data_3PK # _chem_comp.id 3PK _chem_comp.name "(2S)-1-(pentanoyloxy)propan-2-yl hexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-08 _chem_comp.pdbx_modified_date 2013-10-11 _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 258.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PK _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 3PIK _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 3PK CA1 CA1 C 0 1 N N N -21.526 11.433 72.654 3.227 -0.296 0.272 CA1 3PK 1 3PK OA1 OA1 O 0 1 N N N -21.354 12.536 73.170 3.639 -0.737 1.319 OA1 3PK 2 3PK CA2 CA2 C 0 1 N N N -21.846 10.251 73.528 4.088 0.632 -0.545 CA2 3PK 3 3PK CA3 CA3 C 0 1 N N N -20.832 9.152 73.645 5.423 0.851 0.169 CA3 3PK 4 3PK CA4 CA4 C 0 1 N N N -20.829 8.289 74.877 6.297 1.793 -0.661 CA4 3PK 5 3PK CA5 CA5 C 0 1 N N N -20.113 8.807 76.062 7.632 2.013 0.054 CA5 3PK 6 3PK CB1 CB1 C 0 1 N N N -17.546 10.999 71.083 -2.227 -0.697 0.020 CB1 3PK 7 3PK OB1 OB1 O 0 1 N N N -16.641 11.817 71.113 -2.737 -1.789 0.107 OB1 3PK 8 3PK CB2 CB2 C 0 1 N N N -17.335 9.586 71.607 -3.092 0.537 -0.026 CB2 3PK 9 3PK CB3 CB3 C 0 1 N N N -16.214 9.346 72.582 -4.565 0.130 0.052 CB3 3PK 10 3PK CB4 CB4 C 0 1 N N N -16.569 9.268 74.046 -5.443 1.383 0.005 CB4 3PK 11 3PK CB5 CB5 C 0 1 N N N -16.331 10.336 74.886 -6.916 0.976 0.084 CB5 3PK 12 3PK CB6 CB6 C 0 1 N N N -17.405 10.825 75.823 -7.793 2.228 0.037 CB6 3PK 13 3PK CG1 CG1 C 0 1 N N N -20.723 12.400 70.654 1.233 -1.540 0.671 CG1 3PK 14 3PK OG1 OG1 O 0 1 N N N -21.135 11.252 71.334 2.005 -0.638 -0.165 OG1 3PK 15 3PK CG2 CG2 C 0 1 N N S -19.251 12.539 70.346 -0.121 -1.812 0.014 CG2 3PK 16 3PK OG2 OG2 O 0 1 N N N -18.681 11.270 70.314 -0.891 -0.582 -0.036 OG2 3PK 17 3PK CG3 CG3 C 0 1 N N N -19.120 13.241 69.040 0.097 -2.335 -1.407 CG3 3PK 18 3PK H1A2 H1A2 H 0 0 N N N -22.001 10.645 74.544 4.269 0.190 -1.526 H1A2 3PK 19 3PK H2A2 H2A2 H 0 0 N N N -22.758 9.794 73.116 3.579 1.588 -0.666 H2A2 3PK 20 3PK H1A3 H1A3 H 0 0 N N N -21.006 8.477 72.794 5.242 1.293 1.149 H1A3 3PK 21 3PK H2A3 H2A3 H 0 0 N N N -19.845 9.635 73.602 5.932 -0.105 0.290 H2A3 3PK 22 3PK H1A4 H1A4 H 0 0 N N N -21.879 8.147 75.173 6.478 1.352 -1.641 H1A4 3PK 23 3PK H2A4 H2A4 H 0 0 N N N -20.349 7.338 74.602 5.788 2.749 -0.782 H2A4 3PK 24 3PK H1A5 H1A5 H 0 0 N N N -20.191 8.081 76.884 7.451 2.454 1.033 H1A5 3PK 25 3PK H2A5 H2A5 H 0 0 N N N -19.054 8.964 75.810 8.141 1.057 0.174 H2A5 3PK 26 3PK H3A5 H3A5 H 0 0 N N N -20.562 9.762 76.373 8.255 2.684 -0.538 H3A5 3PK 27 3PK H1B2 H1B2 H 0 0 N N N -18.265 9.298 72.120 -2.848 1.184 0.816 H1B2 3PK 28 3PK H2B2 H2B2 H 0 0 N N N -17.131 8.953 70.731 -2.912 1.072 -0.959 H2B2 3PK 29 3PK H1B3 H1B3 H 0 0 N N N -15.757 8.382 72.312 -4.809 -0.516 -0.791 H1B3 3PK 30 3PK H2B3 H2B3 H 0 0 N N N -15.508 10.182 72.469 -4.745 -0.405 0.984 H2B3 3PK 31 3PK HB4 HB4 H 0 1 N N N -17.654 9.091 74.084 -5.199 2.029 0.848 HB4 3PK 32 3PK HB5 HB5 H 0 1 N N N -15.486 10.037 75.524 -7.159 0.330 -0.759 HB5 3PK 33 3PK H1B6 H1B6 H 0 0 N N N -17.025 11.678 76.405 -8.843 1.939 0.093 H1B6 3PK 34 3PK H2B6 H2B6 H 0 0 N N N -18.283 11.141 75.241 -7.549 2.875 0.879 H2B6 3PK 35 3PK H3B6 H3B6 H 0 0 N N N -17.692 10.013 76.508 -7.613 2.763 -0.896 H3B6 3PK 36 3PK H1G1 H1G1 H 0 0 N N N -21.253 12.407 69.690 1.775 -2.478 0.789 H1G1 3PK 37 3PK H2G1 H2G1 H 0 0 N N N -21.000 13.260 71.282 1.078 -1.085 1.649 H2G1 3PK 38 3PK HG2 HG2 H 0 1 N N N -18.725 13.126 71.114 -0.664 -2.557 0.595 HG2 3PK 39 3PK H1G3 H1G3 H 0 0 N N N -18.055 13.356 68.790 0.640 -1.589 -1.989 H1G3 3PK 40 3PK H2G3 H2G3 H 0 0 N N N -19.619 12.652 68.256 0.675 -3.258 -1.370 H2G3 3PK 41 3PK H3G3 H3G3 H 0 0 N N N -19.590 14.233 69.109 -0.868 -2.528 -1.876 H3G3 3PK 42 3PK H25 H25 H 0 1 N N N -15.986 8.429 74.453 -5.263 1.918 -0.927 H25 3PK 43 3PK H26 H26 H 0 1 N N N -16.089 11.187 74.232 -7.095 0.441 1.016 H26 3PK 44 # 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 3PK CA1 OA1 DOUB N N 1 3PK CA1 CA2 SING N N 2 3PK CA2 CA3 SING N N 3 3PK CA2 H1A2 SING N N 4 3PK CA2 H2A2 SING N N 5 3PK CA3 CA4 SING N N 6 3PK CA3 H1A3 SING N N 7 3PK CA3 H2A3 SING N N 8 3PK CA4 CA5 SING N N 9 3PK CA4 H1A4 SING N N 10 3PK CA4 H2A4 SING N N 11 3PK CA5 H1A5 SING N N 12 3PK CA5 H2A5 SING N N 13 3PK CA5 H3A5 SING N N 14 3PK CB1 OB1 DOUB N N 15 3PK CB1 CB2 SING N N 16 3PK CB2 CB3 SING N N 17 3PK CB2 H1B2 SING N N 18 3PK CB2 H2B2 SING N N 19 3PK CB3 CB4 SING N N 20 3PK CB3 H1B3 SING N N 21 3PK CB3 H2B3 SING N N 22 3PK CB4 CB5 SING N N 23 3PK CB4 HB4 SING N N 24 3PK CB5 CB6 SING N N 25 3PK CB5 HB5 SING N N 26 3PK CB6 H1B6 SING N N 27 3PK CB6 H2B6 SING N N 28 3PK CB6 H3B6 SING N N 29 3PK CG1 OG1 SING N N 30 3PK CG1 H1G1 SING N N 31 3PK CG1 H2G1 SING N N 32 3PK OG1 CA1 SING N N 33 3PK CG2 CG1 SING N N 34 3PK CG2 HG2 SING N N 35 3PK OG2 CG2 SING N N 36 3PK OG2 CB1 SING N N 37 3PK CG3 CG2 SING N N 38 3PK CG3 H1G3 SING N N 39 3PK CG3 H2G3 SING N N 40 3PK CG3 H3G3 SING N N 41 3PK CB4 H25 SING N N 42 3PK CB5 H26 SING N N 43 # 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 3PK SMILES ACDLabs 12.01 "O=C(OC(C)COC(=O)CCCC)CCCCC" 3PK SMILES_CANONICAL CACTVS 3.370 "CCCCCC(=O)O[C@@H](C)COC(=O)CCCC" 3PK SMILES CACTVS 3.370 "CCCCCC(=O)O[CH](C)COC(=O)CCCC" 3PK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCC(=O)O[C@@H](C)COC(=O)CCCC" 3PK SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCC(=O)OC(C)COC(=O)CCCC" 3PK InChI InChI 1.03 "InChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1" 3PK InChIKey InChI 1.03 XIGVTLHUQMMWJT-LBPRGKRZSA-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 3PK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-(pentanoyloxy)propan-2-yl hexanoate" 3PK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2S)-1-pentanoyloxypropan-2-yl] 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 3PK "Create component" 2010-11-08 RCSB 3PK "Modify descriptor" 2011-06-04 RCSB 3PK "Initial release" 2013-10-16 RCSB #