data_LPY # _chem_comp.id LPY _chem_comp.name "(2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H43 O12 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms sn-1-tridecanoyl-phosphatidylinositol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-22 _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 530.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4XPJ _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 LPY P P1 P 0 1 N N N -10.342 3.130 22.361 -4.700 0.411 -0.880 P LPY 1 LPY O1 O1 O 0 1 N N N -11.433 -1.628 26.286 -9.593 -2.920 0.377 O1 LPY 2 LPY O2 O2 O 0 1 N N N -10.917 -0.922 23.579 -6.907 -2.437 -0.351 O2 LPY 3 LPY O3 O3 O 0 1 N N N -10.158 1.787 23.206 -5.835 0.113 0.222 O3 LPY 4 LPY O4 O4 O 0 1 N N N -10.174 4.319 23.268 -4.966 1.852 -1.548 O4 LPY 5 LPY O5 O5 O 0 1 N N N -11.719 3.154 21.752 -4.741 -0.634 -1.927 O5 LPY 6 LPY O7 O6 O 0 1 N N N -6.813 2.195 15.634 2.947 0.464 -1.539 O7 LPY 7 LPY O8 O7 O 0 1 N N N -10.460 2.680 18.340 -0.900 1.632 0.931 O8 LPY 8 LPY O9 O8 O 0 1 N N N -8.838 1.698 16.614 1.578 0.349 0.192 O9 LPY 9 LPY O10 O9 O 0 1 N N N -9.237 3.186 21.192 -3.253 0.407 -0.174 O10 LPY 10 LPY O11 O10 O 0 1 N N N -10.067 2.634 25.781 -7.871 0.869 2.029 O11 LPY 11 LPY O12 O11 O 0 1 N N N -12.290 2.942 27.316 -10.295 1.827 0.941 O12 LPY 12 LPY O13 O12 O 0 1 N N N -13.060 0.235 27.698 -11.368 -0.722 0.368 O13 LPY 13 LPY C15 C1 C 0 1 N N R -9.153 2.638 18.840 -0.850 0.494 0.068 C15 LPY 14 LPY C16 C2 C 0 1 N N N -9.170 2.092 20.256 -2.031 0.538 -0.903 C16 LPY 15 LPY C17 C3 C 0 1 N N N -12.010 0.631 26.813 -9.987 -0.558 0.697 C17 LPY 16 LPY C20 C4 C 0 1 N N R -12.326 2.004 26.260 -9.522 0.834 0.264 C20 LPY 17 LPY C26 C5 C 0 1 N N S -11.873 -0.409 25.714 -9.159 -1.620 -0.027 C26 LPY 18 LPY C29 C6 C 0 1 N N N -12.165 1.737 1.731 17.755 -0.499 -0.100 C29 LPY 19 LPY C30 C7 C 0 1 N N N -11.272 0.725 2.464 16.487 -0.524 0.757 C30 LPY 20 LPY C31 C8 C 0 1 N N N -11.270 1.038 3.974 15.260 -0.359 -0.143 C31 LPY 21 LPY C32 C9 C 0 1 N N N -10.550 -0.100 4.734 13.993 -0.384 0.713 C32 LPY 22 LPY C33 C10 C 0 1 N N N -10.910 -0.027 6.243 12.766 -0.219 -0.186 C33 LPY 23 LPY C34 C11 C 0 1 N N N -9.606 -0.097 7.091 11.499 -0.244 0.670 C34 LPY 24 LPY C35 C12 C 0 1 N N N -9.794 0.715 8.393 10.272 -0.078 -0.229 C35 LPY 25 LPY C36 C13 C 0 1 N N N -8.802 0.212 9.464 9.005 -0.103 0.627 C36 LPY 26 LPY C37 C14 C 0 1 N N N -8.875 1.138 10.720 7.778 0.062 -0.272 C37 LPY 27 LPY C38 C15 C 0 1 N N N -8.225 0.423 11.922 6.510 0.037 0.584 C38 LPY 28 LPY C39 C16 C 0 1 N N N -8.125 1.400 13.114 5.284 0.203 -0.315 C39 LPY 29 LPY C40 C17 C 0 1 N N N -8.098 0.611 14.413 4.016 0.178 0.541 C40 LPY 30 LPY C41 C18 C 0 1 N N R -10.882 0.020 24.641 -7.681 -1.444 0.326 C41 LPY 31 LPY C42 C19 C 0 1 N N N -7.849 1.557 15.578 2.808 0.340 -0.345 C42 LPY 32 LPY C43 C20 C 0 1 N N N -11.200 1.393 24.088 -7.216 -0.052 -0.108 C43 LPY 33 LPY C44 C21 C 0 1 N N R -11.333 2.431 25.184 -8.043 1.011 0.617 C44 LPY 34 LPY C45 C22 C 0 1 N N N -8.289 1.726 17.946 0.461 0.510 -0.721 C45 LPY 35 LPY H1 H1 H 0 1 N N N -12.046 -1.903 26.957 -10.523 -3.102 0.184 H1 LPY 36 LPY H2 H2 H 0 1 N N N -10.719 -1.788 23.916 -7.148 -3.345 -0.124 H2 LPY 37 LPY H3 H3 H 0 1 N N N -10.972 4.835 23.266 -4.953 2.586 -0.919 H3 LPY 38 LPY H4 H4 H 0 1 N N N -10.992 3.242 18.891 -0.856 2.480 0.467 H4 LPY 39 LPY H5 H5 H 0 1 N N N -10.142 3.284 26.470 -8.368 1.512 2.553 H5 LPY 40 LPY H6 H6 H 0 1 N N N -12.906 2.683 27.991 -11.244 1.775 0.763 H6 LPY 41 LPY H7 H7 H 0 1 N N N -13.153 0.880 28.389 -11.731 -1.584 0.614 H7 LPY 42 LPY H8 H8 H 0 1 N N N -8.709 3.644 18.850 -0.904 -0.416 0.665 H8 LPY 43 LPY H9 H9 H 0 1 N N N -10.048 1.442 20.388 -1.944 -0.280 -1.618 H9 LPY 44 LPY H10 H10 H 0 1 N N N -8.253 1.511 20.436 -2.027 1.489 -1.437 H10 LPY 45 LPY H11 H11 H 0 1 N N N -11.060 0.685 27.364 -9.855 -0.666 1.774 H11 LPY 46 LPY H12 H12 H 0 1 N N N -13.331 1.979 25.815 -9.654 0.943 -0.812 H12 LPY 47 LPY H13 H13 H 0 1 N N N -12.857 -0.550 25.243 -9.291 -1.512 -1.104 H13 LPY 48 LPY H14 H14 H 0 1 N N N -12.166 1.513 0.654 17.817 0.452 -0.628 H14 LPY 49 LPY H15 H15 H 0 1 N N N -13.192 1.669 2.120 18.628 -0.617 0.541 H15 LPY 50 LPY H16 H16 H 0 1 N N N -11.777 2.753 1.894 17.721 -1.315 -0.822 H16 LPY 51 LPY H17 H17 H 0 1 N N N -11.660 -0.291 2.301 16.424 -1.476 1.285 H17 LPY 52 LPY H18 H18 H 0 1 N N N -10.246 0.793 2.074 16.520 0.291 1.479 H18 LPY 53 LPY H19 H19 H 0 1 N N N -10.744 1.988 4.151 15.323 0.592 -0.672 H19 LPY 54 LPY H20 H20 H 0 1 N N N -12.307 1.120 4.333 15.227 -1.175 -0.865 H20 LPY 55 LPY H21 H21 H 0 1 N N N -10.870 -1.071 4.328 13.930 -1.335 1.242 H21 LPY 56 LPY H22 H22 H 0 1 N N N -9.462 0.009 4.611 14.026 0.431 1.436 H22 LPY 57 LPY H23 H23 H 0 1 N N N -11.432 0.919 6.450 12.829 0.733 -0.715 H23 LPY 58 LPY H24 H24 H 0 1 N N N -11.564 -0.872 6.505 12.733 -1.034 -0.909 H24 LPY 59 LPY H25 H25 H 0 1 N N N -9.387 -1.146 7.341 11.436 -1.195 1.199 H25 LPY 60 LPY H26 H26 H 0 1 N N N -8.770 0.324 6.514 11.532 0.572 1.393 H26 LPY 61 LPY H27 H27 H 0 1 N N N -9.606 1.780 8.191 10.335 0.873 -0.758 H27 LPY 62 LPY H28 H28 H 0 1 N N N -10.824 0.587 8.759 10.239 -0.894 -0.952 H28 LPY 63 LPY H29 H29 H 0 1 N N N -9.064 -0.817 9.752 8.942 -1.054 1.156 H29 LPY 64 LPY H30 H30 H 0 1 N N N -7.781 0.230 9.055 9.038 0.712 1.349 H30 LPY 65 LPY H31 H31 H 0 1 N N N -8.337 2.076 10.516 7.841 1.013 -0.801 H31 LPY 66 LPY H32 H32 H 0 1 N N N -9.927 1.361 10.951 7.745 -0.753 -0.995 H32 LPY 67 LPY H33 H33 H 0 1 N N N -8.840 -0.443 12.209 6.448 -0.914 1.113 H33 LPY 68 LPY H34 H34 H 0 1 N N N -7.217 0.081 11.643 6.544 0.853 1.306 H34 LPY 69 LPY H35 H35 H 0 1 N N N -7.203 1.993 13.026 5.346 1.154 -0.844 H35 LPY 70 LPY H36 H36 H 0 1 N N N -8.995 2.073 13.111 5.250 -0.613 -1.038 H36 LPY 71 LPY H37 H37 H 0 1 N N N -9.064 0.103 14.553 3.954 -0.774 1.069 H37 LPY 72 LPY H38 H38 H 0 1 N N N -7.293 -0.137 14.370 4.050 0.993 1.263 H38 LPY 73 LPY H39 H39 H 0 1 N N N -9.876 0.045 25.085 -7.549 -1.552 1.402 H39 LPY 74 LPY H40 H40 H 0 1 N N N -12.152 1.338 23.540 -7.347 0.056 -1.184 H40 LPY 75 LPY H41 H41 H 0 1 N N N -11.690 3.370 24.735 -7.712 2.002 0.309 H41 LPY 76 LPY H42 H42 H 0 1 N N N -8.281 0.707 18.361 0.556 1.459 -1.248 H42 LPY 77 LPY H43 H43 H 0 1 N N N -7.261 2.115 17.911 0.460 -0.308 -1.442 H43 LPY 78 # # 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 LPY C29 C30 SING N N 1 LPY C30 C31 SING N N 2 LPY C31 C32 SING N N 3 LPY C32 C33 SING N N 4 LPY C33 C34 SING N N 5 LPY C34 C35 SING N N 6 LPY C35 C36 SING N N 7 LPY C36 C37 SING N N 8 LPY C37 C38 SING N N 9 LPY C38 C39 SING N N 10 LPY C39 C40 SING N N 11 LPY C40 C42 SING N N 12 LPY C42 O7 DOUB N N 13 LPY C42 O9 SING N N 14 LPY O9 C45 SING N N 15 LPY C45 C15 SING N N 16 LPY O8 C15 SING N N 17 LPY C15 C16 SING N N 18 LPY C16 O10 SING N N 19 LPY O10 P SING N N 20 LPY O5 P DOUB N N 21 LPY P O3 SING N N 22 LPY P O4 SING N N 23 LPY O3 C43 SING N N 24 LPY O2 C41 SING N N 25 LPY C43 C41 SING N N 26 LPY C43 C44 SING N N 27 LPY C41 C26 SING N N 28 LPY C44 O11 SING N N 29 LPY C44 C20 SING N N 30 LPY C26 O1 SING N N 31 LPY C26 C17 SING N N 32 LPY C20 C17 SING N N 33 LPY C20 O12 SING N N 34 LPY C17 O13 SING N N 35 LPY O1 H1 SING N N 36 LPY O2 H2 SING N N 37 LPY O4 H3 SING N N 38 LPY O8 H4 SING N N 39 LPY O11 H5 SING N N 40 LPY O12 H6 SING N N 41 LPY O13 H7 SING N N 42 LPY C15 H8 SING N N 43 LPY C16 H9 SING N N 44 LPY C16 H10 SING N N 45 LPY C17 H11 SING N N 46 LPY C20 H12 SING N N 47 LPY C26 H13 SING N N 48 LPY C29 H14 SING N N 49 LPY C29 H15 SING N N 50 LPY C29 H16 SING N N 51 LPY C30 H17 SING N N 52 LPY C30 H18 SING N N 53 LPY C31 H19 SING N N 54 LPY C31 H20 SING N N 55 LPY C32 H21 SING N N 56 LPY C32 H22 SING N N 57 LPY C33 H23 SING N N 58 LPY C33 H24 SING N N 59 LPY C34 H25 SING N N 60 LPY C34 H26 SING N N 61 LPY C35 H27 SING N N 62 LPY C35 H28 SING N N 63 LPY C36 H29 SING N N 64 LPY C36 H30 SING N N 65 LPY C37 H31 SING N N 66 LPY C37 H32 SING N N 67 LPY C38 H33 SING N N 68 LPY C38 H34 SING N N 69 LPY C39 H35 SING N N 70 LPY C39 H36 SING N N 71 LPY C40 H37 SING N N 72 LPY C40 H38 SING N N 73 LPY C41 H39 SING N N 74 LPY C43 H40 SING N N 75 LPY C44 H41 SING N N 76 LPY C45 H42 SING N N 77 LPY C45 H43 SING N N 78 # # 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 LPY SMILES ACDLabs 12.01 "P(OC1C(O)C(O)C(O)C(O)C1O)(O)(=O)OCC(O)COC(=O)CCCCCCCCCCCC" LPY InChI InChI 1.03 "InChI=1S/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/t15-,17-,18-,19+,20-,21-,22-/m1/s1" LPY InChIKey InChI 1.03 QGSQXOJTKFYHRK-FBYKMOGESA-N LPY SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" LPY SMILES CACTVS 3.385 "CCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O" LPY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O" LPY SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)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 LPY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate" LPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R)-2-oxidanyl-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] tridecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LPY "Create component" 2015-01-22 PDBJ LPY "Other modification" 2015-05-07 PDBJ LPY "Modify synonyms" 2015-05-24 PDBJ LPY "Initial release" 2015-07-15 RCSB LPY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LPY _pdbx_chem_comp_synonyms.name sn-1-tridecanoyl-phosphatidylinositol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##