data_C5K # _chem_comp.id C5K _chem_comp.name ;(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H45 F3 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-13 _chem_comp.pdbx_modified_date 2018-11-16 _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 646.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C5K _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 6EYK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C5K C4 C1 C 0 1 N N S -11.264 -34.293 45.075 -1.780 -2.417 -1.640 C4 C5K 1 C5K C5 C2 C 0 1 N N R -12.226 -33.586 46.024 -0.567 -3.222 -1.165 C5 C5K 2 C5K C6 C3 C 0 1 N N N -13.061 -32.520 45.297 0.086 -3.914 -2.363 C6 C5K 3 C5K C3 C4 C 0 1 N N S -10.235 -35.081 45.935 -2.392 -1.679 -0.445 C3 C5K 4 C5K CBI C5 C 0 1 N N N -6.395 -38.940 45.866 -4.318 1.481 1.786 CBI C5K 5 C5K CBH C6 C 0 1 N N N -6.621 -40.449 45.802 -3.466 2.662 2.254 CBH C5K 6 C5K CBM C7 C 0 1 N N N -6.595 -40.965 44.333 -4.196 3.971 1.947 CBM C5K 7 C5K CBL C8 C 0 1 N N N -7.204 -39.966 43.299 -4.435 4.080 0.440 CBL C5K 8 C5K CBK C9 C 0 1 N N N -8.156 -38.918 43.944 -5.287 2.899 -0.028 CBK C5K 9 C5K CBJ C10 C 0 1 N N N -7.572 -38.195 45.201 -4.557 1.590 0.279 CBJ C5K 10 C5K CBG C11 C 0 1 N N N -7.107 -36.814 44.768 -5.409 0.408 -0.189 CBG C5K 11 C5K CAA C12 C 0 1 N N S -7.900 -35.684 45.428 -4.616 -0.889 -0.024 CAA C5K 12 C5K CAB C13 C 0 1 N N N -7.287 -34.409 44.833 -5.494 -2.063 -0.377 CAB C5K 13 C5K OAC O1 O 0 1 N N N -6.051 -34.234 44.955 -6.571 -2.344 0.373 OAC C5K 14 C5K OAD O2 O 0 1 N N N -8.055 -33.682 44.180 -5.228 -2.750 -1.334 OAD C5K 15 C5K O3 O3 O 0 1 N N N -9.303 -35.788 45.062 -3.480 -0.867 -0.891 O3 C5K 16 C5K C2 C14 C 0 1 N N R -10.932 -36.064 46.921 -1.321 -0.792 0.196 C2 C5K 17 C5K O2 O4 O 0 1 N N N -9.996 -36.463 47.926 -1.860 -0.153 1.355 O2 C5K 18 C5K O4 O5 O 0 1 N N N -12.021 -35.233 44.313 -1.368 -1.469 -2.627 O4 C5K 19 C5K O6 O6 O 0 1 N N N -12.286 -31.320 45.130 1.146 -4.757 -1.906 O6 C5K 20 C5K O5 O7 O 0 1 N N N -12.969 -34.628 46.688 0.376 -2.341 -0.551 O5 C5K 21 C5K C1 C15 C 0 1 N N R -12.129 -35.403 47.618 -0.126 -1.659 0.600 C1 C5K 22 C5K O1 O8 O 0 1 N N N -12.874 -36.437 48.265 0.901 -0.830 1.148 O1 C5K 23 C5K CAQ C16 C 0 1 N N R -13.336 -35.995 49.531 1.984 -1.557 1.733 CAQ C5K 24 C5K CAR C17 C 0 1 N N N -12.542 -36.702 50.621 1.645 -1.896 3.186 CAR C5K 25 C5K CAS C18 C 0 1 N N N -12.923 -36.066 51.949 2.804 -2.674 3.812 CAS C5K 26 C5K CAT C19 C 0 1 N N N -14.419 -36.309 52.245 4.073 -1.819 3.771 CAT C5K 27 C5K CAU C20 C 0 1 N N S -15.332 -35.792 51.109 4.412 -1.480 2.318 CAU C5K 28 C5K CBB C21 C 0 1 N N N -16.751 -36.294 51.412 5.680 -0.626 2.277 CBB C5K 29 C5K CAV C22 C 0 1 N N R -14.834 -36.312 49.716 3.253 -0.702 1.692 CAV C5K 30 C5K OAW O9 O 0 1 N N N -15.528 -35.656 48.669 3.569 -0.386 0.335 OAW C5K 31 C5K CAX C23 C 0 1 N N R -16.471 -36.494 47.961 4.085 0.935 0.152 CAX C5K 32 C5K OAY O10 O 0 1 N N N -15.853 -37.497 47.107 3.029 1.885 0.310 OAY C5K 33 C5K CAZ C24 C 0 1 N N R -15.159 -36.989 45.936 1.941 1.705 -0.599 CAZ C5K 34 C5K CBN C25 C 0 1 N N N -14.538 -38.206 45.253 0.863 2.754 -0.318 CBN C5K 35 C5K FBQ F1 F 0 1 N N N -15.535 -39.104 44.927 -0.143 2.659 -1.286 FBQ C5K 36 C5K FBO F2 F 0 1 N N N -13.860 -37.848 44.119 0.314 2.532 0.949 FBO C5K 37 C5K FBP F3 F 0 1 N N N -13.690 -38.750 46.107 1.433 4.031 -0.362 FBP C5K 38 C5K CBA C26 C 0 1 N N S -16.056 -36.034 45.091 2.446 1.862 -2.035 CBA C5K 39 C5K OBB O11 O 0 1 N N N -17.063 -36.741 44.343 2.950 3.186 -2.222 OBB C5K 40 C5K CBC C27 C 0 1 N N R -16.716 -34.975 45.970 3.566 0.848 -2.288 CBC C5K 41 C5K OBD O12 O 0 1 N N N -17.637 -34.201 45.189 4.093 1.036 -3.603 OBD C5K 42 C5K CBE C28 C 0 1 N N S -17.447 -35.615 47.163 4.676 1.061 -1.255 CBE C5K 43 C5K OBF O13 O 0 1 N N N -17.951 -34.590 48.003 5.693 0.073 -1.436 OBF C5K 44 C5K H1 H1 H 0 1 N N N -10.745 -33.564 44.435 -2.520 -3.092 -2.069 H1 C5K 45 C5K H2 H2 H 0 1 N N N -11.617 -33.063 46.776 -0.889 -3.971 -0.442 H2 C5K 46 C5K H3 H3 H 0 1 N N N -13.960 -32.294 45.890 -0.658 -4.516 -2.884 H3 C5K 47 C5K H4 H4 H 0 1 N N N -13.359 -32.902 44.309 0.487 -3.163 -3.043 H4 C5K 48 C5K H5 H5 H 0 1 N N N -9.674 -34.350 46.535 -2.752 -2.403 0.286 H5 C5K 49 C5K H6 H6 H 0 1 N N N -5.463 -38.690 45.339 -3.798 0.548 2.005 H6 C5K 50 C5K H7 H7 H 0 1 N N N -6.316 -38.629 46.918 -5.275 1.494 2.308 H7 C5K 51 C5K H8 H8 H 0 1 N N N -7.599 -40.684 46.247 -3.296 2.585 3.328 H8 C5K 52 C5K H9 H9 H 0 1 N N N -5.828 -40.954 46.373 -2.509 2.649 1.733 H9 C5K 53 C5K H10 H10 H 0 1 N N N -7.167 -41.903 44.286 -5.153 3.984 2.468 H10 C5K 54 C5K H11 H11 H 0 1 N N N -5.549 -41.158 44.053 -3.589 4.813 2.280 H11 C5K 55 C5K H12 H12 H 0 1 N N N -7.771 -40.540 42.551 -4.955 5.013 0.221 H12 C5K 56 C5K H13 H13 H 0 1 N N N -6.380 -39.431 42.803 -3.477 4.067 -0.082 H13 C5K 57 C5K H14 H14 H 0 1 N N N -8.390 -38.155 43.187 -6.244 2.912 0.493 H14 C5K 58 C5K H15 H15 H 0 1 N N N -9.081 -39.433 44.243 -5.457 2.977 -1.102 H15 C5K 59 C5K H16 H16 H 0 1 N N N -8.378 -38.083 45.941 -3.600 1.577 -0.242 H16 C5K 60 C5K H17 H17 H 0 1 N N N -6.046 -36.701 45.036 -6.319 0.357 0.409 H17 C5K 61 C5K H18 H18 H 0 1 N N N -7.221 -36.732 43.677 -5.672 0.543 -1.238 H18 C5K 62 C5K H19 H19 H 0 1 N N N -7.763 -35.703 46.519 -4.282 -0.983 1.009 H19 C5K 63 C5K H20 H20 H 0 1 N N N -5.791 -33.459 44.471 -7.104 -3.106 0.108 H20 C5K 64 C5K H21 H21 H 0 1 N N N -11.285 -36.939 46.356 -0.997 -0.036 -0.519 H21 C5K 65 C5K H22 H22 H 0 1 N N N -10.416 -37.063 48.531 -1.262 0.484 1.768 H22 C5K 66 C5K H23 H23 H 0 1 N N N -12.657 -34.770 43.780 -0.970 -1.868 -3.413 H23 C5K 67 C5K H24 H24 H 0 1 N N N -12.808 -30.666 44.680 1.606 -5.229 -2.614 H24 C5K 68 C5K H25 H25 H 0 1 N N N -11.733 -34.717 48.381 -0.441 -2.388 1.346 H25 C5K 69 C5K H26 H26 H 0 1 N N N -13.191 -34.909 49.633 2.148 -2.478 1.174 H26 C5K 70 C5K H27 H27 H 0 1 N N N -12.791 -37.773 50.632 1.481 -0.975 3.745 H27 C5K 71 C5K H28 H28 H 0 1 N N N -11.464 -36.578 50.441 0.741 -2.505 3.215 H28 C5K 72 C5K H29 H29 H 0 1 N N N -12.317 -36.510 52.752 2.562 -2.915 4.847 H29 C5K 73 C5K H30 H30 H 0 1 N N N -12.733 -34.984 51.902 2.968 -3.595 3.253 H30 C5K 74 C5K H31 H31 H 0 1 N N N -14.685 -35.789 53.177 3.909 -0.898 4.330 H31 C5K 75 C5K H32 H32 H 0 1 N N N -14.585 -37.389 52.368 4.898 -2.374 4.217 H32 C5K 76 C5K H33 H33 H 0 1 N N N -15.324 -34.692 51.106 4.576 -2.401 1.759 H33 C5K 77 C5K H34 H34 H 0 1 N N N -17.073 -35.914 52.393 6.492 -1.156 2.776 H34 C5K 78 C5K H35 H35 H 0 1 N N N -17.441 -35.934 50.635 5.955 -0.433 1.240 H35 C5K 79 C5K H36 H36 H 0 1 N N N -16.756 -37.394 51.425 5.498 0.321 2.786 H36 C5K 80 C5K H37 H37 H 0 1 N N N -14.983 -37.401 49.667 3.089 0.219 2.251 H37 C5K 81 C5K H38 H38 H 0 1 N N N -17.072 -37.026 48.713 4.862 1.128 0.891 H38 C5K 82 C5K H39 H39 H 0 1 N N N -14.320 -36.376 46.297 1.520 0.708 -0.468 H39 C5K 83 C5K H40 H40 H 0 1 N N N -15.396 -35.512 44.383 1.627 1.681 -2.731 H40 C5K 84 C5K H41 H41 H 0 1 N N N -17.583 -36.120 43.846 2.294 3.881 -2.073 H41 C5K 85 C5K H42 H42 H 0 1 N N N -15.928 -34.317 46.366 3.170 -0.163 -2.194 H42 C5K 86 C5K H43 H43 H 0 1 N N N -18.045 -33.543 45.740 4.808 0.426 -3.831 H43 C5K 87 C5K H44 H44 H 0 1 N N N -18.266 -36.244 46.784 5.106 2.055 -1.381 H44 C5K 88 C5K H45 H45 H 0 1 N N N -18.404 -34.979 48.742 6.430 0.149 -0.814 H45 C5K 89 # 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 C5K CBL CBK SING N N 1 C5K CBL CBM SING N N 2 C5K CBK CBJ SING N N 3 C5K FBO CBN SING N N 4 C5K OAD CAB DOUB N N 5 C5K O4 C4 SING N N 6 C5K CBM CBH SING N N 7 C5K OBB CBA SING N N 8 C5K CBG CBJ SING N N 9 C5K CBG CAA SING N N 10 C5K CAB OAC SING N N 11 C5K CAB CAA SING N N 12 C5K FBQ CBN SING N N 13 C5K O3 CAA SING N N 14 C5K O3 C3 SING N N 15 C5K C4 C3 SING N N 16 C5K C4 C5 SING N N 17 C5K CBA CAZ SING N N 18 C5K CBA CBC SING N N 19 C5K O6 C6 SING N N 20 C5K OBD CBC SING N N 21 C5K CBJ CBI SING N N 22 C5K CBN CAZ SING N N 23 C5K CBN FBP SING N N 24 C5K C6 C5 SING N N 25 C5K CBH CBI SING N N 26 C5K C3 C2 SING N N 27 C5K CAZ OAY SING N N 28 C5K CBC CBE SING N N 29 C5K C5 O5 SING N N 30 C5K O5 C1 SING N N 31 C5K C2 C1 SING N N 32 C5K C2 O2 SING N N 33 C5K OAY CAX SING N N 34 C5K CBE CAX SING N N 35 C5K CBE OBF SING N N 36 C5K C1 O1 SING N N 37 C5K CAX OAW SING N N 38 C5K O1 CAQ SING N N 39 C5K OAW CAV SING N N 40 C5K CAQ CAV SING N N 41 C5K CAQ CAR SING N N 42 C5K CAV CAU SING N N 43 C5K CAR CAS SING N N 44 C5K CAU CBB SING N N 45 C5K CAU CAT SING N N 46 C5K CAS CAT SING N N 47 C5K C4 H1 SING N N 48 C5K C5 H2 SING N N 49 C5K C6 H3 SING N N 50 C5K C6 H4 SING N N 51 C5K C3 H5 SING N N 52 C5K CBI H6 SING N N 53 C5K CBI H7 SING N N 54 C5K CBH H8 SING N N 55 C5K CBH H9 SING N N 56 C5K CBM H10 SING N N 57 C5K CBM H11 SING N N 58 C5K CBL H12 SING N N 59 C5K CBL H13 SING N N 60 C5K CBK H14 SING N N 61 C5K CBK H15 SING N N 62 C5K CBJ H16 SING N N 63 C5K CBG H17 SING N N 64 C5K CBG H18 SING N N 65 C5K CAA H19 SING N N 66 C5K OAC H20 SING N N 67 C5K C2 H21 SING N N 68 C5K O2 H22 SING N N 69 C5K O4 H23 SING N N 70 C5K O6 H24 SING N N 71 C5K C1 H25 SING N N 72 C5K CAQ H26 SING N N 73 C5K CAR H27 SING N N 74 C5K CAR H28 SING N N 75 C5K CAS H29 SING N N 76 C5K CAS H30 SING N N 77 C5K CAT H31 SING N N 78 C5K CAT H32 SING N N 79 C5K CAU H33 SING N N 80 C5K CBB H34 SING N N 81 C5K CBB H35 SING N N 82 C5K CBB H36 SING N N 83 C5K CAV H37 SING N N 84 C5K CAX H38 SING N N 85 C5K CAZ H39 SING N N 86 C5K CBA H40 SING N N 87 C5K OBB H41 SING N N 88 C5K CBC H42 SING N N 89 C5K OBD H43 SING N N 90 C5K CBE H44 SING N N 91 C5K OBF H45 SING N N 92 # 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 C5K InChI InChI 1.03 ;InChI=1S/C28H45F3O13/c1-12-6-5-9-14(22(12)43-26-20(36)18(34)19(35)24(44-26)28(29,30)31)41-27-21(37)23(17(33)16(11-32)42-27)40-15(25(38)39)10-13-7-3-2-4-8-13/h12-24,26-27,32-37H,2-11H2,1H3,(H,38,39)/t12-,14+,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+/m0/s1 ; C5K InChIKey InChI 1.03 JDXQMUQQSZVOLW-RNHQIZETSA-N C5K SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F" C5K SMILES CACTVS 3.385 "C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH]1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F)F" C5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C(F)(F)F)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)O" C5K SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCC(C1OC2C(C(C(C(O2)C(F)(F)F)O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=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 C5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C5K "Create component" 2017-11-13 EBI C5K "Initial release" 2018-11-21 RCSB #