data_LTC # _chem_comp.id LTC _chem_comp.name "(2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H70 N2 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lipoteichoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 774.979 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTC _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 3A7B _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 LTC C1 C1 C 0 1 N N R -2.643 -31.965 44.045 2.411 -3.184 -2.464 C1 LTC 1 LTC O1 O1 O 0 1 N N N -2.546 -32.293 42.653 3.370 -3.879 -1.665 O1 LTC 2 LTC C2 C2 C 0 1 N N R -3.916 -32.605 44.616 2.985 -1.828 -2.883 C2 LTC 3 LTC O2 O2 O 0 1 N N N -6.308 -32.780 44.304 3.963 0.206 -2.011 O2 LTC 4 LTC C3 C3 C 0 1 N N S -5.140 -32.052 43.892 3.358 -1.031 -1.629 C3 LTC 5 LTC O3 O3 O 0 1 N N N -5.996 -31.426 41.714 4.648 -1.146 0.414 O3 LTC 6 LTC C4 C4 C 0 1 N N R -4.963 -32.155 42.374 4.348 -1.849 -0.794 C4 LTC 7 LTC O4 O4 O 0 1 N N N -4.010 -32.304 46.008 2.007 -1.106 -3.634 O4 LTC 8 LTC C5 C5 C 0 1 N N S -3.591 -31.613 41.943 3.721 -3.204 -0.456 C5 LTC 9 LTC O5 O5 O 0 1 N N N -0.251 -31.801 44.273 1.450 -5.227 -3.326 O5 LTC 10 LTC C7 C7 C 0 1 N N N -1.409 -32.456 44.799 2.091 -4.010 -3.712 C7 LTC 11 LTC O9 O9 O 0 1 N N N -3.561 -25.564 41.569 -1.753 -4.084 2.336 O9 LTC 12 LTC O10 O10 O 0 1 N N N -3.013 -27.232 40.183 -0.250 -3.227 0.960 O10 LTC 13 LTC C11 C11 C 0 1 N N N 2.667 -18.199 28.811 -12.375 5.816 -2.495 C11 LTC 14 LTC O11 O11 O 0 1 N N N -3.474 -30.224 42.272 2.549 -3.002 0.336 O11 LTC 15 LTC C12 C12 C 0 1 N N N 2.604 -19.724 28.897 -12.642 4.368 -2.079 C12 LTC 16 LTC O12 O12 O 0 1 N N N -1.026 -26.686 41.776 1.847 -1.738 2.265 O12 LTC 17 LTC C13 C13 C 0 1 N N N 1.660 -20.172 30.016 -11.417 3.811 -1.352 C13 LTC 18 LTC O13 O13 O 0 1 N N N 0.703 -27.701 42.783 2.391 -1.054 4.295 O13 LTC 19 LTC C14 C14 C 0 1 N N N 2.166 -19.747 31.396 -11.685 2.363 -0.937 C14 LTC 20 LTC C15 C15 C 0 1 N N N 1.165 -20.166 32.475 -10.459 1.806 -0.210 C15 LTC 21 LTC C16 C16 C 0 1 N N N 1.669 -19.863 33.888 -10.727 0.358 0.206 C16 LTC 22 LTC C17 C17 C 0 1 N N N 0.628 -20.311 34.919 -9.502 -0.199 0.932 C17 LTC 23 LTC C18 C18 C 0 1 N N N 1.163 -20.223 36.348 -9.766 -1.625 1.342 C18 LTC 24 LTC C19 C19 C 0 1 N N N 0.163 -20.816 37.347 -8.920 -2.569 1.009 C19 LTC 25 LTC C20 C20 C 0 1 N N N -0.377 -22.154 36.836 -7.609 -2.212 0.358 C20 LTC 26 LTC C21 C21 C 0 1 N N N -1.200 -22.904 37.887 -6.461 -2.857 1.137 C21 LTC 27 LTC C22 C22 C 0 1 N N N -1.772 -24.187 37.281 -5.129 -2.494 0.476 C22 LTC 28 LTC C23 C23 C 0 1 N N N -2.045 -25.259 38.340 -3.981 -3.138 1.254 C23 LTC 29 LTC C24 C24 C 0 1 N N N -3.179 -24.889 39.295 -2.650 -2.775 0.593 C24 LTC 30 LTC C25 C25 C 0 1 N N N -3.254 -25.913 40.434 -1.518 -3.410 1.360 C25 LTC 31 LTC C26 C26 C 0 1 N N S -3.067 -27.977 41.410 0.788 -3.869 1.747 C26 LTC 32 LTC C27 C27 C 0 1 N N N -3.406 -29.425 41.081 1.975 -4.209 0.843 C27 LTC 33 LTC C28 C28 C 0 1 N N N -1.694 -27.921 42.067 1.247 -2.920 2.856 C28 LTC 34 LTC C29 C29 C 0 1 N N N 0.295 -26.751 42.147 2.362 -0.829 3.108 C29 LTC 35 LTC C30 C30 C 0 1 N N N 1.243 -25.620 41.748 2.903 0.472 2.575 C30 LTC 36 LTC C31 C31 C 0 1 N N N 1.684 -25.869 40.302 3.298 1.377 3.743 C31 LTC 37 LTC C32 C32 C 0 1 N N N 2.442 -24.705 39.670 3.733 2.743 3.206 C32 LTC 38 LTC C33 C33 C 0 1 N N N 2.627 -25.009 38.179 4.013 3.685 4.378 C33 LTC 39 LTC C34 C34 C 0 1 N N N 3.280 -23.864 37.404 4.448 5.051 3.841 C34 LTC 40 LTC C35 C35 C 0 1 N N N 3.344 -24.206 35.914 4.729 5.994 5.013 C35 LTC 41 LTC C41 C41 C 0 1 N N R -8.506 -30.015 45.108 1.735 2.666 -0.525 C41 LTC 42 LTC O41 O41 O 0 1 N N N -7.376 -30.897 45.186 2.209 1.589 -1.336 O41 LTC 43 LTC C42 C42 C 0 1 N N R -9.777 -30.776 45.509 2.474 3.953 -0.904 C42 LTC 44 LTC N42 N42 N 0 1 N N N -9.642 -31.251 46.890 2.184 4.290 -2.304 N42 LTC 45 LTC O42 O42 O 0 1 N N N -11.081 -32.749 45.029 4.683 4.908 -1.152 O42 LTC 46 LTC C43 C43 C 0 1 N N S -9.979 -31.961 44.567 3.980 3.737 -0.731 C43 LTC 47 LTC C44 C44 C 0 1 N N R -8.715 -32.820 44.543 4.416 2.543 -1.586 C44 LTC 48 LTC N44 N44 N 0 1 N N N -8.856 -33.887 43.539 5.841 2.280 -1.371 N44 LTC 49 LTC C45 C45 C 0 1 N N S -7.485 -31.964 44.233 3.602 1.311 -1.180 C45 LTC 50 LTC C47 C47 C 0 1 N N N -8.297 -28.837 46.061 0.234 2.854 -0.752 C47 LTC 51 LTC C48 C48 C 0 1 N N N -9.171 -35.131 43.873 6.563 1.658 -2.324 C48 LTC 52 LTC O48 O48 O 0 1 N N N -9.295 -36.049 43.050 6.032 1.315 -3.359 O48 LTC 53 LTC C49 C49 C 0 1 N N N -9.385 -35.382 45.361 8.029 1.388 -2.103 C49 LTC 54 LTC H1 H1 H 0 1 N N N -2.695 -30.873 44.164 1.499 -3.030 -1.887 H1 LTC 55 LTC H2 H2 H 0 1 N N N -3.873 -33.695 44.474 3.874 -1.982 -3.495 H2 LTC 56 LTC H3 H3 H 0 1 N N N -5.259 -30.990 44.153 2.461 -0.832 -1.043 H3 LTC 57 LTC HO3 HO3 H 0 1 N N N -5.881 -31.494 40.773 5.270 -1.607 0.993 HO3 LTC 58 LTC H4 H4 H 0 1 N N N -5.023 -33.216 42.091 5.265 -2.002 -1.363 H4 LTC 59 LTC HO4 HO4 H 0 1 N N N -4.797 -32.698 46.365 1.720 -1.555 -4.441 HO4 LTC 60 LTC H5 H5 H 0 1 N N N -3.502 -31.768 40.858 4.438 -3.806 0.102 H5 LTC 61 LTC HO5 HO5 H 0 1 N N N 0.522 -32.101 44.737 1.218 -5.802 -4.068 HO5 LTC 62 LTC H7 H7 H 0 1 N N N -1.512 -32.222 45.869 1.429 -3.441 -4.364 H7 LTC 63 LTC H7A H7A H 0 1 N N N -1.307 -33.544 44.673 3.015 -4.239 -4.243 H7A LTC 64 LTC H11 H11 H 0 1 N N N 3.351 -17.905 28.001 -11.512 5.849 -3.160 H11 LTC 65 LTC H11A H11A H 0 0 N N N 1.662 -17.802 28.605 -13.248 6.213 -3.013 H11A LTC 66 LTC H11B H11B H 0 0 N N N 3.033 -17.793 29.765 -12.173 6.417 -1.608 H11B LTC 67 LTC H12 H12 H 0 1 N N N 2.237 -20.121 27.939 -13.505 4.335 -1.414 H12 LTC 68 LTC H12A H12A H 0 0 N N N 3.612 -20.112 29.103 -12.844 3.767 -2.966 H12A LTC 69 LTC H13 H13 H 0 1 N N N 0.673 -19.716 29.847 -10.554 3.844 -2.018 H13 LTC 70 LTC H13A H13A H 0 0 N N N 1.582 -21.269 29.992 -11.215 4.412 -0.466 H13A LTC 71 LTC H14 H14 H 0 1 N N N 3.134 -20.230 31.592 -12.548 2.330 -0.272 H14 LTC 72 LTC H14A H14A H 0 0 N N N 2.286 -18.654 31.418 -11.886 1.762 -1.824 H14A LTC 73 LTC H15 H15 H 0 1 N N N 0.227 -19.615 32.313 -9.596 1.839 -0.875 H15 LTC 74 LTC H15A H15A H 0 0 N N N 0.994 -21.249 32.390 -10.258 2.407 0.676 H15A LTC 75 LTC H16 H16 H 0 1 N N N 2.611 -20.404 34.063 -11.590 0.325 0.871 H16 LTC 76 LTC H16A H16A H 0 0 N N N 1.840 -18.781 33.990 -10.928 -0.243 -0.681 H16A LTC 77 LTC H17 H17 H 0 1 N N N -0.254 -19.660 34.833 -8.639 -0.166 0.267 H17 LTC 78 LTC H17A H17A H 0 0 N N N 0.353 -21.355 34.710 -9.300 0.402 1.819 H17A LTC 79 LTC H18 H18 H 0 1 N N N 2.119 -19.799 36.618 -10.651 -1.869 1.909 H18 LTC 80 LTC H19 H19 H 0 1 N N N -0.121 -20.354 38.281 -9.163 -3.604 1.202 H19 LTC 81 LTC H20 H20 H 0 1 N N N -1.022 -21.958 35.966 -7.602 -2.577 -0.669 H20 LTC 82 LTC H20A H20A H 0 0 N N N 0.477 -22.785 36.549 -7.486 -1.129 0.359 H20A LTC 83 LTC H21 H21 H 0 1 N N N -0.555 -23.160 38.740 -6.468 -2.491 2.164 H21 LTC 84 LTC H21A H21A H 0 0 N N N -2.026 -22.263 38.229 -6.584 -3.940 1.135 H21A LTC 85 LTC H22 H22 H 0 1 N N N -2.719 -23.944 36.777 -5.122 -2.859 -0.551 H22 LTC 86 LTC H22A H22A H 0 0 N N N -1.045 -24.587 36.558 -5.006 -1.411 0.477 H22A LTC 87 LTC H23 H23 H 0 1 N N N -2.320 -26.190 37.824 -3.988 -2.773 2.281 H23 LTC 88 LTC H23A H23A H 0 0 N N N -1.129 -25.399 38.932 -4.104 -4.221 1.253 H23A LTC 89 LTC H24 H24 H 0 1 N N N -2.991 -23.890 39.715 -2.642 -3.141 -0.434 H24 LTC 90 LTC H24A H24A H 0 0 N N N -4.132 -24.885 38.745 -2.527 -1.692 0.595 H24A LTC 91 LTC H26 H26 H 0 1 N N N -3.826 -27.558 42.087 0.395 -4.784 2.190 H26 LTC 92 LTC H27 H27 H 0 1 N N N -2.626 -29.833 40.422 1.635 -4.826 0.012 H27 LTC 93 LTC H27A H27A H 0 0 N N N -4.382 -29.457 40.574 2.725 -4.753 1.418 H27A LTC 94 LTC H28 H28 H 0 1 N N N -1.084 -28.753 41.687 1.981 -3.425 3.485 H28 LTC 95 LTC H28A H28A H 0 0 N N N -1.817 -28.010 43.156 0.389 -2.628 3.462 H28A LTC 96 LTC H30 H30 H 0 1 N N N 0.727 -24.651 41.824 3.779 0.275 1.956 H30 LTC 97 LTC H30A H30A H 0 0 N N N 2.119 -25.610 42.413 2.138 0.965 1.975 H30A LTC 98 LTC H31 H31 H 0 1 N N N 2.346 -26.747 40.297 2.444 1.504 4.409 H31 LTC 99 LTC H31A H31A H 0 0 N N N 0.782 -26.052 39.700 4.123 0.923 4.292 H31A LTC 100 LTC H32 H32 H 0 1 N N N 1.870 -23.774 39.794 4.636 2.627 2.608 H32 LTC 101 LTC H32A H32A H 0 0 N N N 3.423 -24.590 40.154 2.938 3.159 2.587 H32A LTC 102 LTC H33 H33 H 0 1 N N N 3.270 -25.897 38.086 3.109 3.801 4.976 H33 LTC 103 LTC H33A H33A H 0 0 N N N 1.636 -25.199 37.741 4.808 3.269 4.997 H33A LTC 104 LTC H34 H34 H 0 1 N N N 2.686 -22.948 37.541 5.352 4.935 3.243 H34 LTC 105 LTC H34A H34A H 0 0 N N N 4.300 -23.704 37.784 3.654 5.467 3.222 H34A LTC 106 LTC H35 H35 H 0 1 N N N 3.815 -23.376 35.367 5.039 6.966 4.631 H35 LTC 107 LTC H35A H35A H 0 0 N N N 3.937 -25.121 35.773 3.825 6.109 5.611 H35A LTC 108 LTC H35B H35B H 0 0 N N N 2.325 -24.366 35.531 5.523 5.577 5.632 H35B LTC 109 LTC H41 H41 H 0 1 N N N -8.611 -29.642 44.078 1.918 2.438 0.525 H41 LTC 110 LTC H42 H42 H 0 1 N N N -10.648 -30.108 45.439 2.145 4.766 -0.257 H42 LTC 111 LTC HN42 HN42 H 0 0 N N N -10.469 -31.747 47.155 1.195 4.432 -2.444 HN42 LTC 112 LTC HN4A HN4A H 0 0 N N N -8.852 -31.860 46.957 2.711 5.099 -2.597 HN4A LTC 113 LTC HO42 HO42 H 0 0 N N N -11.210 -33.487 44.445 4.451 5.705 -0.657 HO42 LTC 114 LTC H43 H43 H 0 1 N N N -10.187 -31.591 43.552 4.202 3.536 0.317 H43 LTC 115 LTC H44 H44 H 0 1 N N N -8.579 -33.273 45.536 4.241 2.765 -2.638 H44 LTC 116 LTC HN44 HN44 H 0 0 N N N -8.710 -33.667 42.575 6.265 2.555 -0.543 HN44 LTC 117 LTC H45 H45 H 0 1 N N N -7.587 -31.540 43.223 3.809 1.065 -0.139 H45 LTC 118 LTC H47 H47 H 0 1 N N N -9.162 -28.160 46.003 -0.292 1.938 -0.483 H47 LTC 119 LTC H47A H47A H 0 0 N N N -8.194 -29.212 47.090 -0.127 3.676 -0.133 H47A LTC 120 LTC H47B H47B H 0 0 N N N -7.385 -28.292 45.776 0.051 3.083 -1.802 H47B LTC 121 LTC H49 H49 H 0 1 N N N -9.644 -36.439 45.522 8.152 0.413 -1.630 H49 LTC 122 LTC H49A H49A H 0 0 N N N -8.462 -35.144 45.909 8.548 1.395 -3.061 H49A LTC 123 LTC H49B H49B H 0 0 N N N -10.203 -34.744 45.726 8.447 2.160 -1.457 H49B LTC 124 # # 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 LTC C1 O1 SING N N 1 LTC C1 C2 SING N N 2 LTC C1 C7 SING N N 3 LTC O1 C5 SING N N 4 LTC C2 C3 SING N N 5 LTC C2 O4 SING N N 6 LTC O2 C3 SING N N 7 LTC O2 C45 SING N N 8 LTC C3 C4 SING N N 9 LTC O3 C4 SING N N 10 LTC C4 C5 SING N N 11 LTC C5 O11 SING N N 12 LTC O5 C7 SING N N 13 LTC O9 C25 DOUB N N 14 LTC O10 C25 SING N N 15 LTC O10 C26 SING N N 16 LTC C11 C12 SING N N 17 LTC O11 C27 SING N N 18 LTC C12 C13 SING N N 19 LTC O12 C28 SING N N 20 LTC O12 C29 SING N N 21 LTC C13 C14 SING N N 22 LTC O13 C29 DOUB N N 23 LTC C14 C15 SING N N 24 LTC C15 C16 SING N N 25 LTC C16 C17 SING N N 26 LTC C17 C18 SING N N 27 LTC C18 C19 DOUB N N 28 LTC C19 C20 SING N N 29 LTC C20 C21 SING N N 30 LTC C21 C22 SING N N 31 LTC C22 C23 SING N N 32 LTC C23 C24 SING N N 33 LTC C24 C25 SING N N 34 LTC C26 C27 SING N N 35 LTC C26 C28 SING N N 36 LTC C29 C30 SING N N 37 LTC C30 C31 SING N N 38 LTC C31 C32 SING N N 39 LTC C32 C33 SING N N 40 LTC C33 C34 SING N N 41 LTC C34 C35 SING N N 42 LTC C41 O41 SING N N 43 LTC C41 C42 SING N N 44 LTC C41 C47 SING N N 45 LTC O41 C45 SING N N 46 LTC C42 N42 SING N N 47 LTC C42 C43 SING N N 48 LTC O42 C43 SING N N 49 LTC C43 C44 SING N N 50 LTC C44 N44 SING N N 51 LTC C44 C45 SING N N 52 LTC N44 C48 SING N Z 53 LTC C48 O48 DOUB N N 54 LTC C48 C49 SING N N 55 LTC C1 H1 SING N N 56 LTC C2 H2 SING N N 57 LTC C3 H3 SING N N 58 LTC O3 HO3 SING N N 59 LTC C4 H4 SING N N 60 LTC O4 HO4 SING N N 61 LTC C5 H5 SING N N 62 LTC O5 HO5 SING N N 63 LTC C7 H7 SING N N 64 LTC C7 H7A SING N N 65 LTC C11 H11 SING N N 66 LTC C11 H11A SING N N 67 LTC C11 H11B SING N N 68 LTC C12 H12 SING N N 69 LTC C12 H12A SING N N 70 LTC C13 H13 SING N N 71 LTC C13 H13A SING N N 72 LTC C14 H14 SING N N 73 LTC C14 H14A SING N N 74 LTC C15 H15 SING N N 75 LTC C15 H15A SING N N 76 LTC C16 H16 SING N N 77 LTC C16 H16A SING N N 78 LTC C17 H17 SING N N 79 LTC C17 H17A SING N N 80 LTC C18 H18 SING N N 81 LTC C19 H19 SING N N 82 LTC C20 H20 SING N N 83 LTC C20 H20A SING N N 84 LTC C21 H21 SING N N 85 LTC C21 H21A SING N N 86 LTC C22 H22 SING N N 87 LTC C22 H22A SING N N 88 LTC C23 H23 SING N N 89 LTC C23 H23A SING N N 90 LTC C24 H24 SING N N 91 LTC C24 H24A SING N N 92 LTC C26 H26 SING N N 93 LTC C27 H27 SING N N 94 LTC C27 H27A SING N N 95 LTC C28 H28 SING N N 96 LTC C28 H28A SING N N 97 LTC C30 H30 SING N N 98 LTC C30 H30A SING N N 99 LTC C31 H31 SING N N 100 LTC C31 H31A SING N N 101 LTC C32 H32 SING N N 102 LTC C32 H32A SING N N 103 LTC C33 H33 SING N N 104 LTC C33 H33A SING N N 105 LTC C34 H34 SING N N 106 LTC C34 H34A SING N N 107 LTC C35 H35 SING N N 108 LTC C35 H35A SING N N 109 LTC C35 H35B SING N N 110 LTC C41 H41 SING N N 111 LTC C42 H42 SING N N 112 LTC N42 HN42 SING N N 113 LTC N42 HN4A SING N N 114 LTC O42 HO42 SING N N 115 LTC C43 H43 SING N N 116 LTC C44 H44 SING N N 117 LTC N44 HN44 SING N N 118 LTC C45 H45 SING N N 119 LTC C47 H47 SING N N 120 LTC C47 H47A SING N N 121 LTC C47 H47B SING N N 122 LTC C49 H49 SING N N 123 LTC C49 H49A SING N N 124 LTC C49 H49B 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 LTC SMILES ACDLabs 11.02 "O=C(NC2C(O)C(N)C(OC2OC1C(O)C(OC(OCC(OC(=O)CCCCC\C=C/CCCCCCC)COC(=O)CCCCCC)C1O)CO)C)C" LTC SMILES_CANONICAL CACTVS 3.352 "CCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)COC(=O)CCCCCC" LTC SMILES CACTVS 3.352 "CCCCCCCC=CCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](C)[CH](N)[CH](O)[CH]2NC(C)=O)[CH]1O)COC(=O)CCCCCC" LTC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCC=CCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC" LTC SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCC=CCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC" LTC InChI InChI 1.03 "InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)/b15-14-/t26-,28-,29-,32+,33-,34-,35+,36-,37+,38+,39+/m1/s1" LTC InChIKey InChI 1.03 PANDRCFROUDETH-PVQRVOPISA-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 LTC "SYSTEMATIC NAME" ACDLabs 11.02 "(2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate" LTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-1-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-acetamido-5-azanyl-4-hydroxy-6-methyl-oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-heptanoyloxy-propan-2-yl] pentadec-7-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTC "Create component" 2009-09-29 PDBJ LTC "Modify descriptor" 2011-06-04 RCSB LTC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LTC _pdbx_chem_comp_synonyms.name "Lipoteichoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##