data_HXG # _chem_comp.id HXG _chem_comp.name "1,2-dihexanoyl-sn-glycero-3-phosphocholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H41 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-07-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 454.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXG _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 4TSO _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 HXG CAA C1 C 0 1 N N N -88.018 78.553 51.942 10.304 -0.944 0.670 CAA HXG 1 HXG CAJ C2 C 0 1 N N N -86.575 78.097 51.947 9.066 -1.702 0.187 CAJ HXG 2 HXG CAL C3 C 0 1 N N N -85.686 79.318 51.745 7.809 -0.907 0.548 CAL HXG 3 HXG CAN C4 C 0 1 N N N -84.259 78.895 51.337 6.571 -1.665 0.065 CAN HXG 4 HXG CAQ C5 C 0 1 N N N -83.198 79.520 52.274 5.314 -0.871 0.425 CAQ HXG 5 HXG CAZ C6 C 0 1 N N N -81.986 80.110 51.520 4.094 -1.617 -0.051 CAZ HXG 6 HXG OAF O1 O 0 1 N N N -82.126 80.551 50.381 4.218 -2.676 -0.620 OAF HXG 7 HXG OAV O2 O 0 1 N N N -80.782 80.150 52.206 2.871 -1.106 0.158 OAV HXG 8 HXG CAT C7 C 0 1 N N N -80.904 80.579 53.591 1.742 -1.879 -0.328 CAT HXG 9 HXG CBB C8 C 0 1 N N R -79.629 81.237 54.170 0.441 -1.143 -0.001 CBB HXG 10 HXG OAY O3 O 0 1 N N N -80.060 82.149 55.192 0.395 0.108 -0.737 OAY HXG 11 HXG CBA C9 C 0 1 N N N -80.401 81.598 56.408 0.918 1.188 -0.137 CBA HXG 12 HXG OAG O4 O 0 1 N N N -80.893 80.482 56.555 1.399 1.092 0.968 OAG HXG 13 HXG CAR C10 C 0 1 N N N -80.020 82.440 57.606 0.906 2.521 -0.840 CAR HXG 14 HXG CAO C11 C 0 1 N N N -81.009 82.229 58.750 1.558 3.576 0.056 CAO HXG 15 HXG CAM C12 C 0 1 N N N -82.423 82.034 58.205 1.546 4.929 -0.658 CAM HXG 16 HXG CAK C13 C 0 1 N N N -83.301 82.337 59.406 2.198 5.984 0.238 CAK HXG 17 HXG CAB C14 C 0 1 N N N -84.693 81.798 59.048 2.186 7.338 -0.475 CAB HXG 18 HXG CAU C15 C 0 1 N N N -78.666 80.222 54.778 -0.752 -2.014 -0.400 CAU HXG 19 HXG OAX O5 O 0 1 N N N -77.481 80.287 53.979 -1.964 -1.378 0.011 OAX HXG 20 HXG PBD P1 P 0 1 N N N -75.935 80.402 54.590 -3.420 -2.015 -0.248 PBD HXG 21 HXG OAI O6 O 0 1 N N N -75.446 78.921 54.930 -3.469 -3.381 0.321 OAI HXG 22 HXG OAH O7 O 0 1 N N N -75.835 81.312 55.773 -3.703 -2.083 -1.832 OAH HXG 23 HXG OAW O8 O 0 1 N N N -75.082 80.879 53.270 -4.540 -1.099 0.458 OAW HXG 24 HXG CAP C16 C 0 1 N N N -74.412 79.880 52.561 -5.924 -1.454 0.498 CAP HXG 25 HXG CAS C17 C 0 1 N N N -73.337 80.571 51.747 -6.707 -0.369 1.240 CAS HXG 26 HXG NBC N1 N 1 1 N N N -72.119 80.745 52.601 -6.680 0.875 0.460 NBC HXG 27 HXG CAD C18 C 0 1 N N N -71.642 79.450 53.151 -7.169 0.611 -0.900 CAD HXG 28 HXG CAE C19 C 0 1 N N N -72.373 81.692 53.716 -7.541 1.876 1.104 CAE HXG 29 HXG CAC C20 C 0 1 N N N -71.034 81.283 51.754 -5.303 1.382 0.395 CAC HXG 30 HXG H1 H1 H 0 1 N N N -88.678 77.685 52.087 10.253 -0.816 1.752 H1 HXG 31 HXG H2 H2 H 0 1 N N N -88.177 79.274 52.757 11.200 -1.510 0.414 H2 HXG 32 HXG H3 H3 H 0 1 N N N -88.248 79.032 50.979 10.342 0.034 0.190 H3 HXG 33 HXG H4 H4 H 0 1 N N N -86.410 77.378 51.131 9.117 -1.829 -0.894 H4 HXG 34 HXG H5 H5 H 0 1 N N N -86.339 77.620 52.910 9.028 -2.679 0.667 H5 HXG 35 HXG H6 H6 H 0 1 N N N -85.638 79.889 52.684 7.758 -0.780 1.629 H6 HXG 36 HXG H7 H7 H 0 1 N N N -86.115 79.950 50.953 7.847 0.071 0.068 H7 HXG 37 HXG H8 H8 H 0 1 N N N -84.182 77.799 51.389 6.622 -1.793 -1.017 H8 HXG 38 HXG H9 H9 H 0 1 N N N -84.067 79.228 50.306 6.533 -2.643 0.545 H9 HXG 39 HXG H10 H10 H 0 1 N N N -83.675 80.325 52.853 5.262 -0.743 1.507 H10 HXG 40 HXG H11 H11 H 0 1 N N N -82.836 78.740 52.960 5.352 0.107 -0.055 H11 HXG 41 HXG H12 H12 H 0 1 N N N -81.726 81.307 53.655 1.826 -2.007 -1.407 H12 HXG 42 HXG H13 H13 H 0 1 N N N -81.146 79.698 54.204 1.737 -2.857 0.154 H13 HXG 43 HXG H14 H14 H 0 1 N N N -79.115 81.782 53.365 0.399 -0.937 1.069 H14 HXG 44 HXG H15 H15 H 0 1 N N N -79.012 82.154 57.942 1.462 2.444 -1.774 H15 HXG 45 HXG H16 H16 H 0 1 N N N -80.023 83.501 57.317 -0.123 2.811 -1.052 H16 HXG 46 HXG H17 H17 H 0 1 N N N -80.715 81.337 59.323 1.003 3.653 0.991 H17 HXG 47 HXG H18 H18 H 0 1 N N N -80.993 83.109 59.409 2.588 3.286 0.269 H18 HXG 48 HXG H19 H19 H 0 1 N N N -82.628 82.732 57.380 2.102 4.852 -1.592 H19 HXG 49 HXG H20 H20 H 0 1 N N N -82.573 81.001 57.857 0.517 5.219 -0.870 H20 HXG 50 HXG H21 H21 H 0 1 N N N -82.913 81.832 60.303 1.643 6.061 1.173 H21 HXG 51 HXG H22 H22 H 0 1 N N N -83.344 83.421 59.586 3.228 5.695 0.451 H22 HXG 52 HXG H23 H23 H 0 1 N N N -85.385 81.986 59.882 2.651 8.089 0.163 H23 HXG 53 HXG H24 H24 H 0 1 N N N -85.061 82.306 58.144 2.742 7.260 -1.410 H24 HXG 54 HXG H25 H25 H 0 1 N N N -84.630 80.716 58.861 1.157 7.627 -0.688 H25 HXG 55 HXG H26 H26 H 0 1 N N N -79.099 79.212 54.740 -0.760 -2.146 -1.482 H26 HXG 56 HXG H27 H27 H 0 1 N N N -78.440 80.485 55.822 -0.670 -2.987 0.085 H27 HXG 57 HXG H28 H28 H 0 1 N N N -75.494 80.829 56.517 -3.686 -1.222 -2.272 H28 HXG 58 HXG H29 H29 H 0 1 N N N -75.112 79.353 51.896 -6.305 -1.546 -0.519 H29 HXG 59 HXG H30 H30 H 0 1 N N N -73.957 79.161 53.258 -6.040 -2.405 1.017 H30 HXG 60 HXG H31 H31 H 0 1 N N N -73.088 79.958 50.868 -7.740 -0.693 1.372 H31 HXG 61 HXG H32 H32 H 0 1 N N N -73.700 81.555 51.416 -6.253 -0.196 2.216 H32 HXG 62 HXG H33 H33 H 0 1 N N N -70.749 79.621 53.770 -8.191 0.234 -0.852 H33 HXG 63 HXG H34 H34 H 0 1 N N N -72.434 78.999 53.767 -7.149 1.534 -1.479 H34 HXG 64 HXG H35 H35 H 0 1 N N N -71.390 78.771 52.323 -6.530 -0.132 -1.378 H35 HXG 65 HXG H36 H36 H 0 1 N N N -71.462 81.798 54.323 -7.178 2.072 2.113 H36 HXG 66 HXG H37 H37 H 0 1 N N N -72.657 82.673 53.307 -7.521 2.799 0.525 H37 HXG 67 HXG H38 H38 H 0 1 N N N -73.189 81.307 54.345 -8.563 1.499 1.152 H38 HXG 68 HXG H39 H39 H 0 1 N N N -70.127 81.419 52.362 -4.708 0.736 -0.250 H39 HXG 69 HXG H40 H40 H 0 1 N N N -70.824 80.579 50.936 -5.307 2.395 -0.009 H40 HXG 70 HXG H41 H41 H 0 1 N N N -71.343 82.252 51.334 -4.872 1.393 1.396 H41 HXG 71 # # 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 HXG OAF CAZ DOUB N N 1 HXG CAN CAL SING N N 2 HXG CAN CAQ SING N N 3 HXG CAZ OAV SING N N 4 HXG CAZ CAQ SING N N 5 HXG CAL CAJ SING N N 6 HXG CAS CAP SING N N 7 HXG CAS NBC SING N N 8 HXG CAC NBC SING N N 9 HXG CAA CAJ SING N N 10 HXG OAV CAT SING N N 11 HXG CAP OAW SING N N 12 HXG NBC CAD SING N N 13 HXG NBC CAE SING N N 14 HXG OAW PBD SING N N 15 HXG CAT CBB SING N N 16 HXG OAX PBD SING N N 17 HXG OAX CAU SING N N 18 HXG CBB CAU SING N N 19 HXG CBB OAY SING N N 20 HXG PBD OAI DOUB N N 21 HXG PBD OAH SING N N 22 HXG OAY CBA SING N N 23 HXG CBA OAG DOUB N N 24 HXG CBA CAR SING N N 25 HXG CAR CAO SING N N 26 HXG CAM CAO SING N N 27 HXG CAM CAK SING N N 28 HXG CAB CAK SING N N 29 HXG CAA H1 SING N N 30 HXG CAA H2 SING N N 31 HXG CAA H3 SING N N 32 HXG CAJ H4 SING N N 33 HXG CAJ H5 SING N N 34 HXG CAL H6 SING N N 35 HXG CAL H7 SING N N 36 HXG CAN H8 SING N N 37 HXG CAN H9 SING N N 38 HXG CAQ H10 SING N N 39 HXG CAQ H11 SING N N 40 HXG CAT H12 SING N N 41 HXG CAT H13 SING N N 42 HXG CBB H14 SING N N 43 HXG CAR H15 SING N N 44 HXG CAR H16 SING N N 45 HXG CAO H17 SING N N 46 HXG CAO H18 SING N N 47 HXG CAM H19 SING N N 48 HXG CAM H20 SING N N 49 HXG CAK H21 SING N N 50 HXG CAK H22 SING N N 51 HXG CAB H23 SING N N 52 HXG CAB H24 SING N N 53 HXG CAB H25 SING N N 54 HXG CAU H26 SING N N 55 HXG CAU H27 SING N N 56 HXG OAH H28 SING N N 57 HXG CAP H29 SING N N 58 HXG CAP H30 SING N N 59 HXG CAS H31 SING N N 60 HXG CAS H32 SING N N 61 HXG CAD H33 SING N N 62 HXG CAD H34 SING N N 63 HXG CAD H35 SING N N 64 HXG CAE H36 SING N N 65 HXG CAE H37 SING N N 66 HXG CAE H38 SING N N 67 HXG CAC H39 SING N N 68 HXG CAC H40 SING N N 69 HXG CAC H41 SING N N 70 # # 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 HXG SMILES ACDLabs 12.01 "O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC" HXG InChI InChI 1.03 "InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1" HXG InChIKey InChI 1.03 DVZARZBAWHITHR-GOSISDBHSA-O HXG SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC" HXG SMILES CACTVS 3.385 "CCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC" HXG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC" HXG SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC" # # 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 HXG "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide" HXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HXG "Create component" 2014-07-09 PDBJ HXG "Modify descriptor" 2014-09-05 RCSB HXG "Initial release" 2015-03-04 RCSB HXG "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HXG _pdbx_chem_comp_synonyms.name "(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##