data_UPL # _chem_comp.id UPL _chem_comp.name "UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H70" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "UNKNOWN PHOSPHOLIPID FRAGMENT" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 478.920 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UPL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LSH _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 UPL C1 C1 C 0 1 N N N 61.872 34.491 11.847 3.076 -4.919 -3.481 C1 UPL 1 UPL C2 C2 C 0 1 N N N 60.568 34.251 11.023 1.648 -4.523 -3.137 C2 UPL 2 UPL C3 C3 C 0 1 N N N 59.533 33.423 11.805 0.848 -5.640 -2.464 C3 UPL 3 UPL C4 C4 C 0 1 N N N 59.545 31.966 11.379 -0.581 -5.278 -2.048 C4 UPL 4 UPL C5 C5 C 0 1 N N N 60.934 31.361 11.376 -1.324 -6.426 -1.361 C5 UPL 5 UPL C6 C6 C 0 1 N N N 61.713 31.539 12.688 -2.733 -5.999 -0.940 C6 UPL 6 UPL C7 C7 C 0 1 N N N 63.133 31.184 12.398 -3.463 -7.135 -0.219 C7 UPL 7 UPL C8 C8 C 0 1 N N N 64.119 31.879 13.250 -4.885 -6.765 0.214 C8 UPL 8 UPL C9 C9 C 0 1 N N N 65.067 32.932 12.625 -5.623 -7.911 0.912 C9 UPL 9 UPL C10 C10 C 0 1 N N N 66.318 32.985 13.508 -7.023 -7.525 1.406 C10 UPL 10 UPL C11 C11 C 0 1 N N N 67.072 34.300 13.826 -7.729 -8.653 2.169 C11 UPL 11 UPL C12 C12 C 0 1 N N S 66.063 35.477 13.871 -7.961 -9.932 1.328 C12 UPL 12 UPL C13 C13 C 0 1 N N N 66.770 36.862 13.755 -8.610 -11.052 2.178 C13 UPL 13 UPL C14 C14 C 0 1 N N N 67.873 37.130 14.782 -7.788 -11.431 3.416 C14 UPL 14 UPL C15 C15 C 0 1 N N N 69.313 37.047 14.239 -8.422 -12.595 4.182 C15 UPL 15 UPL C16 C16 C 0 1 N N N 70.264 38.184 14.757 -7.564 -12.985 5.388 C16 UPL 16 UPL C17 C17 C 0 1 N N N 71.171 37.847 15.973 -8.149 -14.136 6.211 C17 UPL 17 UPL C18 C18 C 0 1 N N N 72.702 37.673 15.635 -7.373 -14.511 7.478 C18 UPL 18 UPL C19 C19 C 0 1 N N N 73.276 36.247 15.361 -7.921 -15.704 8.267 C19 UPL 19 UPL C20 C20 C 0 1 N N N ? ? ? -7.102 -16.122 9.493 C20 UPL 20 UPL C21 C21 C 0 1 N N N ? ? ? -7.741 -17.265 10.284 C21 UPL 21 UPL C22 C22 C 0 1 N N N ? ? ? -6.927 -17.682 11.514 C22 UPL 22 UPL C23 C23 C 0 1 N N N ? ? ? -7.578 -18.812 12.317 C23 UPL 23 UPL C24 C24 C 0 1 N N N ? ? ? -6.730 -19.276 13.504 C24 UPL 24 UPL C25 C25 C 0 1 N N N ? ? ? -7.401 -20.349 14.349 C25 UPL 25 UPL C26 C26 C 0 1 N N N ? ? ? -8.816 -9.609 0.078 C26 UPL 26 UPL C27 C27 C 0 1 N N N ? ? ? -9.087 -10.788 -0.870 C27 UPL 27 UPL C28 C28 C 0 1 N N N ? ? ? -7.841 -11.491 -1.424 C28 UPL 28 UPL C29 C29 C 0 1 N N N ? ? ? -6.951 -10.568 -2.262 C29 UPL 29 UPL C30 C30 C 0 1 N N N ? ? ? -5.748 -11.282 -2.886 C30 UPL 30 UPL C31 C31 C 0 1 N N N ? ? ? -4.813 -10.401 -3.721 C31 UPL 31 UPL C32 C32 C 0 1 N N N ? ? ? -3.573 -11.095 -4.296 C32 UPL 32 UPL C33 C33 C 0 1 N N N ? ? ? -2.702 -10.181 -5.158 C33 UPL 33 UPL C34 C34 C 0 1 N N N ? ? ? -1.483 -10.919 -5.691 C34 UPL 34 UPL H11 1H1 H 0 1 N N N 62.733 34.547 11.164 3.604 -5.291 -2.598 H11 UPL 35 UPL H12 2H1 H 0 1 N N N 61.784 35.435 12.405 3.624 -4.052 -3.863 H12 UPL 36 UPL H13 3H1 H 0 1 N N N 62.018 33.660 12.552 3.102 -5.693 -4.253 H13 UPL 37 UPL H21 1H2 H 0 1 N N N 60.124 35.227 10.777 1.681 -3.664 -2.454 H21 UPL 38 UPL H22 2H2 H 0 1 N N N 60.837 33.690 10.116 1.136 -4.177 -4.041 H22 UPL 39 UPL H31 1H3 H 0 1 N N N 59.772 33.480 12.877 0.802 -6.501 -3.143 H31 UPL 40 UPL H32 2H3 H 0 1 N N N 58.534 33.835 11.598 1.401 -5.978 -1.578 H32 UPL 41 UPL H41 1H4 H 0 1 N N N 58.921 31.395 12.083 -1.131 -4.985 -2.951 H41 UPL 42 UPL H42 2H4 H 0 1 N N N 59.162 31.919 10.349 -0.571 -4.397 -1.395 H42 UPL 43 UPL H51 1H5 H 0 1 N N N 60.830 30.282 11.191 -1.388 -7.282 -2.043 H51 UPL 44 UPL H52 2H5 H 0 1 N N N 61.505 31.888 10.598 -0.770 -6.755 -0.475 H52 UPL 45 UPL H61 1H6 H 0 1 N N N 61.642 32.580 13.037 -3.297 -5.696 -1.829 H61 UPL 46 UPL H62 2H6 H 0 1 N N N 61.301 30.897 13.480 -2.669 -5.126 -0.279 H62 UPL 47 UPL H71 1H7 H 0 1 N N N 63.251 30.102 12.559 -2.895 -7.415 0.677 H71 UPL 48 UPL H72 2H7 H 0 1 N N N 63.333 31.495 11.362 -3.494 -8.023 -0.862 H72 UPL 49 UPL H81 1H8 H 0 1 N N N 63.539 32.408 14.021 -4.822 -5.909 0.898 H81 UPL 50 UPL H82 2H8 H 0 1 N N N 64.797 31.076 13.575 -5.448 -6.429 -0.664 H82 UPL 51 UPL H91 1H9 H 0 1 N N N 65.336 32.643 11.598 -5.704 -8.774 0.241 H91 UPL 52 UPL H92 2H9 H 0 1 N N N 64.580 33.917 12.575 -5.035 -8.237 1.779 H92 UPL 53 UPL H101 1H10 H 0 0 N N N 65.998 32.593 14.485 -7.638 -7.209 0.555 H101 UPL 54 UPL H102 2H10 H 0 0 N N N 67.053 32.442 12.896 -6.906 -6.653 2.057 H102 UPL 55 UPL H111 1H11 H 0 0 N N N 67.573 34.209 14.801 -7.117 -8.909 3.038 H111 UPL 56 UPL H112 2H11 H 0 0 N N N 67.823 34.490 13.045 -8.688 -8.286 2.555 H112 UPL 57 UPL H121 1H12 H 0 0 N N N 65.541 36.215 14.498 -6.983 -10.303 1.003 H121 UPL 58 UPL H131 1H13 H 0 0 N N N 67.228 36.916 12.756 -9.620 -10.753 2.485 H131 UPL 59 UPL H132 2H13 H 0 0 N N N 65.992 37.617 13.940 -8.721 -11.953 1.565 H132 UPL 60 UPL H141 1H14 H 0 0 N N N 67.723 38.148 15.172 -7.702 -10.571 4.089 H141 UPL 61 UPL H142 2H14 H 0 0 N N N 67.785 36.339 15.541 -6.773 -11.712 3.111 H142 UPL 62 UPL H151 1H15 H 0 0 N N N 69.738 36.082 14.552 -8.531 -13.450 3.506 H151 UPL 63 UPL H152 2H15 H 0 0 N N N 69.248 37.159 13.147 -9.427 -12.313 4.518 H152 UPL 64 UPL H161 1H16 H 0 0 N N N 70.930 38.452 13.923 -6.551 -13.239 5.056 H161 UPL 65 UPL H162 2H16 H 0 0 N N N 69.595 38.984 15.107 -7.460 -12.114 6.048 H162 UPL 66 UPL H171 1H17 H 0 0 N N N 71.080 38.671 16.696 -9.180 -13.880 6.482 H171 UPL 67 UPL H172 2H17 H 0 0 N N N 70.826 36.876 16.358 -8.219 -15.027 5.574 H172 UPL 68 UPL H181 1H18 H 0 0 N N N 72.883 38.258 14.721 -7.334 -13.643 8.147 H181 UPL 69 UPL H182 2H18 H 0 0 N N N 73.212 37.989 16.557 -6.331 -14.709 7.198 H182 UPL 70 UPL H191 1H19 H 0 0 N N N 73.987 36.200 14.523 -8.016 -16.569 7.600 H191 UPL 71 UPL H192 2H19 H 0 0 N N N 73.895 35.800 16.153 -8.942 -15.463 8.589 H192 UPL 72 UPL H201 1H20 H 0 0 N N N ? ? ? -6.110 -16.437 9.146 H201 UPL 73 UPL H202 2H20 H 0 0 N N N ? ? ? -6.941 -15.254 10.140 H202 UPL 74 UPL H211 1H21 H 0 0 N N N ? ? ? -7.841 -18.139 9.629 H211 UPL 75 UPL H212 2H21 H 0 0 N N N ? ? ? -8.753 -16.989 10.601 H212 UPL 76 UPL H221 1H22 H 0 0 N N N ? ? ? -6.765 -16.812 12.161 H221 UPL 77 UPL H222 2H22 H 0 0 N N N ? ? ? -5.940 -18.004 11.163 H222 UPL 78 UPL H231 1H23 H 0 0 N N N ? ? ? -7.786 -19.663 11.658 H231 UPL 79 UPL H232 2H23 H 0 0 N N N ? ? ? -8.543 -18.473 12.711 H232 UPL 80 UPL H241 1H24 H 0 0 N N N ? ? ? -6.527 -18.409 14.144 H241 UPL 81 UPL H242 2H24 H 0 0 N N N ? ? ? -5.760 -19.643 13.150 H242 UPL 82 UPL H251 1H25 H 0 0 N N N ? ? ? -7.516 -21.284 13.795 H251 UPL 83 UPL H252 2H25 H 0 0 N N N ? ? ? -8.389 -20.022 14.688 H252 UPL 84 UPL H253 3H25 H 0 0 N N N ? ? ? -6.793 -20.562 15.235 H253 UPL 85 UPL H261 1H26 H 0 0 N N N ? ? ? -9.781 -9.197 0.401 H261 UPL 86 UPL H262 2H26 H 0 0 N N N ? ? ? -8.343 -8.820 -0.514 H262 UPL 87 UPL H271 1H27 H 0 0 N N N ? ? ? -9.682 -10.415 -1.713 H271 UPL 88 UPL H272 2H27 H 0 0 N N N ? ? ? -9.718 -11.532 -0.371 H272 UPL 89 UPL H281 1H28 H 0 0 N N N ? ? ? -7.270 -11.930 -0.600 H281 UPL 90 UPL H282 2H28 H 0 0 N N N ? ? ? -8.172 -12.330 -2.049 H282 UPL 91 UPL H291 1H29 H 0 0 N N N ? ? ? -7.551 -10.140 -3.075 H291 UPL 92 UPL H292 2H29 H 0 0 N N N ? ? ? -6.600 -9.723 -1.661 H292 UPL 93 UPL H301 1H30 H 0 0 N N N ? ? ? -6.117 -12.107 -3.507 H301 UPL 94 UPL H302 2H30 H 0 0 N N N ? ? ? -5.159 -11.750 -2.087 H302 UPL 95 UPL H311 1H31 H 0 0 N N N ? ? ? -4.487 -9.561 -3.096 H311 UPL 96 UPL H312 2H31 H 0 0 N N N ? ? ? -5.377 -9.956 -4.549 H312 UPL 97 UPL H321 1H32 H 0 0 N N N ? ? ? -3.912 -11.944 -4.902 H321 UPL 98 UPL H322 2H32 H 0 0 N N N ? ? ? -2.972 -11.520 -3.485 H322 UPL 99 UPL H331 1H33 H 0 0 N N N ? ? ? -2.362 -9.319 -4.576 H331 UPL 100 UPL H332 2H33 H 0 0 N N N ? ? ? -3.287 -9.796 -6.002 H332 UPL 101 UPL H341 1H34 H 0 0 N N N ? ? ? -1.779 -11.758 -6.328 H341 UPL 102 UPL H342 2H34 H 0 0 N N N ? ? ? -0.871 -11.309 -4.872 H342 UPL 103 UPL H343 3H34 H 0 0 N N N ? ? ? -0.861 -10.243 -6.288 H343 UPL 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 UPL C1 C2 SING N N 1 UPL C1 H11 SING N N 2 UPL C1 H12 SING N N 3 UPL C1 H13 SING N N 4 UPL C2 C3 SING N N 5 UPL C2 H21 SING N N 6 UPL C2 H22 SING N N 7 UPL C3 C4 SING N N 8 UPL C3 H31 SING N N 9 UPL C3 H32 SING N N 10 UPL C4 C5 SING N N 11 UPL C4 H41 SING N N 12 UPL C4 H42 SING N N 13 UPL C5 C6 SING N N 14 UPL C5 H51 SING N N 15 UPL C5 H52 SING N N 16 UPL C6 C7 SING N N 17 UPL C6 H61 SING N N 18 UPL C6 H62 SING N N 19 UPL C7 C8 SING N N 20 UPL C7 H71 SING N N 21 UPL C7 H72 SING N N 22 UPL C8 C9 SING N N 23 UPL C8 H81 SING N N 24 UPL C8 H82 SING N N 25 UPL C9 C10 SING N N 26 UPL C9 H91 SING N N 27 UPL C9 H92 SING N N 28 UPL C10 C11 SING N N 29 UPL C10 H101 SING N N 30 UPL C10 H102 SING N N 31 UPL C11 C12 SING N N 32 UPL C11 H111 SING N N 33 UPL C11 H112 SING N N 34 UPL C12 C13 SING N N 35 UPL C12 C26 SING N N 36 UPL C12 H121 SING N N 37 UPL C13 C14 SING N N 38 UPL C13 H131 SING N N 39 UPL C13 H132 SING N N 40 UPL C14 C15 SING N N 41 UPL C14 H141 SING N N 42 UPL C14 H142 SING N N 43 UPL C15 C16 SING N N 44 UPL C15 H151 SING N N 45 UPL C15 H152 SING N N 46 UPL C16 C17 SING N N 47 UPL C16 H161 SING N N 48 UPL C16 H162 SING N N 49 UPL C17 C18 SING N N 50 UPL C17 H171 SING N N 51 UPL C17 H172 SING N N 52 UPL C18 C19 SING N N 53 UPL C18 H181 SING N N 54 UPL C18 H182 SING N N 55 UPL C19 C20 SING N N 56 UPL C19 H191 SING N N 57 UPL C19 H192 SING N N 58 UPL C20 C21 SING N N 59 UPL C20 H201 SING N N 60 UPL C20 H202 SING N N 61 UPL C21 C22 SING N N 62 UPL C21 H211 SING N N 63 UPL C21 H212 SING N N 64 UPL C22 C23 SING N N 65 UPL C22 H221 SING N N 66 UPL C22 H222 SING N N 67 UPL C23 C24 SING N N 68 UPL C23 H231 SING N N 69 UPL C23 H232 SING N N 70 UPL C24 C25 SING N N 71 UPL C24 H241 SING N N 72 UPL C24 H242 SING N N 73 UPL C25 H251 SING N N 74 UPL C25 H252 SING N N 75 UPL C25 H253 SING N N 76 UPL C26 C27 SING N N 77 UPL C26 H261 SING N N 78 UPL C26 H262 SING N N 79 UPL C27 C28 SING N N 80 UPL C27 H271 SING N N 81 UPL C27 H272 SING N N 82 UPL C28 C29 SING N N 83 UPL C28 H281 SING N N 84 UPL C28 H282 SING N N 85 UPL C29 C30 SING N N 86 UPL C29 H291 SING N N 87 UPL C29 H292 SING N N 88 UPL C30 C31 SING N N 89 UPL C30 H301 SING N N 90 UPL C30 H302 SING N N 91 UPL C31 C32 SING N N 92 UPL C31 H311 SING N N 93 UPL C31 H312 SING N N 94 UPL C32 C33 SING N N 95 UPL C32 H321 SING N N 96 UPL C32 H322 SING N N 97 UPL C33 C34 SING N N 98 UPL C33 H331 SING N N 99 UPL C33 H332 SING N N 100 UPL C34 H341 SING N N 101 UPL C34 H342 SING N N 102 UPL C34 H343 SING N N 103 # # 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 UPL SMILES ACDLabs 10.04 "C(CCCCCCCC(CCCCCCCCC)CCCCCCCCCCC)CCCCC" UPL SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC" UPL SMILES CACTVS 3.341 "CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC" UPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC[C@@H](CCCCCCCCC)CCCCCCCCCCC" UPL SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC" UPL InChI InChI 1.03 "InChI=1S/C34H70/c1-4-7-10-13-16-18-19-21-24-27-30-33-34(31-28-25-22-15-12-9-6-3)32-29-26-23-20-17-14-11-8-5-2/h34H,4-33H2,1-3H3" UPL InChIKey InChI 1.03 QPCSNFPFMCVVAI-UHFFFAOYSA-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 UPL "SYSTEMATIC NAME" ACDLabs 10.04 12-nonylpentacosane UPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(12S)-12-nonylpentacosane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UPL "Create component" 2002-06-13 RCSB UPL "Modify descriptor" 2011-06-04 RCSB UPL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UPL _pdbx_chem_comp_synonyms.name "UNKNOWN PHOSPHOLIPID FRAGMENT" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##