data_6PE # _chem_comp.id 6PE _chem_comp.name 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H33 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-08-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 410.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1U50 _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 6PE O1 O1 O -1 1 N N N 12.172 30.005 10.162 -0.639 3.387 -0.421 O1 6PE 1 6PE O2 O2 O 0 1 N N N 10.470 28.170 11.282 1.368 2.879 -1.864 O2 6PE 2 6PE P1 P1 P 0 1 N N N 11.786 28.369 10.260 0.605 2.484 -0.580 P1 6PE 3 6PE O3 O3 O 0 1 N N N 11.451 27.728 8.776 0.142 0.946 -0.682 O3 6PE 4 6PE C1 C1 C 0 1 N N N 10.176 28.069 8.258 -0.799 0.868 -1.755 C1 6PE 5 6PE C2 C2 C 0 1 N N R 9.438 27.017 7.473 -1.281 -0.576 -1.907 C2 6PE 6 6PE C3 C3 C 0 1 N N N 8.849 27.727 6.266 -0.075 -1.500 -2.085 C3 6PE 7 6PE O4 O4 O 0 1 N N N 9.690 28.600 5.455 0.847 -1.311 -0.980 O4 6PE 8 6PE C4 C4 C 0 1 N N N 9.832 28.423 4.029 1.984 -2.022 -0.926 C4 6PE 9 6PE O5 O5 O 0 1 N N N 11.133 28.594 3.573 2.240 -2.820 -1.797 O5 6PE 10 6PE C5 C5 C 0 1 N N N 8.710 28.092 3.075 2.942 -1.826 0.221 C5 6PE 11 6PE C6 C6 C 0 1 N N N 7.984 29.371 2.610 4.148 -2.750 0.043 C6 6PE 12 6PE C7 C7 C 0 1 N N N 7.389 30.299 3.685 5.120 -2.551 1.208 C7 6PE 13 6PE C8 C8 C 0 1 N N N 7.936 31.748 3.708 6.326 -3.476 1.029 C8 6PE 14 6PE C9 C9 C 0 1 N N N 9.477 31.920 3.570 7.298 -3.276 2.194 C9 6PE 15 6PE O6 O6 O 0 1 N N N 10.306 25.982 6.960 -2.019 -0.967 -0.719 O6 6PE 16 6PE C10 C10 C 0 1 N N N 9.919 24.588 6.684 -3.345 -0.768 -0.657 C10 6PE 17 6PE O7 O7 O 0 1 N N N 8.587 24.072 6.968 -3.925 -0.263 -1.590 O7 6PE 18 6PE C11 C11 C 0 1 N N N 10.956 23.650 6.075 -4.111 -1.174 0.575 C11 6PE 19 6PE C12 C12 C 0 1 N N N 11.151 22.368 6.887 -5.593 -0.839 0.388 C12 6PE 20 6PE C13 C13 C 0 1 N N N 11.881 21.219 6.189 -6.371 -1.251 1.640 C13 6PE 21 6PE C14 C14 C 0 1 N N N 13.243 20.880 6.791 -7.852 -0.917 1.453 C14 6PE 22 6PE C15 C15 C 0 1 N N N 13.183 20.327 8.213 -8.630 -1.329 2.704 C15 6PE 23 6PE O8 O8 O 0 1 N N N 13.095 27.563 10.884 1.570 2.671 0.696 O8 6PE 24 6PE C16 C16 C 0 1 N N N 13.262 27.555 12.313 1.849 4.068 0.801 C16 6PE 25 6PE C17 C17 C 0 1 N N N 13.977 26.251 12.649 2.767 4.315 2.001 C17 6PE 26 6PE N1 N1 N 0 1 N N N 13.443 25.536 13.786 4.067 3.676 1.762 N1 6PE 27 6PE H1 H1 H 0 1 N N N 10.318 28.977 7.636 -0.322 1.191 -2.681 H1 6PE 28 6PE H2 H2 H 0 1 N N N 9.561 28.403 9.120 -1.650 1.515 -1.540 H2 6PE 29 6PE H3 H3 H 0 1 N N N 8.723 26.506 8.134 -1.930 -0.652 -2.779 H3 6PE 30 6PE H4 H4 H 0 1 N N N 8.421 26.968 5.579 0.428 -1.264 -3.023 H4 6PE 31 6PE H5 H5 H 0 1 N N N 7.984 28.337 6.597 -0.412 -2.537 -2.104 H5 6PE 32 6PE H6 H6 H 0 1 N N N 7.997 27.394 3.561 2.439 -2.062 1.159 H6 6PE 33 6PE H7 H7 H 0 1 N N N 9.110 27.532 2.205 3.278 -0.789 0.240 H7 6PE 34 6PE H8 H8 H 0 1 N N N 8.688 29.964 1.989 4.651 -2.514 -0.895 H8 6PE 35 6PE H9 H9 H 0 1 N N N 7.169 29.074 1.917 3.811 -3.787 0.024 H9 6PE 36 6PE H10 H10 H 0 1 N N N 7.543 29.838 4.680 4.617 -2.787 2.145 H10 6PE 37 6PE H11 H11 H 0 1 N N N 6.285 30.333 3.551 5.456 -1.515 1.227 H11 6PE 38 6PE H12 H12 H 0 1 N N N 7.440 32.326 2.901 6.829 -3.240 0.092 H12 6PE 39 6PE H13 H13 H 0 1 N N N 7.609 32.235 4.652 5.989 -4.512 1.010 H13 6PE 40 6PE H14 H14 H 0 1 N N N 9.997 31.305 4.332 7.634 -2.240 2.213 H14 6PE 41 6PE H15 H15 H 0 1 N N N 9.805 31.598 2.560 6.795 -3.512 3.131 H15 6PE 42 6PE H16 H16 H 0 1 N N N 9.752 32.985 3.715 8.157 -3.935 2.067 H16 6PE 43 6PE H17 H17 H 0 1 N N N 11.924 24.181 5.975 -3.999 -2.246 0.737 H17 6PE 44 6PE H18 H18 H 0 1 N N N 10.660 23.393 5.036 -3.723 -0.633 1.439 H18 6PE 45 6PE H19 H19 H 0 1 N N N 11.696 22.621 7.819 -5.706 0.233 0.227 H19 6PE 46 6PE H20 H20 H 0 1 N N N 10.157 22.006 7.222 -5.981 -1.380 -0.475 H20 6PE 47 6PE H21 H21 H 0 1 N N N 12.007 21.465 5.113 -6.258 -2.323 1.801 H21 6PE 48 6PE H22 H22 H 0 1 N N N 11.239 20.314 6.203 -5.982 -0.711 2.503 H22 6PE 49 6PE H23 H23 H 0 1 N N N 13.762 20.148 6.134 -7.965 0.155 1.291 H23 6PE 50 6PE H24 H24 H 0 1 N N N 13.887 21.784 6.775 -8.240 -1.457 0.589 H24 6PE 51 6PE H25 H25 H 0 1 N N N 12.360 19.586 8.299 -8.517 -2.401 2.866 H25 6PE 52 6PE H26 H26 H 0 1 N N N 14.143 19.830 8.468 -8.241 -0.789 3.568 H26 6PE 53 6PE H27 H27 H 0 1 N N N 13.001 21.152 8.934 -9.685 -1.091 2.571 H27 6PE 54 6PE H28 H28 H 0 1 N N N 13.830 28.451 12.641 2.341 4.410 -0.109 H28 6PE 55 6PE H29 H29 H 0 1 N N N 12.275 27.640 12.816 0.917 4.616 0.938 H29 6PE 56 6PE H30 H30 H 0 1 N N N 15.054 26.439 12.842 2.908 5.388 2.135 H30 6PE 57 6PE H31 H31 H 0 1 N N N 13.957 25.563 11.778 2.313 3.894 2.898 H31 6PE 58 6PE H32 H32 H 0 1 N N N 14.126 25.627 14.644 4.636 3.864 2.574 H32 6PE 59 6PE H33 H33 H 0 1 N N N 12.461 25.951 14.066 3.903 2.680 1.748 H33 6PE 60 # 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 6PE O1 P1 SING N N 1 6PE O2 P1 DOUB N N 2 6PE P1 O3 SING N N 3 6PE P1 O8 SING N N 4 6PE O3 C1 SING N N 5 6PE C1 C2 SING N N 6 6PE C1 H1 SING N N 7 6PE C1 H2 SING N N 8 6PE C2 C3 SING N N 9 6PE C2 O6 SING N N 10 6PE C2 H3 SING N N 11 6PE C3 O4 SING N N 12 6PE C3 H4 SING N N 13 6PE C3 H5 SING N N 14 6PE O4 C4 SING N N 15 6PE C4 O5 DOUB N N 16 6PE C4 C5 SING N N 17 6PE C5 C6 SING N N 18 6PE C5 H6 SING N N 19 6PE C5 H7 SING N N 20 6PE C6 C7 SING N N 21 6PE C6 H8 SING N N 22 6PE C6 H9 SING N N 23 6PE C7 C8 SING N N 24 6PE C7 H10 SING N N 25 6PE C7 H11 SING N N 26 6PE C8 C9 SING N N 27 6PE C8 H12 SING N N 28 6PE C8 H13 SING N N 29 6PE C9 H14 SING N N 30 6PE C9 H15 SING N N 31 6PE C9 H16 SING N N 32 6PE O6 C10 SING N N 33 6PE C10 O7 DOUB N N 34 6PE C10 C11 SING N N 35 6PE C11 C12 SING N N 36 6PE C11 H17 SING N N 37 6PE C11 H18 SING N N 38 6PE C12 C13 SING N N 39 6PE C12 H19 SING N N 40 6PE C12 H20 SING N N 41 6PE C13 C14 SING N N 42 6PE C13 H21 SING N N 43 6PE C13 H22 SING N N 44 6PE C14 C15 SING N N 45 6PE C14 H23 SING N N 46 6PE C14 H24 SING N N 47 6PE C15 H25 SING N N 48 6PE C15 H26 SING N N 49 6PE C15 H27 SING N N 50 6PE O8 C16 SING N N 51 6PE C16 C17 SING N N 52 6PE C16 H28 SING N N 53 6PE C16 H29 SING N N 54 6PE C17 N1 SING N N 55 6PE C17 H30 SING N N 56 6PE C17 H31 SING N N 57 6PE N1 H32 SING N N 58 6PE N1 H33 SING N N 59 # 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 6PE SMILES ACDLabs 10.04 "O=C(OCC(OC(=O)CCCCC)COP([O-])(=O)OCCN)CCCCC" 6PE SMILES_CANONICAL CACTVS 3.341 "CCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCCN)OC(=O)CCCCC" 6PE SMILES CACTVS 3.341 "CCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCCN)OC(=O)CCCCC" 6PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)OC(=O)CCCCC" 6PE SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)OCC(COP(=O)([O-])OCCN)OC(=O)CCCCC" 6PE InChI InChI 1.03 "InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/p-1/t15-/m1/s1" 6PE InChIKey InChI 1.03 PELYUHWUVHDSSU-OAHLLOKOSA-M # 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 6PE "SYSTEMATIC NAME" ACDLabs 10.04 "2-aminoethyl (2R)-2,3-bis(hexanoyloxy)propyl phosphate" 6PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethyl [(2R)-2,3-di(hexanoyloxy)propyl] 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 6PE "Create component" 2004-08-02 RCSB 6PE "Modify descriptor" 2011-06-04 RCSB #