data_44E # _chem_comp.id 44E _chem_comp.name "(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-03 _chem_comp.pdbx_modified_date 2016-01-29 _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 368.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 44E _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4XCN _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 44E O13 O1 O 0 1 N N N -94.193 59.409 -32.437 -1.854 -2.523 1.682 O13 44E 1 44E P P1 P 0 1 N N N -94.587 58.595 -33.647 -0.770 -2.913 0.557 P 44E 2 44E O14 O2 O 0 1 N N N -94.233 57.145 -33.416 0.480 -3.655 1.250 O14 44E 3 44E O12 O3 O 0 1 N N N -93.819 59.085 -34.850 -1.392 -3.818 -0.435 O12 44E 4 44E O11 O4 O 0 1 N N N -96.152 58.733 -33.879 -0.259 -1.577 -0.182 O11 44E 5 44E C1 C1 C 0 1 N N N -96.623 59.660 -34.832 0.631 -1.598 -1.300 C1 44E 6 44E C2 C2 C 0 1 N N R -98.096 60.007 -34.643 0.911 -0.164 -1.755 C2 44E 7 44E O21 O5 O 0 1 N N N -98.230 61.238 -33.868 1.627 0.544 -0.709 O21 44E 8 44E C21 C3 C 0 1 N N N -99.194 62.072 -34.281 2.967 0.488 -0.742 C21 44E 9 44E O22 O6 O 0 1 N N N -99.553 62.056 -35.444 3.525 -0.132 -1.616 O22 44E 10 44E C22 C4 C 0 1 N N N -99.229 63.363 -33.496 3.777 1.199 0.311 C22 44E 11 44E C23 C5 C 0 1 N N N -99.714 64.509 -34.353 5.268 0.977 0.045 C23 44E 12 44E C3 C6 C 0 1 N N N -98.949 58.891 -34.042 -0.412 0.549 -2.041 C3 44E 13 44E O31 O7 O 0 1 N N N -99.048 58.971 -32.601 -1.267 0.470 -0.870 O31 44E 14 44E C31 C7 C 0 1 N N N -100.035 59.698 -32.061 -2.474 1.051 -0.956 C31 44E 15 44E O32 O8 O 0 1 N N N -99.978 60.119 -30.924 -2.805 1.607 -1.977 O32 44E 16 44E C32 C8 C 0 1 N N N -101.413 59.455 -32.645 -3.416 1.010 0.220 C32 44E 17 44E C33 C9 C 0 1 N N N -102.369 60.570 -32.255 -4.712 1.739 -0.140 C33 44E 18 44E C34 C10 C 0 1 N N N -103.430 60.150 -31.255 -5.668 1.697 1.054 C34 44E 19 44E C35 C11 C 0 1 N N N -103.717 61.227 -30.224 -6.964 2.427 0.695 C35 44E 20 44E C36 C12 C 0 1 N N N -105.155 61.708 -30.242 -7.920 2.385 1.889 C36 44E 21 44E H1 H1 H 0 1 N N N -93.545 60.057 -32.688 -2.206 -3.281 2.168 H1 44E 22 44E H2 H2 H 0 1 N N N -93.609 56.862 -34.074 0.937 -3.119 1.913 H2 44E 23 44E H3 H3 H 0 1 N N N -96.489 59.230 -35.836 1.566 -2.077 -1.012 H3 44E 24 44E H4 H4 H 0 1 N N N -96.031 60.583 -34.746 0.173 -2.155 -2.118 H4 44E 25 44E H5 H5 H 0 1 N N N -98.502 60.206 -35.646 1.517 -0.183 -2.661 H5 44E 26 44E H6 H6 H 0 1 N N N -98.216 63.590 -33.133 3.558 2.266 0.280 H6 44E 27 44E H7 H7 H 0 1 N N N -99.908 63.244 -32.639 3.522 0.804 1.294 H7 44E 28 44E H8 H8 H 0 1 N N N -100.221 64.369 -35.319 5.487 -0.090 0.076 H8 44E 29 44E H9 H9 H 0 1 N N N -99.959 65.503 -33.951 5.524 1.372 -0.939 H9 44E 30 44E H11 H11 H 0 1 N N N -99.961 58.955 -34.467 -0.217 1.594 -2.279 H11 44E 31 44E H12 H12 H 0 1 N N N -98.500 57.923 -34.310 -0.908 0.070 -2.885 H12 44E 32 44E H13 H13 H 0 1 N N N -101.801 58.498 -32.266 -3.640 -0.027 0.469 H13 44E 33 44E H14 H14 H 0 1 N N N -101.337 59.412 -33.742 -2.950 1.497 1.076 H14 44E 34 44E H15 H15 H 0 1 N N N -101.783 61.390 -31.814 -4.488 2.776 -0.389 H15 44E 35 44E H16 H16 H 0 1 N N N -102.873 60.928 -33.165 -5.178 1.252 -0.996 H16 44E 36 44E H17 H17 H 0 1 N N N -104.359 59.927 -31.800 -5.892 0.660 1.304 H17 44E 37 44E H18 H18 H 0 1 N N N -103.084 59.245 -30.733 -5.202 2.185 1.910 H18 44E 38 44E H19 H19 H 0 1 N N N -103.497 60.822 -29.225 -6.740 3.464 0.445 H19 44E 39 44E H20 H20 H 0 1 N N N -103.059 62.086 -30.424 -7.430 1.939 -0.161 H20 44E 40 44E H21 H21 H 0 1 N N N -105.292 62.484 -29.474 -7.454 2.873 2.745 H21 44E 41 44E H22 H22 H 0 1 N N N -105.389 62.127 -31.232 -8.844 2.905 1.633 H22 44E 42 44E H23 H23 H 0 1 N N N -105.827 60.862 -30.033 -8.144 1.348 2.138 H23 44E 43 44E C4 C13 C 0 1 N N N ? ? ? 6.090 1.699 1.114 C4 44E 44 44E C5 C14 C 0 1 N N N ? ? ? 7.580 1.477 0.847 C5 44E 45 44E C6 C15 C 0 1 N N N ? ? ? 8.403 2.199 1.917 C6 44E 46 44E H10 H10 H 0 1 N N N ? ? ? 5.871 2.766 1.082 H10 44E 47 44E H24 H24 H 0 1 N N N ? ? ? 5.834 1.304 2.097 H24 44E 48 44E H25 H25 H 0 1 N N N ? ? ? 7.800 0.410 0.879 H25 44E 49 44E H26 H26 H 0 1 N N N ? ? ? 7.836 1.872 -0.136 H26 44E 50 44E H27 H27 H 0 1 N N N ? ? ? 9.464 2.041 1.727 H27 44E 51 44E H28 H28 H 0 1 N N N ? ? ? 8.183 3.266 1.885 H28 44E 52 44E H29 H29 H 0 1 N N N ? ? ? 8.147 1.804 2.900 H29 44E 53 # 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 44E O22 C21 DOUB N N 1 44E O12 P DOUB N N 2 44E C1 C2 SING N N 3 44E C1 O11 SING N N 4 44E C2 C3 SING N N 5 44E C2 O21 SING N N 6 44E C23 C22 SING N N 7 44E C21 O21 SING N N 8 44E C21 C22 SING N N 9 44E C3 O31 SING N N 10 44E O11 P SING N N 11 44E P O14 SING N N 12 44E P O13 SING N N 13 44E C32 C33 SING N N 14 44E C32 C31 SING N N 15 44E O31 C31 SING N N 16 44E C33 C34 SING N N 17 44E C31 O32 DOUB N N 18 44E C34 C35 SING N N 19 44E C36 C35 SING N N 20 44E O13 H1 SING N N 21 44E O14 H2 SING N N 22 44E C1 H3 SING N N 23 44E C1 H4 SING N N 24 44E C2 H5 SING N N 25 44E C22 H6 SING N N 26 44E C22 H7 SING N N 27 44E C23 H8 SING N N 28 44E C23 H9 SING N N 29 44E C3 H11 SING N N 30 44E C3 H12 SING N N 31 44E C32 H13 SING N N 32 44E C32 H14 SING N N 33 44E C33 H15 SING N N 34 44E C33 H16 SING N N 35 44E C34 H17 SING N N 36 44E C34 H18 SING N N 37 44E C35 H19 SING N N 38 44E C35 H20 SING N N 39 44E C36 H21 SING N N 40 44E C36 H22 SING N N 41 44E C36 H23 SING N N 42 44E C23 C4 SING N N 43 44E C4 C5 SING N N 44 44E C5 C6 SING N N 45 44E C4 H10 SING N N 46 44E C4 H24 SING N N 47 44E C5 H25 SING N N 48 44E C5 H26 SING N N 49 44E C6 H27 SING N N 50 44E C6 H28 SING N N 51 44E C6 H29 SING N N 52 # 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 44E SMILES ACDLabs 12.01 "O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC" 44E InChI InChI 1.03 "InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1" 44E InChIKey InChI 1.03 SFZZRGHNPILUOD-CYBMUJFWSA-N 44E SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC" 44E SMILES CACTVS 3.385 "CCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCC" 44E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC" 44E SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCC(=O)OCC(COP(=O)(O)O)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 44E "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate" 44E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R)-2-hexanoyloxy-3-phosphonooxy-propyl] hexanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 44E "Create component" 2015-02-03 RCSB 44E "Initial release" 2016-02-03 RCSB #