H 0 0 N N N -42.029 -7.821 23.151 -15.742 -1.288 2.840 HBF2 5PL 179 5PL HBG1 HBG1 H 0 0 N N N -43.077 -9.031 25.092 -17.632 -1.204 1.237 HBG1 5PL 180 5PL HBG2 HBG2 H 0 0 N N N -41.853 -10.340 24.864 -17.529 -2.968 1.024 HBG2 5PL 181 5PL HAT1 HAT1 H 0 0 N N N -40.046 -8.738 25.270 -17.990 -3.287 3.439 HAT1 5PL 182 5PL HAT2 HAT2 H 0 0 N N N -41.257 -7.409 25.464 -18.093 -1.523 3.652 HAT2 5PL 183 5PL HAU1 HAU1 H 0 0 N N N -42.232 -8.721 27.397 -19.983 -1.439 2.049 HAU1 5PL 184 5PL HAU2 HAU2 H 0 0 N N N -40.819 -9.831 27.266 -19.880 -3.203 1.836 HAU2 5PL 185 5PL HAV1 HAV1 H 0 0 N N N -39.484 -7.510 27.325 -20.341 -3.522 4.251 HAV1 5PL 186 5PL HAV2 HAV2 H 0 0 N N N -40.970 -6.981 28.203 -20.444 -1.758 4.465 HAV2 5PL 187 5PL HBJ1 HBJ1 H 0 0 N N N -40.672 -8.783 29.835 -22.334 -1.674 2.862 HBJ1 5PL 188 5PL HBJ2 HBJ2 H 0 0 N N N -39.241 -9.390 28.939 -22.231 -3.438 2.648 HBJ2 5PL 189 5PL H181 H181 H 0 0 N N N -38.084 -8.041 30.361 -22.692 -3.757 5.064 H181 5PL 190 5PL H182 H182 H 0 0 N N N -38.594 -6.739 29.223 -22.795 -1.992 5.277 H182 5PL 191 5PL H9 H9 H 0 1 N N N -46.408 -1.356 33.117 21.243 -10.523 3.498 H9 5PL 192 5PL H101 H101 H 0 0 N N N -46.984 0.360 31.419 22.686 -8.426 1.814 H101 5PL 193 5PL H102 H102 H 0 0 N N N -46.615 -0.827 30.122 23.003 -10.177 1.785 H102 5PL 194 5PL H103 H103 H 0 0 N N N -47.966 -1.136 31.265 21.435 -9.547 1.227 H103 5PL 195 5PL H121 H121 H 0 0 N N N -44.744 0.301 32.384 22.425 -9.436 5.387 H121 5PL 196 5PL H122 H122 H 0 0 N N N -44.012 -1.245 32.932 23.581 -10.112 4.215 H122 5PL 197 5PL H123 H123 H 0 0 N N N -44.124 -0.876 31.178 23.265 -8.361 4.244 H123 5PL 198 5PL H15 H15 H 0 1 N N N -37.027 -15.605 29.957 10.951 14.034 5.275 H15 5PL 199 5PL H161 H161 H 0 0 N N N -35.606 -14.049 28.623 13.341 13.678 5.829 H161 5PL 200 5PL H162 H162 H 0 0 N N N -36.593 -15.147 27.600 12.608 12.193 5.178 H162 5PL 201 5PL H163 H163 H 0 0 N N N -37.085 -13.432 27.811 13.659 13.192 4.147 H163 5PL 202 5PL H171 H171 H 0 0 N N N -36.325 -13.419 30.859 11.258 16.018 3.819 H171 5PL 203 5PL H172 H172 H 0 0 N N N -37.871 -12.706 30.286 12.553 15.912 5.035 H172 5PL 204 5PL H173 H173 H 0 0 N N N -37.886 -14.000 31.533 12.871 15.426 3.353 H173 5PL 205 5PL H191 H191 H 0 0 N N N -39.444 -5.748 31.072 -24.685 -1.908 3.674 H191 5PL 206 5PL H192 H192 H 0 0 N N N -40.787 -6.936 30.884 -24.582 -3.672 3.461 H192 5PL 207 5PL H201 H201 H 0 0 N N N -40.153 -8.134 32.698 -25.043 -3.991 5.876 H201 5PL 208 5PL H202 H202 H 0 0 N N N -38.393 -7.949 32.327 -25.146 -2.227 6.089 H202 5PL 209 5PL H211 H211 H 0 0 N N N -38.887 -5.436 33.088 -27.036 -2.143 4.486 H211 5PL 210 5PL H212 H212 H 0 0 N N N -40.220 -6.245 33.999 -26.933 -3.907 4.273 H212 5PL 211 5PL H221 H221 H 0 0 N N N -38.188 -6.026 35.377 -27.394 -4.226 6.688 H221 5PL 212 5PL H222 H222 H 0 0 N N N -38.578 -7.749 35.056 -27.497 -2.462 6.902 H222 5PL 213 5PL H223 H223 H 0 0 N N N -37.252 -6.944 34.149 -28.703 -3.309 5.904 H223 5PL 214 # 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 5PL OCO CBL DOUB N N 1 5PL CBL CBM SING N N 2 5PL CBL OCL SING N N 3 5PL CBM CBN SING N N 4 5PL OCL CBI SING N N 5 5PL CBN CBO SING N N 6 5PL CBO CBP SING N N 7 5PL CBP CAA SING N N 8 5PL CAA CBR SING N N 9 5PL CBR CBS SING N N 10 5PL CBS CBT SING N N 11 5PL CBT CAL SING N N 12 5PL CAL CAO SING N N 13 5PL CAO CAS SING N N 14 5PL CAS C7 SING N N 15 5PL C7 C8 SING N N 16 5PL CBI CBH SING N N 17 5PL CBH CAW SING N N 18 5PL CBH OCK SING N N 19 5PL CAW OCJ SING N N 20 5PL CBV CBW SING N N 21 5PL CBV CBU SING N N 22 5PL CBW CBX SING N N 23 5PL CBX CBY SING N N 24 5PL CBY CBZ SING N N 25 5PL CAE CAF SING N N 26 5PL CAE CBZ SING N N 27 5PL CAF CAG SING N N 28 5PL CAG CAK SING N N 29 5PL CAK CBK SING N N 30 5PL CBK CBQ SING N N 31 5PL CBQ C13 SING N N 32 5PL C13 C14 SING N N 33 5PL OCJ PCR SING N N 34 5PL PCR OCI SING N N 35 5PL PCR OCM DOUB N N 36 5PL PCR OCG SING N N 37 5PL OCG CAN SING N N 38 5PL CAN CAM SING N N 39 5PL CAN CAP SING N N 40 5PL CAM O1 SING N N 41 5PL CBU OCK SING N N 42 5PL CBU OCN DOUB N N 43 5PL O1 C1 SING N N 44 5PL C1 C2 SING N N 45 5PL C1 O5 SING N N 46 5PL C2 N2 SING N N 47 5PL C2 C3 SING N N 48 5PL N2 CAQ SING N N 49 5PL CAQ OCP DOUB N N 50 5PL CAQ CAR SING N N 51 5PL C3 O3 SING N N 52 5PL C3 C4 SING N N 53 5PL C4 O4 SING N N 54 5PL C4 C5 SING N N 55 5PL C5 C6 SING N N 56 5PL C5 O5 SING N N 57 5PL C6 O6 SING N N 58 5PL CAP OCH DOUB N N 59 5PL CAP NCB SING N N 60 5PL NCB CAX SING N N 61 5PL CAX CAY SING N N 62 5PL CAY CAZ SING N N 63 5PL CAZ CBA SING N N 64 5PL CBA CBB SING N N 65 5PL CBB CBC SING N N 66 5PL CBC CBD SING N N 67 5PL CBD CBE SING N N 68 5PL CBE CBF SING N N 69 5PL CBF CBG SING N N 70 5PL CBG CAT SING N N 71 5PL CAT CAU SING N N 72 5PL CAU CAV SING N N 73 5PL CAV CBJ SING N N 74 5PL CBJ C18 SING N N 75 5PL C8 C9 SING N N 76 5PL C9 C10 SING N N 77 5PL C9 C12 SING N N 78 5PL C14 C15 SING N N 79 5PL C15 C16 SING N N 80 5PL C15 C17 SING N N 81 5PL C18 C19 SING N N 82 5PL C19 C20 SING N N 83 5PL C20 C21 SING N N 84 5PL C21 C22 SING N N 85 5PL CBM HBM1 SING N N 86 5PL CBM HBM2 SING N N 87 5PL CBN HBN1 SING N N 88 5PL CBN HBN2 SING N N 89 5PL CBI HBI1 SING N N 90 5PL CBI HBI2 SING N N 91 5PL CBO HBO1 SING N N 92 5PL CBO HBO2 SING N N 93 5PL CBP HBP1 SING N N 94 5PL CBP HBP2 SING N N 95 5PL CAA HAA1 SING N N 96 5PL CAA HAA2 SING N N 97 5PL CBR HBR1 SING N N 98 5PL CBR HBR2 SING N N 99 5PL CBS HBS1 SING N N 100 5PL CBS HBS2 SING N N 101 5PL CBT HBT1 SING N N 102 5PL CBT HBT2 SING N N 103 5PL CAL HAL1 SING N N 104 5PL CAL HAL2 SING N N 105 5PL CAO HAO1 SING N N 106 5PL CAO HAO2 SING N N 107 5PL CAS HAS1 SING N N 108 5PL CAS HAS2 SING N N 109 5PL C7 H71C SING N N 110 5PL C7 H72C SING N N 111 5PL C8 H81C SING N N 112 5PL C8 H82C SING N N 113 5PL CBH HBH SING N N 114 5PL CAW HAW1 SING N N 115 5PL CAW HAW2 SING N N 116 5PL CBV HBV1 SING N N 117 5PL CBV HBV2 SING N N 118 5PL CBW HBW1 SING N N 119 5PL CBW HBW2 SING N N 120 5PL CBX HBX1 SING N N 121 5PL CBX HBX2 SING N N 122 5PL CBY HBY1 SING N N 123 5PL CBY HBY2 SING N N 124 5PL CBZ HBZ1 SING N N 125 5PL CBZ HBZ2 SING N N 126 5PL CAE HAE1 SING N N 127 5PL CAE HAE2 SING N N 128 5PL CAF HAF1 SING N N 129 5PL CAF HAF2 SING N N 130 5PL CAG HAG1 SING N N 131 5PL CAG HAG2 SING N N 132 5PL CAK HAK1 SING N N 133 5PL CAK HAK2 SING N N 134 5PL CBK HBK1 SING N N 135 5PL CBK HBK2 SING N N 136 5PL CBQ HBQ1 SING N N 137 5PL CBQ HBQ2 SING N N 138 5PL C13 H131 SING N N 139 5PL C13 H132 SING N N 140 5PL C14 H141 SING N N 141 5PL C14 H142 SING N N 142 5PL OCI HCI SING N N 143 5PL CAN HAN SING N N 144 5PL CAM HAM1 SING N N 145 5PL CAM HAM2 SING N N 146 5PL C1 H1 SING N N 147 5PL C2 H2 SING N N 148 5PL N2 HA SING N N 149 5PL C3 H3 SING N N 150 5PL CAR HAR1 SING N N 151 5PL CAR HAR2 SING N N 152 5PL CAR HAR3 SING N N 153 5PL O3 HB SING N N 154 5PL C4 H4 SING N N 155 5PL O4 HC SING N N 156 5PL C5 H5 SING N N 157 5PL C6 H61C SING N N 158 5PL C6 H62C SING N N 159 5PL O6 H6 SING N N 160 5PL NCB HCB SING N N 161 5PL CAX HAX1 SING N N 162 5PL CAX HAX2 SING N N 163 5PL CAY HAY1 SING N N 164 5PL CAY HAY2 SING N N 165 5PL CAZ HAZ1 SING N N 166 5PL CAZ HAZ2 SING N N 167 5PL CBA HBA1 SING N N 168 5PL CBA HBA2 SING N N 169 5PL CBB HBB1 SING N N 170 5PL CBB HBB2 SING N N 171 5PL CBC HBC1 SING N N 172 5PL CBC HBC2 SING N N 173 5PL CBD HBD1 SING N N 174 5PL CBD HBD2 SING N N 175 5PL CBE HBE1 SING N N 176 5PL CBE HBE2 SING N N 177 5PL CBF HBF1 SING N N 178 5PL CBF HBF2 SING N N 179 5PL CBG HBG1 SING N N 180 5PL CBG HBG2 SING N N 181 5PL CAT HAT1 SING N N 182 5PL CAT HAT2 SING N N 183 5PL CAU HAU1 SING N N 184 5PL CAU HAU2 SING N N 185 5PL CAV HAV1 SING N N 186 5PL CAV HAV2 SING N N 187 5PL CBJ HBJ1 SING N N 188 5PL CBJ HBJ2 SING N N 189 5PL C18 H181 SING N N 190 5PL C18 H182 SING N N 191 5PL C9 H9 SING N N 192 5PL C10 H101 SING N N 193 5PL C10 H102 SING N N 194 5PL C10 H103 SING N N 195 5PL C12 H121 SING N N 196 5PL C12 H122 SING N N 197 5PL C12 H123 SING N N 198 5PL C15 H15 SING N N 199 5PL C16 H161 SING N N 200 5PL C16 H162 SING N N 201 5PL C16 H163 SING N N 202 5PL C17 H171 SING N N 203 5PL C17 H172 SING N N 204 5PL C17 H173 SING N N 205 5PL C19 H191 SING N N 206 5PL C19 H192 SING N N 207 5PL C20 H201 SING N N 208 5PL C20 H202 SING N N 209 5PL C21 H211 SING N N 210 5PL C21 H212 SING N N 211 5PL C22 H221 SING N N 212 5PL C22 H222 SING N N 213 5PL C22 H223 SING N N 214 # 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 5PL SMILES ACDLabs 12.01 "O=C(OCC(OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C(=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C" 5PL SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C" 5PL SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C" 5PL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C" 5PL SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C" 5PL InChI InChI 1.03 ;InChI=1S/C67H129N2O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-68-66(76)60(54-80-67-63(69-57(6)71)65(75)64(74)59(51-70)83-67)84-85(77,78)81-53-58(82-62(73)49-44-39-34-29-24-20-22-27-32-37-42-47-56(4)5)52-79-61(72)48-43-38-33-28-23-19-21-26-31-36-41-46-55(2)3/h55-56,58-60,63-65,67,70,74-75H,7-54H2,1-6H3,(H,68,76)(H,69,71)(H,77,78)/t58-,59-,60-,63-,64-,65-,67+/m1/s1 ; 5PL InChIKey InChI 1.03 LEQHPGOQHCQGAI-TYASGWLASA-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 5PL "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate" 5PL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[3-[[(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-(nonadecylamino)-1-oxidanylidene-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5PL "Create component" 2011-03-31 EBI 5PL "Create component" 2011-05-05 EBI 5PL "Modify descriptor" 2011-06-04 RCSB #