data_DH9 # _chem_comp.id DH9 _chem_comp.name "(2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H55 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 513.750 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DH9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DH9 C22 C22 C 0 1 N N N -18.332 -1.883 9.605 10.839 -3.149 0.816 C22 DH9 1 DH9 C21 C21 C 0 1 N N N -18.229 -2.009 8.082 9.663 -2.257 1.215 C21 DH9 2 DH9 C20 C20 C 0 1 N N N -17.215 -3.075 7.651 8.410 -2.692 0.452 C20 DH9 3 DH9 C19 C19 C 0 1 N N N -16.390 -2.564 6.464 7.233 -1.800 0.851 C19 DH9 4 DH9 C18 C18 C 0 1 N N N -16.151 -3.646 5.410 5.981 -2.235 0.088 C18 DH9 5 DH9 C17 C17 C 0 1 N N N -16.823 -3.270 4.088 4.804 -1.342 0.488 C17 DH9 6 DH9 "C2'" C2* C 0 1 N N S -16.220 -4.042 2.901 3.552 -1.778 -0.276 "C2'" DH9 7 DH9 "C1'" C1* C 0 1 N N N -15.140 -3.208 2.163 3.753 -1.536 -1.750 "C1'" DH9 8 DH9 "O1'" O1* O 0 1 N N N -14.884 -3.519 0.979 4.791 -1.064 -2.149 "O1'" DH9 9 DH9 "O2'" O2* O 0 1 N Y N -14.581 -2.281 2.799 2.778 -1.844 -2.620 "O2'" DH9 10 DH9 "C3'" C3* C 0 1 N N S -17.333 -4.480 1.934 2.349 -0.969 0.214 "C3'" DH9 11 DH9 "O3'" O3* O 0 1 N N N -17.510 -3.488 0.913 2.534 0.409 -0.117 "O3'" DH9 12 DH9 "C4'" C4* C 0 1 N N N -17.011 -5.851 1.312 1.077 -1.488 -0.459 "C4'" DH9 13 DH9 "C5'" C5* C 0 1 N N S -18.080 -6.291 0.290 -0.140 -0.765 0.123 "C5'" DH9 14 DH9 "O4'" O4* O 0 1 N N N -17.584 -7.456 -0.458 -0.073 0.645 -0.218 "O4'" DH9 15 DH9 C23 C23 C 0 1 N N N -16.831 -7.258 -1.598 0.564 1.451 0.645 C23 DH9 16 DH9 "O5'" O5* O 0 1 N N N -16.642 -6.116 -2.030 1.050 0.994 1.653 "O5'" DH9 17 DH9 C24 C24 C 0 1 N N S -16.229 -8.490 -2.337 0.673 2.927 0.358 C24 DH9 18 DH9 C26 C26 C 0 1 N N N -15.351 -9.325 -1.380 1.804 3.169 -0.643 C26 DH9 19 DH9 C27 C27 C 0 1 N N N -14.698 -10.546 -2.058 1.864 4.657 -0.995 C27 DH9 20 DH9 C28 C28 C 0 1 N N N -15.499 -11.822 -1.815 3.082 4.923 -1.881 C28 DH9 21 DH9 C29 C29 C 0 1 N N N -13.261 -10.743 -1.569 0.591 5.055 -1.745 C29 DH9 22 DH9 "N1'" N1* N 0 1 N N N -15.438 -8.060 -3.513 0.959 3.646 1.602 "N1'" DH9 23 DH9 C25 C25 C 0 1 N N N -15.838 -8.228 -4.779 2.078 3.367 2.300 C25 DH9 24 DH9 "O6'" O6* O 0 1 N N N -16.896 -8.752 -5.136 2.847 2.520 1.898 "O6'" DH9 25 DH9 "C6'" C6* C 0 1 N N N -19.443 -6.603 0.982 -1.419 -1.370 -0.458 "C6'" DH9 26 DH9 "C7'" C7* C 0 1 N N N -19.319 -7.697 2.057 -2.636 -0.733 0.215 "C7'" DH9 27 DH9 "C8'" C8* C 0 1 N N N -20.308 -7.524 3.213 -3.915 -1.339 -0.366 "C8'" DH9 28 DH9 "C9'" C9* C 0 1 N N N -20.836 -8.888 3.680 -5.133 -0.702 0.307 "C9'" DH9 29 DH9 C10 C10 C 0 1 N N N -20.030 -9.467 4.846 -6.412 -1.307 -0.273 C10 DH9 30 DH9 C11 C11 C 0 1 N N N -20.878 -9.538 6.121 -7.629 -0.670 0.400 C11 DH9 31 DH9 C12 C12 C 0 1 N N N -20.255 -10.448 7.186 -8.909 -1.276 -0.181 C12 DH9 32 DH9 C13 C13 C 0 1 N N N -19.480 -9.637 8.235 -10.126 -0.638 0.492 C13 DH9 33 DH9 C14 C14 C 0 1 N N N -19.381 -10.370 9.578 -11.405 -1.244 -0.089 C14 DH9 34 DH9 C15 C15 C 0 1 N N N -17.929 -10.754 9.885 -12.622 -0.607 0.584 C15 DH9 35 DH9 C16 C16 C 0 1 N N N -17.383 -10.014 11.109 -13.902 -1.212 0.003 C16 DH9 36 DH9 H221 1H22 H 0 0 N N N -18.357 -2.886 10.056 11.731 -2.839 1.360 H221 DH9 37 DH9 H222 2H22 H 0 0 N N N -17.460 -1.331 9.987 10.608 -4.187 1.058 H222 DH9 38 DH9 H223 3H22 H 0 0 N N N -19.253 -1.341 9.866 11.017 -3.058 -0.256 H223 DH9 39 DH9 H211 1H21 H 0 0 N N N -19.217 -2.287 7.687 9.485 -2.349 2.287 H211 DH9 40 DH9 H212 2H21 H 0 0 N N N -17.889 -1.041 7.686 9.894 -1.220 0.973 H212 DH9 41 DH9 H201 1H20 H 0 0 N N N -16.542 -3.298 8.492 8.588 -2.601 -0.620 H201 DH9 42 DH9 H202 2H20 H 0 0 N N N -17.754 -3.986 7.351 8.179 -3.729 0.694 H202 DH9 43 DH9 H191 1H19 H 0 0 N N N -16.935 -1.732 5.993 7.056 -1.891 1.923 H191 DH9 44 DH9 H192 2H19 H 0 0 N N N -15.410 -2.246 6.848 7.465 -0.763 0.609 H192 DH9 45 DH9 H181 1H18 H 0 0 N N N -15.069 -3.754 5.245 6.159 -2.143 -0.984 H181 DH9 46 DH9 H182 2H18 H 0 0 N N N -16.581 -4.592 5.770 5.749 -3.272 0.330 H182 DH9 47 DH9 H171 1H17 H 0 0 N N N -17.895 -3.509 4.156 4.626 -1.434 1.559 H171 DH9 48 DH9 H172 2H17 H 0 0 N N N -16.664 -2.195 3.915 5.036 -0.305 0.245 H172 DH9 49 DH9 "H2'" H2* H 0 1 N N N -15.722 -4.939 3.297 3.371 -2.838 -0.103 "H2'" DH9 50 DH9 "HO2'" HO2* H 0 0 N N N -13.938 -1.857 2.242 2.954 -1.671 -3.555 "HO2'" DH9 51 DH9 "H3'" H3* H 0 1 N N N -18.272 -4.579 2.499 2.257 -1.073 1.295 "H3'" DH9 52 DH9 "HO3'" HO3* H 0 0 N N N -17.549 -2.626 1.311 2.624 0.577 -1.065 "HO3'" DH9 53 DH9 "H4'1" 1H4* H 0 0 N N N -16.041 -5.784 0.798 1.131 -1.303 -1.531 "H4'1" DH9 54 DH9 "H4'2" 2H4* H 0 0 N N N -16.989 -6.595 2.122 0.983 -2.559 -0.280 "H4'2" DH9 55 DH9 "H5'" H5* H 0 1 N N N -18.263 -5.462 -0.410 -0.145 -0.877 1.207 "H5'" DH9 56 DH9 H24 H24 H 0 1 N N N -17.062 -9.118 -2.686 -0.267 3.286 -0.061 H24 DH9 57 DH9 H261 1H26 H 0 0 N N N -14.550 -8.677 -0.995 2.752 2.862 -0.202 H261 DH9 58 DH9 H262 2H26 H 0 0 N N N -16.006 -9.705 -0.582 1.619 2.589 -1.548 H262 DH9 59 DH9 H27 H27 H 0 1 N N N -14.687 -10.343 -3.139 1.945 5.244 -0.080 H27 DH9 60 DH9 H281 1H28 H 0 0 N N N -15.692 -12.323 -2.775 3.021 4.306 -2.778 H281 DH9 61 DH9 H282 2H28 H 0 0 N N N -14.927 -12.495 -1.159 3.102 5.975 -2.165 H282 DH9 62 DH9 H283 3H28 H 0 0 N N N -16.456 -11.568 -1.336 3.991 4.678 -1.332 H283 DH9 63 DH9 H291 1H29 H 0 0 N N N -12.582 -10.790 -2.433 -0.277 4.865 -1.114 H291 DH9 64 DH9 H292 2H29 H 0 0 N N N -12.975 -9.899 -0.924 0.633 6.115 -1.996 H292 DH9 65 DH9 H293 3H29 H 0 0 N N N -13.194 -11.681 -0.998 0.510 4.468 -2.660 H293 DH9 66 DH9 "HN1'" HN1* H 0 0 N N N -14.555 -7.619 -3.352 0.344 4.324 1.923 "HN1'" DH9 67 DH9 H25 H25 H 0 1 N N N -15.177 -7.874 -5.556 2.289 3.897 3.217 H25 DH9 68 DH9 "H6'1" 1H6* H 0 0 N N N -19.810 -5.683 1.461 -1.456 -1.181 -1.531 "H6'1" DH9 69 DH9 "H6'2" 2H6* H 0 0 N N N -20.137 -6.967 0.210 -1.426 -2.446 -0.279 "H6'2" DH9 70 DH9 "H7'1" 1H7* H 0 0 N N N -19.512 -8.670 1.582 -2.599 -0.923 1.288 "H7'1" DH9 71 DH9 "H7'2" 2H7* H 0 0 N N N -18.306 -7.629 2.479 -2.629 0.342 0.036 "H7'2" DH9 72 DH9 "H8'1" 1H8* H 0 0 N N N -19.798 -7.029 4.052 -3.953 -1.149 -1.439 "H8'1" DH9 73 DH9 "H8'2" 2H8* H 0 0 N N N -21.156 -6.914 2.867 -3.922 -2.414 -0.187 "H8'2" DH9 74 DH9 "H9'1" 1H9* H 0 0 N N N -21.879 -8.763 4.007 -5.095 -0.892 1.380 "H9'1" DH9 75 DH9 "H9'2" 2H9* H 0 0 N N N -20.749 -9.587 2.835 -5.126 0.373 0.128 "H9'2" DH9 76 DH9 H101 1H10 H 0 0 N N N -19.698 -10.482 4.581 -6.449 -1.117 -1.346 H101 DH9 77 DH9 H102 2H10 H 0 0 N N N -19.167 -8.812 5.035 -6.419 -2.382 -0.094 H102 DH9 78 DH9 H111 1H11 H 0 0 N N N -20.968 -8.524 6.537 -7.592 -0.860 1.472 H111 DH9 79 DH9 H112 2H11 H 0 0 N N N -21.859 -9.957 5.851 -7.622 0.405 0.221 H112 DH9 80 DH9 H121 1H12 H 0 0 N N N -21.058 -11.005 7.691 -8.946 -1.086 -1.254 H121 DH9 81 DH9 H122 2H12 H 0 0 N N N -19.552 -11.133 6.689 -8.916 -2.351 -0.002 H122 DH9 82 DH9 H131 1H13 H 0 0 N N N -18.462 -9.458 7.858 -10.089 -0.828 1.565 H131 DH9 83 DH9 H132 2H13 H 0 0 N N N -20.022 -8.695 8.403 -10.119 0.437 0.313 H132 DH9 84 DH9 H141 1H14 H 0 0 N N N -19.753 -9.709 10.375 -11.442 -1.054 -1.162 H141 DH9 85 DH9 H142 2H14 H 0 0 N N N -19.985 -11.288 9.524 -11.412 -2.319 0.090 H142 DH9 86 DH9 H151 1H15 H 0 0 N N N -17.886 -11.836 10.081 -12.585 -0.797 1.657 H151 DH9 87 DH9 H152 2H15 H 0 0 N N N -17.313 -10.476 9.017 -12.615 0.469 0.405 H152 DH9 88 DH9 H161 1H16 H 0 0 N N N -17.252 -10.724 11.939 -13.939 -1.022 -1.069 H161 DH9 89 DH9 H162 2H16 H 0 0 N N N -16.413 -9.559 10.860 -13.909 -2.287 0.183 H162 DH9 90 DH9 H163 3H16 H 0 0 N N N -18.092 -9.228 11.408 -14.769 -0.758 0.483 H163 DH9 91 # 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 DH9 C22 C21 SING N N 1 DH9 C22 H221 SING N N 2 DH9 C22 H222 SING N N 3 DH9 C22 H223 SING N N 4 DH9 C21 C20 SING N N 5 DH9 C21 H211 SING N N 6 DH9 C21 H212 SING N N 7 DH9 C20 C19 SING N N 8 DH9 C20 H201 SING N N 9 DH9 C20 H202 SING N N 10 DH9 C19 C18 SING N N 11 DH9 C19 H191 SING N N 12 DH9 C19 H192 SING N N 13 DH9 C18 C17 SING N N 14 DH9 C18 H181 SING N N 15 DH9 C18 H182 SING N N 16 DH9 C17 "C2'" SING N N 17 DH9 C17 H171 SING N N 18 DH9 C17 H172 SING N N 19 DH9 "C2'" "C3'" SING N N 20 DH9 "C2'" "C1'" SING N N 21 DH9 "C2'" "H2'" SING N N 22 DH9 "C1'" "O1'" DOUB N N 23 DH9 "C1'" "O2'" SING N N 24 DH9 "O2'" "HO2'" SING N N 25 DH9 "C3'" "O3'" SING N N 26 DH9 "C3'" "C4'" SING N N 27 DH9 "C3'" "H3'" SING N N 28 DH9 "O3'" "HO3'" SING N N 29 DH9 "C4'" "C5'" SING N N 30 DH9 "C4'" "H4'1" SING N N 31 DH9 "C4'" "H4'2" SING N N 32 DH9 "C5'" "O4'" SING N N 33 DH9 "C5'" "C6'" SING N N 34 DH9 "C5'" "H5'" SING N N 35 DH9 "O4'" C23 SING N N 36 DH9 C23 C24 SING N N 37 DH9 C23 "O5'" DOUB N N 38 DH9 C24 "N1'" SING N N 39 DH9 C24 C26 SING N N 40 DH9 C24 H24 SING N N 41 DH9 C26 C27 SING N N 42 DH9 C26 H261 SING N N 43 DH9 C26 H262 SING N N 44 DH9 C27 C28 SING N N 45 DH9 C27 C29 SING N N 46 DH9 C27 H27 SING N N 47 DH9 C28 H281 SING N N 48 DH9 C28 H282 SING N N 49 DH9 C28 H283 SING N N 50 DH9 C29 H291 SING N N 51 DH9 C29 H292 SING N N 52 DH9 C29 H293 SING N N 53 DH9 "N1'" C25 SING N N 54 DH9 "N1'" "HN1'" SING N N 55 DH9 C25 "O6'" DOUB N N 56 DH9 C25 H25 SING N N 57 DH9 "C6'" "C7'" SING N N 58 DH9 "C6'" "H6'1" SING N N 59 DH9 "C6'" "H6'2" SING N N 60 DH9 "C7'" "C8'" SING N N 61 DH9 "C7'" "H7'1" SING N N 62 DH9 "C7'" "H7'2" SING N N 63 DH9 "C8'" "C9'" SING N N 64 DH9 "C8'" "H8'1" SING N N 65 DH9 "C8'" "H8'2" SING N N 66 DH9 "C9'" C10 SING N N 67 DH9 "C9'" "H9'1" SING N N 68 DH9 "C9'" "H9'2" SING N N 69 DH9 C10 C11 SING N N 70 DH9 C10 H101 SING N N 71 DH9 C10 H102 SING N N 72 DH9 C11 C12 SING N N 73 DH9 C11 H111 SING N N 74 DH9 C11 H112 SING N N 75 DH9 C12 C13 SING N N 76 DH9 C12 H121 SING N N 77 DH9 C12 H122 SING N N 78 DH9 C13 C14 SING N N 79 DH9 C13 H131 SING N N 80 DH9 C13 H132 SING N N 81 DH9 C14 C15 SING N N 82 DH9 C14 H141 SING N N 83 DH9 C14 H142 SING N N 84 DH9 C15 C16 SING N N 85 DH9 C15 H151 SING N N 86 DH9 C15 H152 SING N N 87 DH9 C16 H161 SING N N 88 DH9 C16 H162 SING N N 89 DH9 C16 H163 SING N N 90 # 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 DH9 SMILES ACDLabs 10.04 "O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)C(NC=O)CC(C)C" DH9 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=O" DH9 SMILES CACTVS 3.341 "CCCCCCCCCCC[CH](C[CH](O)[CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O" DH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O" DH9 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=O" DH9 InChI InChI 1.03 "InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1" DH9 InChIKey InChI 1.03 FKUNIADJSAJLGB-FWEHEUNISA-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 DH9 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,5S)-5-[(N-formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic acid" DH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,5S)-5-[(2S)-2-formamido-4-methyl-pentanoyl]oxy-2-hexyl-3-hydroxy-hexadecanoic 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 DH9 "Create component" 2007-06-06 RCSB DH9 "Modify descriptor" 2011-06-04 RCSB #