data_1PX # _chem_comp.id 1PX _chem_comp.name "(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H68 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-23 _chem_comp.pdbx_modified_date 2013-07-12 _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 617.881 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PX _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 4K84 _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 1PX CAB CAB C 0 1 N N N -0.254 48.100 61.871 15.791 7.199 0.345 CAB 1PX 1 1PX CAK CAK C 0 1 N N N -0.550 46.723 61.345 14.663 6.610 -0.505 CAK 1PX 2 1PX CAN CAN C 0 1 N N N -0.228 45.787 62.440 13.735 5.780 0.385 CAN 1PX 3 1PX CAQ CAQ C 0 1 N N N -0.729 44.427 62.237 12.606 5.192 -0.465 CAQ 1PX 4 1PX CAT CAT C 0 1 N N N -0.555 43.699 63.523 11.679 4.361 0.425 CAT 1PX 5 1PX CAW CAW C 0 1 N N N -0.898 42.263 63.316 10.550 3.773 -0.425 CAW 1PX 6 1PX CAZ CAZ C 0 1 N N N -0.243 41.344 64.284 9.623 2.943 0.465 CAZ 1PX 7 1PX CBB CBB C 0 1 N N N -0.902 39.976 64.255 8.494 2.355 -0.385 CBB 1PX 8 1PX CBC CBC C 0 1 N N N 0.022 38.892 63.838 7.566 1.524 0.505 CBC 1PX 9 1PX CBD CBD C 0 1 N N N -0.676 37.570 63.558 6.438 0.936 -0.345 CBD 1PX 10 1PX CBE CBE C 0 1 N N N -0.047 36.401 64.278 5.510 0.105 0.545 CBE 1PX 11 1PX CBF CBF C 0 1 N N N -0.514 35.076 63.755 4.381 -0.483 -0.305 CBF 1PX 12 1PX CBG CBG C 0 1 N N N -0.111 33.907 64.620 3.454 -1.313 0.585 CBG 1PX 13 1PX CBH CBH C 0 1 N N N -0.545 32.588 63.960 2.325 -1.901 -0.265 CBH 1PX 14 1PX CBI CBI C 0 1 N N N 0.166 31.362 64.477 1.398 -2.732 0.624 CBI 1PX 15 1PX CBM CBM C 0 1 N N N -0.350 30.094 63.809 0.286 -3.311 -0.212 CBM 1PX 16 1PX OAC OAC O 0 1 N N N -0.302 29.978 62.630 0.240 -3.082 -1.402 OAC 1PX 17 1PX NBK NBK N 0 1 N N N -0.963 29.285 64.616 -0.657 -4.084 0.363 NBK 1PX 18 1PX CBO CBO C 0 1 N N S -1.489 27.960 64.404 -1.738 -4.647 -0.451 CBO 1PX 19 1PX CBJ CBJ C 0 1 N N N -0.683 27.266 65.500 -1.266 -5.954 -1.091 CBJ 1PX 20 1PX OBL OBL O 0 1 N N N -0.284 26.070 65.223 -1.004 -6.917 -0.069 OBL 1PX 21 1PX PBP PBP P 0 1 N N N -0.425 24.973 66.028 -0.489 -8.410 -0.382 PBP 1PX 22 1PX OAF OAF O 0 1 N N N 0.207 25.185 67.320 -0.174 -9.171 1.001 OAF 1PX 23 1PX OAG OAG O 0 1 N N N -1.694 24.509 65.999 -1.628 -9.212 -1.189 OAG 1PX 24 1PX OAD OAD O 0 1 N N N 0.465 24.242 65.226 0.743 -8.346 -1.201 OAD 1PX 25 1PX CBN CBN C 0 1 N N R -2.964 27.884 64.805 -2.953 -4.923 0.437 CBN 1PX 26 1PX OAE OAE O 0 1 N N N -3.461 26.629 64.516 -4.024 -5.426 -0.364 OAE 1PX 27 1PX CAI CAI C 0 1 N N N -3.717 28.974 64.086 -3.386 -3.645 1.109 CAI 1PX 28 1PX CAH CAH C 0 1 N N N -4.679 29.816 64.871 -4.620 -3.225 0.983 CAH 1PX 29 1PX CAL CAL C 0 1 N N N -5.272 31.050 64.184 -5.053 -1.947 1.655 CAL 1PX 30 1PX CAO CAO C 0 1 N N N -4.432 31.519 63.024 -5.656 -1.003 0.613 CAO 1PX 31 1PX CAR CAR C 0 1 N N N -4.193 32.942 63.032 -6.095 0.295 1.295 CAR 1PX 32 1PX CAU CAU C 0 1 N N N -3.590 33.348 61.743 -6.699 1.239 0.254 CAU 1PX 33 1PX CAX CAX C 0 1 N N N -4.141 34.647 61.407 -7.138 2.537 0.936 CAX 1PX 34 1PX CBA CBA C 0 1 N N N -3.179 35.528 60.714 -7.742 3.481 -0.106 CBA 1PX 35 1PX CAY CAY C 0 1 N N N -3.842 36.801 60.374 -8.181 4.779 0.576 CAY 1PX 36 1PX CAV CAV C 0 1 N N N -3.507 37.925 61.274 -8.785 5.723 -0.466 CAV 1PX 37 1PX CAS CAS C 0 1 N N N -4.617 38.931 61.118 -9.224 7.020 0.216 CAS 1PX 38 1PX CAP CAP C 0 1 N N N -4.467 40.115 62.067 -9.828 7.965 -0.825 CAP 1PX 39 1PX CAM CAM C 0 1 N N N -5.342 41.241 61.621 -10.267 9.262 -0.144 CAM 1PX 40 1PX CAJ CAJ C 0 1 N N N -4.480 42.350 61.151 -10.871 10.206 -1.185 CAJ 1PX 41 1PX CAA CAA C 0 1 N N N -5.316 43.578 61.134 -11.310 11.504 -0.503 CAA 1PX 42 1PX H1 H1 H 0 1 N N N -0.476 48.846 61.094 16.358 6.390 0.806 H1 1PX 43 1PX H2 H2 H 0 1 N N N -0.877 48.296 62.756 16.452 7.790 -0.289 H2 1PX 44 1PX H3 H3 H 0 1 N N N 0.808 48.166 62.149 15.368 7.835 1.122 H3 1PX 45 1PX H4 H4 H 0 1 N N N -1.612 46.639 61.071 14.096 7.419 -0.966 H4 1PX 46 1PX H5 H5 H 0 1 N N N 0.073 46.509 60.464 15.086 5.974 -1.282 H5 1PX 47 1PX H6 H6 H 0 1 N N N 0.866 45.739 62.542 14.302 4.971 0.846 H6 1PX 48 1PX H7 H7 H 0 1 N N N -0.666 46.180 63.369 13.311 6.416 1.162 H7 1PX 49 1PX H8 H8 H 0 1 N N N -1.793 44.455 61.960 12.040 6.001 -0.926 H8 1PX 50 1PX H9 H9 H 0 1 N N N -0.156 43.929 61.441 13.030 4.556 -1.242 H9 1PX 51 1PX H10 H10 H 0 1 N N N 0.490 43.785 63.857 12.246 3.553 0.886 H10 1PX 52 1PX H11 H11 H 0 1 N N N -1.220 44.131 64.285 11.255 4.997 1.202 H11 1PX 53 1PX H12 H12 H 0 1 N N N -1.988 42.149 63.413 9.983 4.582 -0.886 H12 1PX 54 1PX H13 H13 H 0 1 N N N -0.588 41.975 62.301 10.974 3.137 -1.202 H13 1PX 55 1PX H14 H14 H 0 1 N N N 0.820 41.239 64.020 10.189 2.134 0.926 H14 1PX 56 1PX H15 H15 H 0 1 N N N -0.329 41.765 65.297 9.199 3.579 1.242 H15 1PX 57 1PX H16 H16 H 0 1 N N N -1.745 40.008 63.549 7.927 3.163 -0.846 H16 1PX 58 1PX H17 H17 H 0 1 N N N -1.277 39.747 65.263 8.918 1.719 -1.162 H17 1PX 59 1PX H18 H18 H 0 1 N N N 0.757 38.734 64.641 8.133 0.715 0.966 H18 1PX 60 1PX H19 H19 H 0 1 N N N 0.542 39.211 62.923 7.143 2.160 1.282 H19 1PX 61 1PX H20 H20 H 0 1 N N N -1.725 37.654 63.878 5.871 1.745 -0.806 H20 1PX 62 1PX H21 H21 H 0 1 N N N -0.637 37.376 62.476 6.861 0.300 -1.122 H21 1PX 63 1PX H22 H22 H 0 1 N N N 1.045 36.461 64.158 6.077 -0.703 1.006 H22 1PX 64 1PX H23 H23 H 0 1 N N N -0.303 36.467 65.346 5.086 0.741 1.322 H23 1PX 65 1PX H24 H24 H 0 1 N N N -1.612 35.096 63.688 3.815 0.326 -0.766 H24 1PX 66 1PX H25 H25 H 0 1 N N N -0.088 34.929 62.752 4.805 -1.119 -1.082 H25 1PX 67 1PX H26 H26 H 0 1 N N N 0.982 33.908 64.747 4.021 -2.122 1.046 H26 1PX 68 1PX H27 H27 H 0 1 N N N -0.595 33.998 65.604 3.030 -0.677 1.362 H27 1PX 69 1PX H28 H28 H 0 1 N N N -0.353 32.666 62.880 1.758 -1.093 -0.726 H28 1PX 70 1PX H29 H29 H 0 1 N N N -1.624 32.457 64.132 2.749 -2.537 -1.042 H29 1PX 71 1PX H30 H30 H 0 1 N N N 0.004 31.286 65.562 1.964 -3.541 1.086 H30 1PX 72 1PX H31 H31 H 0 1 N N N 1.242 31.461 64.273 0.974 -2.096 1.402 H31 1PX 73 1PX H32 H32 H 0 1 N N N -1.093 29.640 65.542 -0.621 -4.267 1.314 H32 1PX 74 1PX H33 H33 H 0 1 N N N -1.295 27.548 63.402 -2.012 -3.938 -1.232 H33 1PX 75 1PX H34 H34 H 0 1 N N N 0.206 27.880 65.708 -2.042 -6.333 -1.757 H34 1PX 76 1PX H35 H35 H 0 1 N N N -1.311 27.213 66.401 -0.356 -5.771 -1.661 H35 1PX 77 1PX H36 H36 H 0 1 N N N 1.068 24.783 67.322 0.141 -10.078 0.888 H36 1PX 78 1PX H37 H37 H 0 1 N N N -1.743 23.754 65.424 -2.465 -9.294 -0.711 H37 1PX 79 1PX H38 H38 H 0 1 N N N -3.031 28.075 65.886 -2.690 -5.661 1.195 H38 1PX 80 1PX H39 H39 H 0 1 N N N -2.961 25.973 64.987 -4.249 -4.864 -1.118 H39 1PX 81 1PX H40 H40 H 0 1 N N N -3.567 29.145 63.030 -2.678 -3.076 1.693 H40 1PX 82 1PX H41 H41 H 0 1 N N N -4.944 29.561 65.886 -5.328 -3.794 0.399 H41 1PX 83 1PX H42 H42 H 0 1 N N N -5.344 31.864 64.920 -5.799 -2.171 2.417 H42 1PX 84 1PX H43 H43 H 0 1 N N N -6.277 30.800 63.814 -4.190 -1.471 2.120 H43 1PX 85 1PX H44 H44 H 0 1 N N N -4.950 31.257 62.089 -4.911 -0.778 -0.149 H44 1PX 86 1PX H45 H45 H 0 1 N N N -3.462 31.002 63.063 -6.520 -1.479 0.148 H45 1PX 87 1PX H46 H46 H 0 1 N N N -3.506 33.194 63.854 -6.841 0.070 2.058 H46 1PX 88 1PX H47 H47 H 0 1 N N N -5.146 33.473 63.175 -5.232 0.771 1.760 H47 1PX 89 1PX H48 H48 H 0 1 N N N -3.843 32.617 60.961 -5.953 1.464 -0.509 H48 1PX 90 1PX H49 H49 H 0 1 N N N -2.497 33.416 61.842 -7.562 0.763 -0.212 H49 1PX 91 1PX H50 H50 H 0 1 N N N -4.461 35.142 62.336 -7.884 2.312 1.698 H50 1PX 92 1PX H51 H51 H 0 1 N N N -5.012 34.498 60.752 -6.275 3.013 1.401 H51 1PX 93 1PX H52 H52 H 0 1 N N N -2.829 35.038 59.793 -6.996 3.706 -0.868 H52 1PX 94 1PX H53 H53 H 0 1 N N N -2.321 35.725 61.373 -8.605 3.005 -0.571 H53 1PX 95 1PX H54 H54 H 0 1 N N N -3.547 37.080 59.352 -8.927 4.554 1.338 H54 1PX 96 1PX H55 H55 H 0 1 N N N -4.930 36.643 60.412 -7.318 5.255 1.041 H55 1PX 97 1PX H56 H56 H 0 1 N N N -3.452 37.576 62.316 -8.039 5.947 -1.228 H56 1PX 98 1PX H57 H57 H 0 1 N N N -2.544 38.371 60.985 -9.648 5.247 -0.931 H57 1PX 99 1PX H58 H58 H 0 1 N N N -4.612 39.305 60.083 -9.970 6.796 0.979 H58 1PX 100 1PX H59 H59 H 0 1 N N N -5.576 38.433 61.323 -8.361 7.496 0.681 H59 1PX 101 1PX H60 H60 H 0 1 N N N -4.758 39.807 63.082 -9.082 8.189 -1.588 H60 1PX 102 1PX H61 H61 H 0 1 N N N -3.419 40.448 62.071 -10.691 7.489 -1.291 H61 1PX 103 1PX H62 H62 H 0 1 N N N -5.962 41.584 62.462 -11.013 9.037 0.619 H62 1PX 104 1PX H63 H63 H 0 1 N N N -5.992 40.903 60.800 -9.404 9.738 0.322 H63 1PX 105 1PX H64 H64 H 0 1 N N N -4.106 42.134 60.139 -10.125 10.431 -1.947 H64 1PX 106 1PX H65 H65 H 0 1 N N N -3.629 42.482 61.836 -11.734 9.730 -1.650 H65 1PX 107 1PX H66 H66 H 0 1 N N N -4.711 44.429 60.789 -12.056 11.279 0.259 H66 1PX 108 1PX H67 H67 H 0 1 N N N -6.167 43.433 60.452 -10.446 11.980 -0.038 H67 1PX 109 1PX H68 H68 H 0 1 N N N -5.690 43.781 62.148 -11.740 12.177 -1.245 H68 1PX 110 # 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 1PX CAY CBA SING N N 1 1PX CAY CAV SING N N 2 1PX CBA CAX SING N N 3 1PX CAS CAV SING N N 4 1PX CAS CAP SING N N 5 1PX CAA CAJ SING N N 6 1PX CAJ CAM SING N N 7 1PX CAK CAB SING N N 8 1PX CAK CAN SING N N 9 1PX CAX CAU SING N N 10 1PX CAM CAP SING N N 11 1PX CAU CAR SING N N 12 1PX CAQ CAN SING N N 13 1PX CAQ CAT SING N N 14 1PX OAC CBM DOUB N N 15 1PX CAO CAR SING N N 16 1PX CAO CAL SING N N 17 1PX CAW CAT SING N N 18 1PX CAW CAZ SING N N 19 1PX CBD CBC SING N N 20 1PX CBD CBE SING N N 21 1PX CBF CBE SING N N 22 1PX CBF CBG SING N N 23 1PX CBM CBI SING N N 24 1PX CBM NBK SING N N 25 1PX CBC CBB SING N N 26 1PX CBH CBI SING N N 27 1PX CBH CBG SING N N 28 1PX CAI CBN SING N N 29 1PX CAI CAH DOUB N E 30 1PX CAL CAH SING N N 31 1PX CBB CAZ SING N N 32 1PX CBO NBK SING N N 33 1PX CBO CBN SING N N 34 1PX CBO CBJ SING N N 35 1PX OAE CBN SING N N 36 1PX OBL CBJ SING N N 37 1PX OBL PBP SING N N 38 1PX OAD PBP DOUB N N 39 1PX OAG PBP SING N N 40 1PX PBP OAF SING N N 41 1PX CAB H1 SING N N 42 1PX CAB H2 SING N N 43 1PX CAB H3 SING N N 44 1PX CAK H4 SING N N 45 1PX CAK H5 SING N N 46 1PX CAN H6 SING N N 47 1PX CAN H7 SING N N 48 1PX CAQ H8 SING N N 49 1PX CAQ H9 SING N N 50 1PX CAT H10 SING N N 51 1PX CAT H11 SING N N 52 1PX CAW H12 SING N N 53 1PX CAW H13 SING N N 54 1PX CAZ H14 SING N N 55 1PX CAZ H15 SING N N 56 1PX CBB H16 SING N N 57 1PX CBB H17 SING N N 58 1PX CBC H18 SING N N 59 1PX CBC H19 SING N N 60 1PX CBD H20 SING N N 61 1PX CBD H21 SING N N 62 1PX CBE H22 SING N N 63 1PX CBE H23 SING N N 64 1PX CBF H24 SING N N 65 1PX CBF H25 SING N N 66 1PX CBG H26 SING N N 67 1PX CBG H27 SING N N 68 1PX CBH H28 SING N N 69 1PX CBH H29 SING N N 70 1PX CBI H30 SING N N 71 1PX CBI H31 SING N N 72 1PX NBK H32 SING N N 73 1PX CBO H33 SING N N 74 1PX CBJ H34 SING N N 75 1PX CBJ H35 SING N N 76 1PX OAF H36 SING N N 77 1PX OAG H37 SING N N 78 1PX CBN H38 SING N N 79 1PX OAE H39 SING N N 80 1PX CAI H40 SING N N 81 1PX CAH H41 SING N N 82 1PX CAL H42 SING N N 83 1PX CAL H43 SING N N 84 1PX CAO H44 SING N N 85 1PX CAO H45 SING N N 86 1PX CAR H46 SING N N 87 1PX CAR H47 SING N N 88 1PX CAU H48 SING N N 89 1PX CAU H49 SING N N 90 1PX CAX H50 SING N N 91 1PX CAX H51 SING N N 92 1PX CBA H52 SING N N 93 1PX CBA H53 SING N N 94 1PX CAY H54 SING N N 95 1PX CAY H55 SING N N 96 1PX CAV H56 SING N N 97 1PX CAV H57 SING N N 98 1PX CAS H58 SING N N 99 1PX CAS H59 SING N N 100 1PX CAP H60 SING N N 101 1PX CAP H61 SING N N 102 1PX CAM H62 SING N N 103 1PX CAM H63 SING N N 104 1PX CAJ H64 SING N N 105 1PX CAJ H65 SING N N 106 1PX CAA H66 SING N N 107 1PX CAA H67 SING N N 108 1PX CAA H68 SING N N 109 # 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 1PX SMILES ACDLabs 12.01 "O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC" 1PX InChI InChI 1.03 "InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1" 1PX InChIKey InChI 1.03 UNRULDRRONAKLU-TURZORIXSA-N 1PX SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC" 1PX SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(O)=O)[CH](O)C=CCCCCCCCCCCCCC" 1PX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O" 1PX SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)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 1PX "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" 1PX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-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 1PX "Create component" 2013-04-23 RCSB 1PX "Modify name" 2013-05-17 RCSB 1PX "Initial release" 2013-07-17 RCSB #