data_6ES # _chem_comp.id 6ES _chem_comp.name "(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H45 O13 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-23 _chem_comp.pdbx_modified_date 2016-05-20 _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 572.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ES _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 5IRZ _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 6ES C01 C1 C 0 1 N N N 129.984 136.597 102.482 -4.111 4.807 -3.600 C01 6ES 1 6ES C02 C2 C 0 1 N N N 128.543 136.501 102.957 -3.641 3.521 -2.918 C02 6ES 2 6ES C03 C3 C 0 1 N N N 128.402 136.843 104.426 -2.696 3.870 -1.766 C03 6ES 3 6ES C04 C4 C 0 1 N N N 126.956 136.929 104.874 -2.226 2.584 -1.084 C04 6ES 4 6ES C05 C5 C 0 1 N N N 126.669 138.132 105.750 -1.295 2.928 0.051 C05 6ES 5 6ES O06 O1 O 0 1 N N N 127.568 138.786 106.138 -1.035 4.084 0.289 O06 6ES 6 6ES O07 O2 O 0 1 N N N 125.359 138.477 106.077 -0.756 1.951 0.796 O07 6ES 7 6ES C08 C6 C 0 1 N N N 125.227 138.910 107.391 0.131 2.356 1.872 C08 6ES 8 6ES C09 C7 C 0 1 N N S 124.140 139.959 107.453 0.644 1.115 2.605 C09 6ES 9 6ES C10 C8 C 0 1 N N N 124.177 140.815 108.710 -0.544 0.274 3.078 C10 6ES 10 6ES O11 O3 O 0 1 N N N 125.473 141.113 109.105 -1.386 -0.029 1.964 O11 6ES 11 6ES P12 P1 P 0 1 N N N 125.673 142.585 109.797 -2.733 -0.900 2.095 P12 6ES 12 6ES O13 O4 O 0 1 N N N 124.337 143.173 110.142 -3.801 -0.105 3.001 O13 6ES 13 6ES O14 O5 O 0 1 N N N 126.437 143.477 108.869 -2.420 -2.201 2.729 O14 6ES 14 6ES O15 O6 O 0 1 N N N 126.572 142.495 111.148 -3.354 -1.153 0.631 O15 6ES 15 6ES C16 C9 C 0 1 N N N 125.990 141.917 112.247 -4.495 -1.982 0.402 C16 6ES 16 6ES C17 C10 C 0 1 N N S 126.286 140.451 112.101 -5.608 -1.151 -0.240 C17 6ES 17 6ES C18 C11 C 0 1 N N S 126.212 139.678 113.388 -5.116 -0.581 -1.572 C18 6ES 18 6ES C19 C12 C 0 1 N N N 127.049 140.328 114.462 -4.733 -1.729 -2.507 C19 6ES 19 6ES C20 C13 C 0 1 N N S 126.560 141.729 114.714 -3.620 -2.560 -1.866 C20 6ES 20 6ES C21 C14 C 0 1 N N R 126.647 142.549 113.457 -4.112 -3.130 -0.534 C21 6ES 21 6ES O22 O7 O 0 1 N N N 127.990 142.650 113.143 -3.072 -3.906 0.065 O22 6ES 22 6ES O23 O8 O 0 1 N N N 125.220 141.682 115.054 -3.261 -3.632 -2.740 O23 6ES 23 6ES O24 O9 O 0 1 N N N 128.354 140.389 113.996 -4.273 -1.197 -3.751 O24 6ES 24 6ES O25 O10 O 0 1 N N N 126.728 138.413 113.136 -3.975 0.248 -1.343 O25 6ES 25 6ES O26 O11 O 0 1 N N N 127.599 140.338 111.691 -5.967 -0.078 0.634 O26 6ES 26 6ES O27 O12 O 0 1 N N N 124.302 140.785 106.350 1.467 0.327 1.704 O27 6ES 27 6ES C28 C15 C 0 1 N N N 123.113 140.951 105.644 2.780 0.604 1.679 C28 6ES 28 6ES O29 O13 O 0 1 N N N 122.128 141.241 106.216 3.227 1.476 2.385 O29 6ES 29 6ES C30 C16 C 0 1 N N N 123.063 140.739 104.142 3.696 -0.173 0.769 C30 6ES 30 6ES C31 C17 C 0 1 N N N 122.771 139.287 103.785 5.129 0.337 0.932 C31 6ES 31 6ES C32 C18 C 0 1 N N N 123.105 138.929 102.344 6.060 -0.451 0.008 C32 6ES 32 6ES C33 C19 C 0 1 N N N 123.995 137.708 102.182 7.493 0.059 0.171 C33 6ES 33 6ES C34 C20 C 0 1 N N N 124.125 137.292 100.733 8.423 -0.729 -0.753 C34 6ES 34 6ES C35 C21 C 0 1 N N N 125.488 137.498 100.093 9.857 -0.219 -0.590 C35 6ES 35 6ES C36 C22 C 0 1 N N N 125.310 137.915 98.639 10.787 -1.008 -1.513 C36 6ES 36 6ES C37 C23 C 0 1 N N N 126.554 137.841 97.777 12.220 -0.497 -1.350 C37 6ES 37 6ES C38 C24 C 0 1 N N N 126.187 138.011 96.305 13.151 -1.286 -2.274 C38 6ES 38 6ES H012 H1 H 0 0 N N N 130.036 136.341 101.414 -3.248 5.348 -3.989 H012 6ES 39 6ES H013 H2 H 0 0 N N N 130.352 137.623 102.631 -4.784 4.558 -4.420 H013 6ES 40 6ES H011 H3 H 0 0 N N N 130.607 135.897 103.058 -4.635 5.431 -2.877 H011 6ES 41 6ES H021 H4 H 0 0 N N N 127.929 137.200 102.370 -4.503 2.980 -2.529 H021 6ES 42 6ES H022 H5 H 0 0 N N N 128.184 135.474 102.796 -3.116 2.896 -3.641 H022 6ES 43 6ES H031 H6 H 0 0 N N N 128.907 136.066 105.018 -1.833 4.411 -2.155 H031 6ES 44 6ES H032 H7 H 0 0 N N N 128.885 137.814 104.608 -3.220 4.495 -1.043 H032 6ES 45 6ES H042 H8 H 0 0 N N N 126.317 136.987 103.981 -3.089 2.043 -0.695 H042 6ES 46 6ES H041 H9 H 0 0 N N N 126.712 136.018 105.441 -1.702 1.959 -1.807 H041 6ES 47 6ES H082 H10 H 0 0 N N N 124.957 138.060 108.035 0.975 2.908 1.458 H082 6ES 48 6ES H081 H11 H 0 0 N N N 126.178 139.343 107.735 -0.412 2.992 2.571 H081 6ES 49 6ES H091 H12 H 0 0 N N N 123.165 139.453 107.408 1.238 1.421 3.466 H091 6ES 50 6ES H102 H13 H 0 0 N N N 123.642 141.756 108.513 -0.179 -0.652 3.521 H102 6ES 51 6ES H101 H14 H 0 0 N N N 123.675 140.271 109.524 -1.112 0.834 3.821 H101 6ES 52 6ES H1 H15 H 0 1 N N N 124.234 144.007 109.699 -4.053 0.758 2.645 H1 6ES 53 6ES H161 H16 H 0 0 N N N 124.903 142.084 112.278 -4.846 -2.388 1.350 H161 6ES 54 6ES H171 H17 H 0 0 N N N 125.598 140.008 111.366 -6.479 -1.783 -0.415 H171 6ES 55 6ES H181 H18 H 0 0 N N N 125.166 139.621 113.723 -5.909 0.011 -2.029 H181 6ES 56 6ES H191 H19 H 0 0 N N N 126.981 139.740 115.389 -5.603 -2.362 -2.682 H191 6ES 57 6ES H201 H20 H 0 0 N N N 127.163 142.197 115.506 -2.749 -1.928 -1.691 H201 6ES 58 6ES H211 H21 H 0 0 N N N 126.204 143.540 113.635 -4.982 -3.762 -0.709 H211 6ES 59 6ES H221 H22 H 0 0 N N N 128.457 143.043 113.871 -2.778 -4.653 -0.474 H221 6ES 60 6ES H231 H23 H 0 0 N N N 125.112 141.171 115.848 -2.940 -3.344 -3.605 H231 6ES 61 6ES H241 H24 H 0 0 N N N 128.907 140.795 114.653 -4.012 -1.870 -4.395 H241 6ES 62 6ES H251 H25 H 0 0 N N N 126.697 137.894 113.931 -3.609 0.644 -2.145 H251 6ES 63 6ES H261 H26 H 0 0 N N N 127.821 139.420 111.588 -6.669 0.491 0.290 H261 6ES 64 6ES H302 H27 H 0 0 N N N 124.034 141.024 103.710 3.655 -1.231 1.029 H302 6ES 65 6ES H301 H28 H 0 0 N N N 122.272 141.376 103.719 3.379 -0.041 -0.266 H301 6ES 66 6ES H312 H29 H 0 0 N N N 121.700 139.098 103.950 5.170 1.395 0.672 H312 6ES 67 6ES H311 H30 H 0 0 N N N 123.364 138.641 104.449 5.447 0.205 1.966 H311 6ES 68 6ES H322 H31 H 0 0 N N N 123.617 139.789 101.887 6.019 -1.509 0.268 H322 6ES 69 6ES H321 H32 H 0 0 N N N 122.162 138.738 101.811 5.743 -0.319 -1.026 H321 6ES 70 6ES H332 H33 H 0 0 N N N 123.562 136.874 102.754 7.534 1.117 -0.089 H332 6ES 71 6ES H331 H34 H 0 0 N N N 124.995 137.942 102.576 7.810 -0.073 1.206 H331 6ES 72 6ES H342 H35 H 0 0 N N N 123.391 137.869 100.151 8.383 -1.787 -0.493 H342 6ES 73 6ES H341 H36 H 0 0 N N N 123.883 136.221 100.669 8.106 -0.597 -1.787 H341 6ES 74 6ES H351 H37 H 0 0 N N N 126.059 136.559 100.138 9.897 0.839 -0.850 H351 6ES 75 6ES H352 H38 H 0 0 N N N 126.033 138.285 100.636 10.174 -0.352 0.445 H352 6ES 76 6ES H362 H39 H 0 0 N N N 124.952 138.955 98.627 10.746 -2.066 -1.253 H362 6ES 77 6ES H361 H40 H 0 0 N N N 124.549 137.260 98.190 10.470 -0.875 -2.548 H361 6ES 78 6ES H371 H41 H 0 0 N N N 127.038 136.863 97.920 12.261 0.560 -1.610 H371 6ES 79 6ES H372 H42 H 0 0 N N N 127.249 138.641 98.073 12.537 -0.630 -0.316 H372 6ES 80 6ES H382 H43 H 0 0 N N N 127.098 137.955 95.691 13.110 -2.344 -2.014 H382 6ES 81 6ES H381 H44 H 0 0 N N N 125.493 137.211 96.005 12.833 -1.154 -3.308 H381 6ES 82 6ES H383 H45 H 0 0 N N N 125.705 138.989 96.158 14.172 -0.922 -2.158 H383 6ES 83 # 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 6ES C38 C37 SING N N 1 6ES C37 C36 SING N N 2 6ES C36 C35 SING N N 3 6ES C35 C34 SING N N 4 6ES C34 C33 SING N N 5 6ES C33 C32 SING N N 6 6ES C32 C31 SING N N 7 6ES C01 C02 SING N N 8 6ES C02 C03 SING N N 9 6ES C31 C30 SING N N 10 6ES C30 C28 SING N N 11 6ES C03 C04 SING N N 12 6ES C04 C05 SING N N 13 6ES C28 O29 DOUB N N 14 6ES C28 O27 SING N N 15 6ES C05 O07 SING N N 16 6ES C05 O06 DOUB N N 17 6ES O07 C08 SING N N 18 6ES O27 C09 SING N N 19 6ES C08 C09 SING N N 20 6ES C09 C10 SING N N 21 6ES C10 O11 SING N N 22 6ES O14 P12 DOUB N N 23 6ES O11 P12 SING N N 24 6ES P12 O13 SING N N 25 6ES P12 O15 SING N N 26 6ES O15 C16 SING N N 27 6ES O26 C17 SING N N 28 6ES C17 C16 SING N N 29 6ES C17 C18 SING N N 30 6ES C16 C21 SING N N 31 6ES O25 C18 SING N N 32 6ES O22 C21 SING N N 33 6ES C18 C19 SING N N 34 6ES C21 C20 SING N N 35 6ES O24 C19 SING N N 36 6ES C19 C20 SING N N 37 6ES C20 O23 SING N N 38 6ES C01 H012 SING N N 39 6ES C01 H013 SING N N 40 6ES C01 H011 SING N N 41 6ES C02 H021 SING N N 42 6ES C02 H022 SING N N 43 6ES C03 H031 SING N N 44 6ES C03 H032 SING N N 45 6ES C04 H042 SING N N 46 6ES C04 H041 SING N N 47 6ES C08 H082 SING N N 48 6ES C08 H081 SING N N 49 6ES C09 H091 SING N N 50 6ES C10 H102 SING N N 51 6ES C10 H101 SING N N 52 6ES O13 H1 SING N N 53 6ES C16 H161 SING N N 54 6ES C17 H171 SING N N 55 6ES C18 H181 SING N N 56 6ES C19 H191 SING N N 57 6ES C20 H201 SING N N 58 6ES C21 H211 SING N N 59 6ES O22 H221 SING N N 60 6ES O23 H231 SING N N 61 6ES O24 H241 SING N N 62 6ES O25 H251 SING N N 63 6ES O26 H261 SING N N 64 6ES C30 H302 SING N N 65 6ES C30 H301 SING N N 66 6ES C31 H312 SING N N 67 6ES C31 H311 SING N N 68 6ES C32 H322 SING N N 69 6ES C32 H321 SING N N 70 6ES C33 H332 SING N N 71 6ES C33 H331 SING N N 72 6ES C34 H342 SING N N 73 6ES C34 H341 SING N N 74 6ES C35 H351 SING N N 75 6ES C35 H352 SING N N 76 6ES C36 H362 SING N N 77 6ES C36 H361 SING N N 78 6ES C37 H371 SING N N 79 6ES C37 H372 SING N N 80 6ES C38 H382 SING N N 81 6ES C38 H381 SING N N 82 6ES C38 H383 SING N N 83 # 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 6ES SMILES ACDLabs 12.01 "CCCCC(OCC(COP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CCCCCCCCC)=O" 6ES InChI InChI 1.03 "InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1" 6ES InChIKey InChI 1.03 YWVFSDQOBMMIAJ-CLASQLQRSA-N 6ES SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" 6ES SMILES CACTVS 3.385 "CCCCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O" 6ES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O" 6ES SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OC1C(C(C(C(C1O)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 6ES "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate" 6ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{S})-1-[oxidanyl-[(2~{S},3~{S},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-3-pentanoyloxy-propan-2-yl] decanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ES "Create component" 2016-03-23 RCSB 6ES "Initial release" 2016-05-25 RCSB #