data_NNM # _chem_comp.id NNM _chem_comp.name "(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H69 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2019-07-05 _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 644.947 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNM _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 6P2R _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 NNM C3 C1 C 0 1 N N R 100.666 118.300 122.627 11.968 0.194 0.233 C3 NNM 1 NNM C2 C2 C 0 1 N N N 99.443 118.511 121.743 13.153 -0.168 -0.664 C2 NNM 2 NNM C5 C3 C 0 1 N N N 100.668 116.857 123.185 10.825 0.738 -0.627 C5 NNM 3 NNM C6 C4 C 0 1 N N N 100.582 115.824 122.027 9.688 1.215 0.279 C6 NNM 4 NNM C9 C5 C 0 1 N N N 101.079 113.640 120.078 7.348 3.490 0.656 C9 NNM 5 NNM C8 C6 C 0 1 N N N 102.080 113.982 121.188 7.425 2.229 0.311 C8 NNM 6 NNM C7 C7 C 0 1 N N N 101.858 114.963 122.056 8.545 1.758 -0.581 C7 NNM 7 NNM C31 C8 C 0 1 N N N 117.309 106.955 126.336 -12.251 0.087 0.215 C31 NNM 8 NNM C12 C9 C 0 1 N N N 104.489 110.979 121.416 4.246 0.095 0.257 C12 NNM 9 NNM C14 C10 C 0 1 N N N 102.997 109.220 122.434 3.221 -1.039 -1.646 C14 NNM 10 NNM C16 C11 C 0 1 N N N 106.647 108.625 121.620 0.931 0.459 0.170 C16 NNM 11 NNM C17 C12 C 0 1 N N N 107.677 109.683 121.157 -0.238 1.445 0.133 C17 NNM 12 NNM C18 C13 C 0 1 N N N 108.772 110.095 121.825 -1.302 1.000 1.103 C18 NNM 13 NNM C19 C14 C 0 1 N N N 109.689 111.170 121.158 -1.331 1.495 2.316 C19 NNM 14 NNM C20 C15 C 0 1 N N N 109.182 109.557 123.247 -2.332 -0.014 0.678 C20 NNM 15 NNM C22 C16 C 0 1 N N N 110.101 107.556 124.468 -4.532 -0.333 -0.464 C22 NNM 16 NNM C23 C17 C 0 1 N N N 111.192 107.697 125.265 -5.667 0.368 -1.164 C23 NNM 17 NNM C28 C18 C 0 1 N N N 115.991 107.961 124.349 -10.009 -0.577 1.040 C28 NNM 18 NNM C29 C19 C 0 1 N N N 116.115 108.012 122.814 -9.967 -1.236 2.171 C29 NNM 19 NNM C30 C20 C 0 1 N N N 117.291 108.045 125.214 -11.083 -0.884 0.028 C30 NNM 20 NNM C11 C21 C 0 1 N N N 103.238 111.718 120.859 5.293 1.091 -0.245 C11 NNM 21 NNM "O1'" O1 O 0 1 N N N 96.864 121.268 125.233 17.547 -0.229 0.784 "O1'" NNM 22 NNM P P1 P 0 1 N N N 96.771 120.930 123.594 16.866 -1.423 -0.054 P NNM 23 NNM OP O2 O 0 1 N N N 98.211 120.215 123.059 15.446 -0.931 -0.633 OP NNM 24 NNM OP2 O3 O 0 1 N N N 95.615 119.998 123.327 17.828 -1.839 -1.276 OP2 NNM 25 NNM OP3 O4 O 0 1 N N N 96.542 122.224 122.854 16.659 -2.592 0.830 OP3 NNM 26 NNM C1 C22 C 0 1 N N N 98.179 118.849 122.610 14.339 -0.593 0.205 C1 NNM 27 NNM C4 C23 C 0 1 N N N 101.919 118.546 121.807 11.495 -1.054 0.981 C4 NNM 28 NNM C10 C24 C 0 1 N N N 103.407 113.196 121.313 6.394 1.248 0.806 C10 NNM 29 NNM C13 C25 C 0 1 N N N 104.378 109.834 122.132 3.162 -0.060 -0.778 C13 NNM 30 NNM C15 C26 C 0 1 N N N 105.663 109.140 122.689 2.011 0.911 -0.815 C15 NNM 31 NNM C21 C27 C 0 1 N N N 110.015 108.278 123.082 -3.485 0.697 -0.032 C21 NNM 32 NNM C24 C28 C 0 1 N N N 111.225 106.964 126.615 -5.674 0.459 -2.471 C24 NNM 33 NNM C25 C29 C 0 1 N N N 112.377 108.587 124.848 -6.795 0.963 -0.361 C25 NNM 34 NNM C26 C30 C 0 1 N N N 113.472 107.759 124.128 -7.837 -0.117 -0.066 C26 NNM 35 NNM C27 C31 C 0 1 N N N 114.788 107.852 124.944 -8.982 0.487 0.749 C27 NNM 36 NNM C32 C32 C 0 1 N N N 116.803 107.583 127.680 -13.342 -0.224 -0.812 C32 NNM 37 NNM C33 C33 C 0 1 N N N 117.636 107.970 128.663 -14.492 0.732 -0.628 C33 NNM 38 NNM C34 C34 C 0 1 N N N 117.023 108.577 129.929 -14.560 1.822 -1.351 C34 NNM 39 NNM C35 C35 C 0 1 N N N 119.183 107.836 128.523 -15.565 0.433 0.388 C35 NNM 40 NNM C36 C36 C 0 1 N N N 119.694 106.552 129.216 -16.618 -0.484 -0.237 C36 NNM 41 NNM C37 C37 C 0 1 N N N 121.127 106.235 128.667 -17.707 -0.787 0.794 C37 NNM 42 NNM C38 C38 C 0 1 N N N 121.306 105.248 127.738 -18.745 -1.690 0.178 C38 NNM 43 NNM C39 C39 C 0 1 N N N 120.109 104.431 127.206 -18.665 -2.987 0.343 C39 NNM 44 NNM C40 C40 C 0 1 N N N 122.738 104.941 127.195 -19.874 -1.101 -0.628 C40 NNM 45 NNM H1 H1 H 0 1 N N N 100.634 119.009 123.467 12.275 0.954 0.952 H1 NNM 46 NNM H2 H2 H 0 1 N N N 99.251 117.593 121.168 12.873 -0.989 -1.323 H2 NNM 47 NNM H3 H3 H 0 1 N N N 99.638 119.343 121.050 13.434 0.699 -1.263 H3 NNM 48 NNM H4 H4 H 0 1 N N N 99.803 116.726 123.852 11.187 1.573 -1.227 H4 NNM 49 NNM H5 H5 H 0 1 N N N 101.596 116.689 123.751 10.459 -0.051 -1.285 H5 NNM 50 NNM H6 H6 H 0 1 N N N 100.509 116.350 121.063 9.326 0.380 0.879 H6 NNM 51 NNM H7 H7 H 0 1 N N N 99.698 115.184 122.163 10.054 2.003 0.937 H7 NNM 52 NNM H8 H8 H 0 1 N N N 100.162 114.203 119.985 8.087 4.193 0.301 H8 NNM 53 NNM H9 H9 H 0 1 N N N 101.291 112.836 119.389 6.546 3.827 1.296 H9 NNM 54 NNM H11 H11 H 0 1 N N N 101.891 114.501 123.054 8.907 2.594 -1.181 H11 NNM 55 NNM H12 H12 H 0 1 N N N 116.650 106.122 126.049 -12.657 -0.022 1.221 H12 NNM 56 NNM H13 H13 H 0 1 N N N 118.335 106.582 126.469 -11.900 1.109 0.074 H13 NNM 57 NNM H14 H14 H 0 1 N N N 105.120 110.741 120.547 4.719 -0.871 0.436 H14 NNM 58 NNM H15 H15 H 0 1 N N N 102.924 108.319 123.025 2.445 -1.150 -2.389 H15 NNM 59 NNM H16 H16 H 0 1 N N N 102.102 109.691 122.054 4.047 -1.735 -1.620 H16 NNM 60 NNM H18 H18 H 0 1 N N N 106.067 108.299 120.744 1.348 0.428 1.177 H18 NNM 61 NNM H19 H19 H 0 1 N N N 107.195 107.767 122.037 0.578 -0.534 -0.108 H19 NNM 62 NNM H20 H20 H 0 1 N N N 108.056 109.307 120.195 0.115 2.438 0.411 H20 NNM 63 NNM H21 H21 H 0 1 N N N 110.572 111.521 121.672 -2.093 1.176 3.011 H21 NNM 64 NNM H22 H22 H 0 1 N N N 109.440 111.563 120.183 -0.592 2.222 2.620 H22 NNM 65 NNM H24 H24 H 0 1 N N N 109.778 110.319 123.771 -1.875 -0.734 -0.001 H24 NNM 66 NNM H25 H25 H 0 1 N N N 108.277 109.334 123.831 -2.713 -0.535 1.557 H25 NNM 67 NNM H26 H26 H 0 1 N N N 109.238 107.903 125.055 -4.912 -0.853 0.415 H26 NNM 68 NNM H27 H27 H 0 1 N N N 117.088 108.104 122.354 -10.703 -1.999 2.379 H27 NNM 69 NNM H28 H28 H 0 1 N N N 115.229 107.955 122.199 -9.197 -1.016 2.896 H28 NNM 70 NNM H30 H30 H 0 1 N N N 118.164 107.899 124.561 -11.434 -1.906 0.170 H30 NNM 71 NNM H31 H31 H 0 1 N N N 117.345 109.039 125.682 -10.677 -0.775 -0.977 H31 NNM 72 NNM H32 H32 H 0 1 N N N 102.317 111.288 121.278 5.729 0.722 -1.174 H32 NNM 73 NNM H33 H33 H 0 1 N N N 103.207 111.652 119.761 4.820 2.056 -0.423 H33 NNM 74 NNM H34 H34 H 0 1 N N N 96.755 122.202 125.371 17.712 0.571 0.266 H34 NNM 75 NNM H35 H35 H 0 1 N N N 94.991 120.424 122.751 18.703 -2.146 -1.001 H35 NNM 76 NNM H36 H36 H 0 1 N N N 97.275 118.691 122.004 14.620 0.229 0.864 H36 NNM 77 NNM H37 H37 H 0 1 N N N 98.155 118.183 123.485 14.059 -1.460 0.803 H37 NNM 78 NNM H38 H38 H 0 1 N N N 102.807 118.395 122.439 11.188 -1.814 0.262 H38 NNM 79 NNM H39 H39 H 0 1 N N N 101.948 117.843 120.961 12.309 -1.441 1.593 H39 NNM 80 NNM H40 H40 H 0 1 N N N 101.911 119.578 121.426 10.650 -0.796 1.620 H40 NNM 81 NNM H41 H41 H 0 1 N N N 103.735 113.212 122.363 6.867 0.282 0.984 H41 NNM 82 NNM H42 H42 H 0 1 N N N 104.169 113.679 120.683 5.958 1.616 1.735 H42 NNM 83 NNM H43 H43 H 0 1 N N N 105.348 108.283 123.303 1.594 0.943 -1.822 H43 NNM 84 NNM H44 H44 H 0 1 N N N 106.196 109.867 123.320 2.364 1.904 -0.537 H44 NNM 85 NNM H45 H45 H 0 1 N N N 109.534 107.615 122.348 -3.943 1.417 0.647 H45 NNM 86 NNM H46 H46 H 0 1 N N N 111.026 108.537 122.735 -3.105 1.218 -0.911 H46 NNM 87 NNM H47 H47 H 0 1 N N N 112.078 107.074 127.268 -6.488 0.961 -2.973 H47 NNM 88 NNM H48 H48 H 0 1 N N N 110.395 106.339 126.910 -4.866 0.033 -3.046 H48 NNM 89 NNM H50 H50 H 0 1 N N N 112.810 109.052 125.746 -6.404 1.357 0.577 H50 NNM 90 NNM H51 H51 H 0 1 N N N 112.015 109.372 124.168 -7.259 1.770 -0.928 H51 NNM 91 NNM H52 H52 H 0 1 N N N 113.154 106.708 124.058 -8.228 -0.511 -1.004 H52 NNM 92 NNM H53 H53 H 0 1 N N N 113.635 108.161 123.117 -7.373 -0.924 0.502 H53 NNM 93 NNM H54 H54 H 0 1 N N N 114.685 108.733 125.594 -9.446 1.294 0.182 H54 NNM 94 NNM H55 H55 H 0 1 N N N 116.227 108.477 127.400 -12.936 -0.115 -1.817 H55 NNM 95 NNM H56 H56 H 0 1 N N N 117.663 108.915 130.730 -15.384 2.507 -1.219 H56 NNM 96 NNM H57 H57 H 0 1 N N N 115.951 108.667 130.020 -13.791 2.036 -2.079 H57 NNM 97 NNM H59 H59 H 0 1 N N N 119.445 107.797 127.455 -15.120 -0.061 1.252 H59 NNM 98 NNM H60 H60 H 0 1 N N N 119.663 108.710 128.987 -16.035 1.364 0.704 H60 NNM 99 NNM H61 H61 H 0 1 N N N 119.739 106.709 130.304 -17.063 0.010 -1.101 H61 NNM 100 NNM H62 H62 H 0 1 N N N 119.017 105.714 128.994 -16.148 -1.415 -0.553 H62 NNM 101 NNM H63 H63 H 0 1 N N N 121.747 105.968 129.536 -17.262 -1.281 1.658 H63 NNM 102 NNM H64 H64 H 0 1 N N N 119.112 104.636 127.568 -17.856 -3.409 0.921 H64 NNM 103 NNM H65 H65 H 0 1 N N N 120.268 103.655 126.472 -19.408 -3.634 -0.098 H65 NNM 104 NNM H67 H67 H 0 1 N N N 123.465 105.611 127.677 -19.576 -1.033 -1.674 H67 NNM 105 NNM H68 H68 H 0 1 N N N 122.998 103.896 127.418 -20.753 -1.739 -0.541 H68 NNM 106 NNM H69 H69 H 0 1 N N N 122.759 105.100 126.107 -20.108 -0.105 -0.251 H69 NNM 107 NNM H10 H10 H 0 1 N N N 102.700 115.662 121.948 8.179 0.970 -1.239 H10 NNM 108 NNM H70 H70 H 0 1 N N N 105.012 111.699 122.063 3.811 0.463 1.186 H70 NNM 109 NNM H17 H17 H 0 1 N N N 107.088 110.596 120.987 -0.655 1.477 -0.874 H17 NNM 110 NNM H23 H23 H 0 1 N N N 109.998 106.480 124.266 -4.075 -1.052 -1.143 H23 NNM 111 NNM H29 H29 H 0 1 N N N 114.832 106.943 125.562 -8.592 0.881 1.688 H29 NNM 112 NNM H49 H49 H 0 1 N N N 116.129 106.839 128.128 -13.693 -1.247 -0.670 H49 NNM 113 NNM H58 H58 H 0 1 N N N 121.507 107.165 128.218 -18.177 0.144 1.110 H58 NNM 114 # # 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 NNM C9 C8 DOUB N N 1 NNM C11 C10 SING N N 2 NNM C11 C12 SING N N 3 NNM C17 C16 SING N N 4 NNM C17 C18 SING N N 5 NNM C19 C18 DOUB N N 6 NNM C8 C10 SING N N 7 NNM C8 C7 SING N N 8 NNM C12 C13 SING N N 9 NNM C16 C15 SING N N 10 NNM C2 C1 SING N N 11 NNM C2 C3 SING N N 12 NNM C4 C3 SING N N 13 NNM C18 C20 SING N N 14 NNM C6 C7 SING N N 15 NNM C6 C5 SING N N 16 NNM C13 C14 DOUB N N 17 NNM C13 C15 SING N N 18 NNM C1 OP SING N N 19 NNM C3 C5 SING N N 20 NNM C29 C28 DOUB N N 21 NNM OP3 P DOUB N N 22 NNM OP P SING N N 23 NNM C21 C20 SING N N 24 NNM C21 C22 SING N N 25 NNM OP2 P SING N N 26 NNM P "O1'" SING N N 27 NNM C26 C25 SING N N 28 NNM C26 C27 SING N N 29 NNM C28 C27 SING N N 30 NNM C28 C30 SING N N 31 NNM C22 C23 SING N N 32 NNM C25 C23 SING N N 33 NNM C30 C31 SING N N 34 NNM C23 C24 DOUB N N 35 NNM C31 C32 SING N N 36 NNM C40 C38 SING N N 37 NNM C39 C38 DOUB N N 38 NNM C32 C33 SING N N 39 NNM C38 C37 SING N N 40 NNM C35 C33 SING N N 41 NNM C35 C36 SING N N 42 NNM C33 C34 DOUB N N 43 NNM C37 C36 SING N N 44 NNM C3 H1 SING N N 45 NNM C2 H2 SING N N 46 NNM C2 H3 SING N N 47 NNM C5 H4 SING N N 48 NNM C5 H5 SING N N 49 NNM C6 H6 SING N N 50 NNM C6 H7 SING N N 51 NNM C9 H8 SING N N 52 NNM C9 H9 SING N N 53 NNM C7 H11 SING N N 54 NNM C31 H12 SING N N 55 NNM C31 H13 SING N N 56 NNM C12 H14 SING N N 57 NNM C14 H15 SING N N 58 NNM C14 H16 SING N N 59 NNM C16 H18 SING N N 60 NNM C16 H19 SING N N 61 NNM C17 H20 SING N N 62 NNM C19 H21 SING N N 63 NNM C19 H22 SING N N 64 NNM C20 H24 SING N N 65 NNM C20 H25 SING N N 66 NNM C22 H26 SING N N 67 NNM C29 H27 SING N N 68 NNM C29 H28 SING N N 69 NNM C30 H30 SING N N 70 NNM C30 H31 SING N N 71 NNM C11 H32 SING N N 72 NNM C11 H33 SING N N 73 NNM "O1'" H34 SING N N 74 NNM OP2 H35 SING N N 75 NNM C1 H36 SING N N 76 NNM C1 H37 SING N N 77 NNM C4 H38 SING N N 78 NNM C4 H39 SING N N 79 NNM C4 H40 SING N N 80 NNM C10 H41 SING N N 81 NNM C10 H42 SING N N 82 NNM C15 H43 SING N N 83 NNM C15 H44 SING N N 84 NNM C21 H45 SING N N 85 NNM C21 H46 SING N N 86 NNM C24 H47 SING N N 87 NNM C24 H48 SING N N 88 NNM C25 H50 SING N N 89 NNM C25 H51 SING N N 90 NNM C26 H52 SING N N 91 NNM C26 H53 SING N N 92 NNM C27 H54 SING N N 93 NNM C32 H55 SING N N 94 NNM C34 H56 SING N N 95 NNM C34 H57 SING N N 96 NNM C35 H59 SING N N 97 NNM C35 H60 SING N N 98 NNM C36 H61 SING N N 99 NNM C36 H62 SING N N 100 NNM C37 H63 SING N N 101 NNM C39 H64 SING N N 102 NNM C39 H65 SING N N 103 NNM C40 H67 SING N N 104 NNM C40 H68 SING N N 105 NNM C40 H69 SING N N 106 NNM C7 H10 SING N N 107 NNM C12 H70 SING N N 108 NNM C17 H17 SING N N 109 NNM C22 H23 SING N N 110 NNM C27 H29 SING N N 111 NNM C32 H49 SING N N 112 NNM C37 H58 SING N N 113 # # 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 NNM SMILES ACDLabs 12.01 "C(CCCC(=C)/CCC\C(=C)CCC/C(CCC\C(=C)CCC/C(CCC\C(=C)CCC\C(=C)C)=C)=C)(CCOP(O)(O)=O)C" NNM InChI InChI 1.03 "InChI=1S/C40H69O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h40H,1,3-8,10-32H2,2,9H3,(H2,41,42,43)/t40-/m1/s1" NNM InChIKey InChI 1.03 CTKMEBTWSXRRSJ-RRHRGVEJSA-N NNM SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O" NNM SMILES CACTVS 3.385 "C[CH](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O" NNM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)C)CCOP(=O)(O)O" NNM SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)C)CCOP(=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 NNM "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate" NNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-3,31-dimethyl-7,11,15,19,23,27-hexamethylidene-dotriacont-31-enyl] dihydrogen 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 NNM "Create component" 2019-05-22 RCSB NNM "Initial release" 2019-07-10 RCSB ##