data_7LP # _chem_comp.id 7LP _chem_comp.name "(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H58 N2 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-14 _chem_comp.pdbx_modified_date 2017-09-15 _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 654.832 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LP _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 5TW2 _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 7LP C2 C1 C 0 1 N N N -30.995 -3.935 -36.778 5.429 3.573 -0.515 C2 7LP 1 7LP C1 C2 C 0 1 N N N -31.457 -5.167 -37.583 4.655 2.418 0.124 C1 7LP 2 7LP O1 O1 O 0 1 N N N -33.686 -0.645 -35.543 -3.916 0.696 -0.930 O1 7LP 3 7LP C7 C3 C 0 1 N N N -30.327 -0.325 -32.506 7.912 9.048 1.398 C7 7LP 4 7LP C6 C4 C 0 1 N N N -29.724 -1.641 -32.930 7.600 7.993 0.334 C6 7LP 5 7LP C5 C5 C 0 1 N N N -30.685 -2.201 -33.983 6.826 6.838 0.973 C5 7LP 6 7LP C4 C6 C 0 1 N N N -29.834 -3.223 -34.723 6.515 5.783 -0.090 C4 7LP 7 7LP C3 C7 C 0 1 N N N -30.670 -4.366 -35.336 5.741 4.628 0.549 C3 7LP 8 7LP C20 C8 C 0 1 N N N -31.581 -4.838 -39.088 4.348 1.379 -0.923 C20 7LP 9 7LP O O2 O 0 1 N N N -30.570 -4.841 -39.783 4.713 1.546 -2.068 O 7LP 10 7LP C27 C9 C 0 1 N N S -33.278 -4.391 -40.941 3.371 -0.746 -1.606 C27 7LP 11 7LP C28 C10 C 0 1 N N N -32.751 -5.587 -41.855 4.563 -1.693 -1.750 C28 7LP 12 7LP O4 O3 O 0 1 N N N -33.898 -6.402 -41.870 4.749 -2.413 -0.530 O4 7LP 13 7LP C31 C11 C 0 1 N N S -33.862 -7.550 -42.718 5.844 -3.331 -0.557 C31 7LP 14 7LP O9 O4 O 0 1 N N N -32.696 -8.390 -42.497 7.074 -2.604 -0.581 O9 7LP 15 7LP C30 C12 C 0 1 N N R -32.541 -8.934 -41.148 7.258 -1.730 0.535 C30 7LP 16 7LP C29 C13 C 0 1 N N N -31.367 -9.903 -41.166 8.587 -0.988 0.389 C29 7LP 17 7LP O8 O5 O 0 1 N N N -30.243 -9.143 -41.635 8.533 -0.133 -0.755 O8 7LP 18 7LP C34 C14 C 0 1 N N R -33.814 -9.678 -40.680 7.271 -2.551 1.827 C34 7LP 19 7LP O7 O6 O 0 1 N N N -33.894 -10.962 -41.327 8.374 -3.459 1.805 O7 7LP 20 7LP C33 C15 C 0 1 N N S -35.097 -8.850 -40.966 5.961 -3.338 1.936 C33 7LP 21 7LP O6 O7 O 0 1 N N N -36.269 -9.645 -40.729 5.995 -4.164 3.102 O6 7LP 22 7LP C32 C16 C 0 1 N N R -35.126 -8.343 -42.422 5.800 -4.216 0.691 C32 7LP 23 7LP O5 O8 O 0 1 N N N -36.272 -7.496 -42.623 4.547 -4.900 0.748 O5 7LP 24 7LP C26 C17 C 0 1 N N S -34.346 -3.399 -41.457 2.134 -1.543 -1.186 C26 7LP 25 7LP O3 O9 O 0 1 N N N -33.957 -2.599 -42.573 1.918 -2.610 -2.113 O3 7LP 26 7LP C25 C18 C 0 1 N N R -34.910 -2.532 -40.318 0.912 -0.622 -1.176 C25 7LP 27 7LP O2 O10 O 0 1 N N N -36.106 -1.909 -40.798 1.128 0.445 -0.250 O2 7LP 28 7LP C24 C19 C 0 1 N N N -33.922 -1.477 -39.828 -0.324 -1.419 -0.757 C24 7LP 29 7LP C23 C20 C 0 1 N N N -34.517 -1.125 -38.484 -1.565 -0.530 -0.866 C23 7LP 30 7LP C22 C21 C 0 1 N N N -33.560 -0.139 -37.889 -2.802 -1.328 -0.446 C22 7LP 31 7LP C21 C22 C 0 1 N N N -33.996 0.144 -36.434 -4.024 -0.453 -0.554 C21 7LP 32 7LP N1 N1 N 0 1 N N N -34.630 1.314 -36.197 -5.236 -0.946 -0.233 N1 7LP 33 7LP C19 C23 C 0 1 N N N -35.051 1.703 -34.836 -6.424 -0.095 -0.338 C19 7LP 34 7LP C18 C24 C 0 1 N N N -35.218 3.193 -34.705 -7.661 -0.893 0.081 C18 7LP 35 7LP C17 C25 C 0 1 N N N -36.607 3.501 -35.213 -8.902 -0.004 -0.028 C17 7LP 36 7LP C16 C26 C 0 1 N N N -36.835 4.914 -34.755 -10.139 -0.802 0.391 C16 7LP 37 7LP C15 C27 C 0 1 N N N -37.737 5.567 -35.775 -11.379 0.087 0.282 C15 7LP 38 7LP C14 C28 C 0 1 N N N -38.180 6.861 -35.109 -12.616 -0.711 0.702 C14 7LP 39 7LP C13 C29 C 0 1 Y N N -38.198 7.850 -36.096 -13.838 0.164 0.594 C13 7LP 40 7LP C8 C30 C 0 1 Y N N -37.236 8.858 -36.139 -14.554 0.210 -0.588 C8 7LP 41 7LP C9 C31 C 0 1 Y N N -37.298 9.825 -37.148 -15.675 1.013 -0.687 C9 7LP 42 7LP C10 C32 C 0 1 Y N N -38.295 9.818 -38.111 -16.080 1.770 0.396 C10 7LP 43 7LP C11 C33 C 0 1 Y N N -39.248 8.818 -38.065 -15.365 1.725 1.578 C11 7LP 44 7LP C12 C34 C 0 1 Y N N -39.203 7.836 -37.068 -14.247 0.917 1.679 C12 7LP 45 7LP N2 N2 N 0 1 N N N -32.823 -4.514 -39.535 3.669 0.265 -0.588 N2 7LP 46 7LP H1 H1 H 0 1 N N N -30.096 -3.506 -37.245 6.361 3.197 -0.937 H1 7LP 47 7LP H2 H2 H 0 1 N N N -31.797 -3.182 -36.765 4.827 4.021 -1.305 H2 7LP 48 7LP H3 H3 H 0 1 N N N -32.437 -5.495 -37.206 5.257 1.971 0.915 H3 7LP 49 7LP H4 H4 H 0 1 N N N -30.724 -5.977 -37.452 3.723 2.795 0.546 H4 7LP 50 7LP H5 H5 H 0 1 N N N -29.688 0.143 -31.743 6.980 9.425 1.819 H5 7LP 51 7LP H6 H6 H 0 1 N N N -30.404 0.341 -33.378 8.514 8.601 2.188 H6 7LP 52 7LP H7 H7 H 0 1 N N N -31.329 -0.499 -32.088 8.463 9.871 0.942 H7 7LP 53 7LP H8 H8 H 0 1 N N N -29.650 -2.326 -32.072 6.998 8.441 -0.456 H8 7LP 54 7LP H9 H9 H 0 1 N N N -28.725 -1.486 -33.363 8.532 7.616 -0.088 H9 7LP 55 7LP H10 H10 H 0 1 N N N -31.030 -1.408 -34.663 7.429 6.391 1.764 H10 7LP 56 7LP H11 H11 H 0 1 N N N -31.554 -2.681 -33.509 5.895 7.215 1.395 H11 7LP 57 7LP H12 H12 H 0 1 N N N -29.111 -3.656 -34.016 5.913 6.231 -0.881 H12 7LP 58 7LP H13 H13 H 0 1 N N N -29.293 -2.710 -35.532 7.446 5.406 -0.512 H13 7LP 59 7LP H14 H14 H 0 1 N N N -31.598 -4.510 -34.763 4.809 5.005 0.970 H14 7LP 60 7LP H15 H15 H 0 1 N N N -30.092 -5.302 -35.339 6.343 4.181 1.339 H15 7LP 61 7LP H16 H16 H 0 1 N N N -32.443 -3.732 -41.220 3.180 -0.255 -2.560 H16 7LP 62 7LP H17 H17 H 0 1 N N N -31.891 -6.100 -41.401 4.374 -2.395 -2.561 H17 7LP 63 7LP H18 H18 H 0 1 N N N -32.481 -5.242 -42.864 5.461 -1.115 -1.971 H18 7LP 64 7LP H19 H19 H 0 1 N N N -33.888 -7.234 -43.771 5.773 -3.955 -1.448 H19 7LP 65 7LP H20 H20 H 0 1 N N N -32.325 -8.121 -40.439 6.441 -1.010 0.570 H20 7LP 66 7LP H21 H21 H 0 1 N N N -31.573 -10.743 -41.846 8.769 -0.389 1.281 H21 7LP 67 7LP H22 H22 H 0 1 N N N -31.173 -10.290 -40.155 9.395 -1.710 0.265 H22 7LP 68 7LP H23 H23 H 0 1 N N N -29.474 -9.701 -41.667 9.344 0.370 -0.910 H23 7LP 69 7LP H24 H24 H 0 1 N N N -33.741 -9.823 -39.592 7.366 -1.883 2.682 H24 7LP 70 7LP H25 H25 H 0 1 N N N -34.677 -11.415 -41.037 8.444 -4.013 2.595 H25 7LP 71 7LP H26 H26 H 0 1 N N N -35.099 -7.978 -40.296 5.123 -2.644 2.005 H26 7LP 72 7LP H27 H27 H 0 1 N N N -36.261 -9.963 -39.834 5.195 -4.691 3.234 H27 7LP 73 7LP H28 H28 H 0 1 N N N -35.172 -9.210 -43.098 6.612 -4.943 0.651 H28 7LP 74 7LP H29 H29 H 0 1 N N N -37.065 -7.986 -42.439 4.376 -5.472 -0.013 H29 7LP 75 7LP H30 H30 H 0 1 N N N -35.186 -4.024 -41.794 2.288 -1.954 -0.189 H30 7LP 76 7LP H31 H31 H 0 1 N N N -34.674 -2.025 -42.817 1.849 -2.323 -3.034 H31 7LP 77 7LP H32 H32 H 0 1 N N N -35.154 -3.194 -39.474 0.759 -0.211 -2.174 H32 7LP 78 7LP H33 H33 H 0 1 N N N -36.477 -1.365 -40.113 1.273 0.153 0.660 H33 7LP 79 7LP H34 H34 H 0 1 N N N -32.908 -1.891 -39.725 -0.438 -2.284 -1.410 H34 7LP 80 7LP H35 H35 H 0 1 N N N -33.896 -0.606 -40.499 -0.208 -1.755 0.274 H35 7LP 81 7LP H36 H36 H 0 1 N N N -35.512 -0.673 -38.607 -1.451 0.335 -0.213 H36 7LP 82 7LP H37 H37 H 0 1 N N N -34.596 -2.020 -37.849 -1.682 -0.194 -1.896 H37 7LP 83 7LP H38 H38 H 0 1 N N N -32.542 -0.557 -37.898 -2.915 -2.193 -1.100 H38 7LP 84 7LP H39 H39 H 0 1 N N N -33.578 0.794 -38.471 -2.685 -1.664 0.584 H39 7LP 85 7LP H40 H40 H 0 1 N N N -34.818 1.931 -36.961 -5.322 -1.865 0.067 H40 7LP 86 7LP H41 H41 H 0 1 N N N -36.011 1.216 -34.608 -6.311 0.770 0.315 H41 7LP 87 7LP H42 H42 H 0 1 N N N -34.289 1.366 -34.118 -6.541 0.240 -1.368 H42 7LP 88 7LP H43 H43 H 0 1 N N N -34.464 3.717 -35.311 -7.775 -1.758 -0.572 H43 7LP 89 7LP H44 H44 H 0 1 N N N -35.119 3.498 -33.653 -7.544 -1.229 1.112 H44 7LP 90 7LP H45 H45 H 0 1 N N N -37.349 2.819 -34.772 -8.788 0.861 0.625 H45 7LP 91 7LP H46 H46 H 0 1 N N N -36.651 3.430 -36.310 -9.019 0.332 -1.058 H46 7LP 92 7LP H47 H47 H 0 1 N N N -35.877 5.452 -34.698 -10.252 -1.667 -0.262 H47 7LP 93 7LP H48 H48 H 0 1 N N N -37.317 4.918 -33.766 -10.022 -1.138 1.422 H48 7LP 94 7LP H49 H49 H 0 1 N N N -38.603 4.926 -35.997 -11.266 0.952 0.936 H49 7LP 95 7LP H50 H50 H 0 1 N N N -37.187 5.775 -36.705 -11.496 0.423 -0.748 H50 7LP 96 7LP H51 H51 H 0 1 N N N -37.473 7.136 -34.313 -12.730 -1.576 0.048 H51 7LP 97 7LP H52 H52 H 0 1 N N N -39.185 6.739 -34.680 -12.499 -1.046 1.732 H52 7LP 98 7LP H53 H53 H 0 1 N N N -36.450 8.892 -35.400 -14.237 -0.382 -1.434 H53 7LP 99 7LP H54 H54 H 0 1 N N N -36.547 10.600 -37.178 -16.233 1.049 -1.611 H54 7LP 100 7LP H55 H55 H 0 1 N N N -38.326 10.576 -38.879 -16.953 2.401 0.317 H55 7LP 101 7LP H56 H56 H 0 1 N N N -40.034 8.794 -38.805 -15.682 2.316 2.424 H56 7LP 102 7LP H57 H57 H 0 1 N N N -39.953 7.059 -37.050 -13.689 0.882 2.602 H57 7LP 103 7LP H58 H58 H 0 1 N N N -33.512 -4.338 -38.832 3.377 0.131 0.328 H58 7LP 104 # 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 7LP C31 O9 SING N N 1 7LP C31 C32 SING N N 2 7LP C31 O4 SING N N 3 7LP O5 C32 SING N N 4 7LP O3 C26 SING N N 5 7LP O9 C30 SING N N 6 7LP C32 C33 SING N N 7 7LP O4 C28 SING N N 8 7LP C28 C27 SING N N 9 7LP O8 C29 SING N N 10 7LP C26 C27 SING N N 11 7LP C26 C25 SING N N 12 7LP O7 C34 SING N N 13 7LP C29 C30 SING N N 14 7LP C30 C34 SING N N 15 7LP C33 O6 SING N N 16 7LP C33 C34 SING N N 17 7LP C27 N2 SING N N 18 7LP O2 C25 SING N N 19 7LP C25 C24 SING N N 20 7LP C24 C23 SING N N 21 7LP O C20 DOUB N N 22 7LP N2 C20 SING N N 23 7LP C20 C1 SING N N 24 7LP C23 C22 SING N N 25 7LP C10 C11 DOUB Y N 26 7LP C10 C9 SING Y N 27 7LP C11 C12 SING Y N 28 7LP C22 C21 SING N N 29 7LP C1 C2 SING N N 30 7LP C9 C8 DOUB Y N 31 7LP C12 C13 DOUB Y N 32 7LP C2 C3 SING N N 33 7LP C21 N1 SING N N 34 7LP C21 O1 DOUB N N 35 7LP N1 C19 SING N N 36 7LP C8 C13 SING Y N 37 7LP C13 C14 SING N N 38 7LP C15 C14 SING N N 39 7LP C15 C16 SING N N 40 7LP C3 C4 SING N N 41 7LP C17 C16 SING N N 42 7LP C17 C18 SING N N 43 7LP C19 C18 SING N N 44 7LP C4 C5 SING N N 45 7LP C5 C6 SING N N 46 7LP C6 C7 SING N N 47 7LP C2 H1 SING N N 48 7LP C2 H2 SING N N 49 7LP C1 H3 SING N N 50 7LP C1 H4 SING N N 51 7LP C7 H5 SING N N 52 7LP C7 H6 SING N N 53 7LP C7 H7 SING N N 54 7LP C6 H8 SING N N 55 7LP C6 H9 SING N N 56 7LP C5 H10 SING N N 57 7LP C5 H11 SING N N 58 7LP C4 H12 SING N N 59 7LP C4 H13 SING N N 60 7LP C3 H14 SING N N 61 7LP C3 H15 SING N N 62 7LP C27 H16 SING N N 63 7LP C28 H17 SING N N 64 7LP C28 H18 SING N N 65 7LP C31 H19 SING N N 66 7LP C30 H20 SING N N 67 7LP C29 H21 SING N N 68 7LP C29 H22 SING N N 69 7LP O8 H23 SING N N 70 7LP C34 H24 SING N N 71 7LP O7 H25 SING N N 72 7LP C33 H26 SING N N 73 7LP O6 H27 SING N N 74 7LP C32 H28 SING N N 75 7LP O5 H29 SING N N 76 7LP C26 H30 SING N N 77 7LP O3 H31 SING N N 78 7LP C25 H32 SING N N 79 7LP O2 H33 SING N N 80 7LP C24 H34 SING N N 81 7LP C24 H35 SING N N 82 7LP C23 H36 SING N N 83 7LP C23 H37 SING N N 84 7LP C22 H38 SING N N 85 7LP C22 H39 SING N N 86 7LP N1 H40 SING N N 87 7LP C19 H41 SING N N 88 7LP C19 H42 SING N N 89 7LP C18 H43 SING N N 90 7LP C18 H44 SING N N 91 7LP C17 H45 SING N N 92 7LP C17 H46 SING N N 93 7LP C16 H47 SING N N 94 7LP C16 H48 SING N N 95 7LP C15 H49 SING N N 96 7LP C15 H50 SING N N 97 7LP C14 H51 SING N N 98 7LP C14 H52 SING N N 99 7LP C8 H53 SING N N 100 7LP C9 H54 SING N N 101 7LP C10 H55 SING N N 102 7LP C11 H56 SING N N 103 7LP C12 H57 SING N N 104 7LP N2 H58 SING N N 105 # 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 7LP SMILES ACDLabs 12.01 "C(CCCCC)CC(=O)NC(COC1OC(C(O)C(O)C1O)CO)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O" 7LP InChI InChI 1.03 ;InChI=1S/C34H58N2O10/c1-2-3-4-5-12-19-29(40)36-25(23-45-34-33(44)32(43)31(42)27(22-37)46-34)30(41)26(38)18-14-20-28(39)35-21-13-7-6-9-15-24-16-10-8-11-17-24/h8,10-11,16-17,25-27,30-34,37-38,41-44H,2-7,9,12-15,18-23H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,30-,31-,32-,33+,34-/m0/s1 ; 7LP InChIKey InChI 1.03 GAPCJLRKOKSZTA-RMRXMYJTSA-N 7LP SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2" 7LP SMILES CACTVS 3.385 "CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2" 7LP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O" 7LP SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)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 7LP "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)" 7LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R},6~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-(octanoylamino)-5,6-bis(oxidanyl)-~{N}-(6-phenylhexyl)octanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LP "Create component" 2016-11-14 RCSB 7LP "Initial release" 2017-09-20 RCSB #