data_16Y # _chem_comp.id 16Y _chem_comp.name "16-hydroxyhexadecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H32 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-22 _chem_comp.pdbx_modified_date 2012-08-31 _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 272.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16Y _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 4GI1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 16Y O19 O19 O 0 1 N N N -38.441 -16.262 14.209 8.789 -1.385 0.001 O19 16Y 1 16Y C17 C17 C 0 1 N N N -38.057 -15.115 14.603 8.880 -0.180 0.001 C17 16Y 2 16Y O18 O18 O 0 1 N N N -37.371 -14.957 15.650 10.090 0.401 -0.004 O18 16Y 3 16Y C16 C16 C 0 1 N N N -38.469 -13.839 13.852 7.636 0.669 0.001 C16 16Y 4 16Y C15 C15 C 0 1 N N N -37.904 -13.910 12.414 6.401 -0.234 0.001 C15 16Y 5 16Y C14 C14 C 0 1 N N N -38.041 -12.683 11.475 5.138 0.629 0.001 C14 16Y 6 16Y C13 C13 C 0 1 N N N -36.792 -11.749 11.420 3.903 -0.275 0.001 C13 16Y 7 16Y C12 C12 C 0 1 N N N -36.871 -10.555 10.438 2.639 0.588 0.001 C12 16Y 8 16Y C11 C11 C 0 1 N N N -36.328 -9.233 11.023 1.405 -0.315 0.000 C11 16Y 9 16Y C10 C10 C 0 1 N N N -37.308 -8.035 10.975 0.141 0.547 0.001 C10 16Y 10 16Y C1 C1 C 0 1 N N N -36.691 -6.821 10.237 -1.093 -0.356 0.000 C1 16Y 11 16Y C2 C2 C 0 1 N N N -37.529 -5.538 10.316 -2.357 0.507 0.000 C2 16Y 12 16Y C3 C3 C 0 1 N N N -37.390 -4.844 11.659 -3.592 -0.397 -0.000 C3 16Y 13 16Y C4 C4 C 0 1 N N N -38.742 -4.724 12.337 -4.855 0.466 0.000 C4 16Y 14 16Y C5 C5 C 0 1 N N N -38.883 -5.463 13.678 -6.090 -0.438 -0.000 C5 16Y 15 16Y C6 C6 C 0 1 N N N -39.571 -4.550 14.679 -7.353 0.425 -0.000 C6 16Y 16 16Y C7 C7 C 0 1 N N N -40.433 -5.275 15.714 -8.588 -0.478 -0.001 C7 16Y 17 16Y C8 C8 C 0 1 N N N -41.327 -4.269 16.451 -9.851 0.385 -0.000 C8 16Y 18 16Y O9 O9 O 0 1 N N N -42.122 -4.925 17.493 -11.004 -0.459 -0.001 O9 16Y 19 16Y H1 H1 H 0 1 N N N -37.211 -15.801 16.055 10.859 -0.185 -0.008 H1 16Y 20 16Y H2 H2 H 0 1 N N N -38.061 -12.957 14.368 7.626 1.298 0.891 H2 16Y 21 16Y H3 H3 H 0 1 N N N -39.566 -13.768 13.816 7.626 1.299 -0.888 H3 16Y 22 16Y H4 H4 H 0 1 N N N -38.406 -14.752 11.915 6.411 -0.863 -0.889 H4 16Y 23 16Y H5 H5 H 0 1 N N N -36.829 -14.125 12.504 6.411 -0.864 0.891 H5 16Y 24 16Y H6 H6 H 0 1 N N N -38.899 -12.085 11.818 5.127 1.258 0.891 H6 16Y 25 16Y H7 H7 H 0 1 N N N -35.926 -12.364 11.131 3.913 -0.904 -0.890 H7 16Y 26 16Y H8 H8 H 0 1 N N N -37.924 -10.404 10.158 2.629 1.217 0.891 H8 16Y 27 16Y H9 H9 H 0 1 N N N -36.286 -10.804 9.541 2.629 1.218 -0.889 H9 16Y 28 16Y H10 H10 H 0 1 N N N -36.061 -9.411 12.075 1.415 -0.944 -0.890 H10 16Y 29 16Y H11 H11 H 0 1 N N N -35.426 -8.957 10.458 1.415 -0.945 0.890 H11 16Y 30 16Y H12 H12 H 0 1 N N N -37.558 -7.737 12.004 0.131 1.176 0.891 H12 16Y 31 16Y H13 H13 H 0 1 N N N -38.224 -8.344 10.450 0.131 1.177 -0.889 H13 16Y 32 16Y H14 H14 H 0 1 N N N -36.570 -7.088 9.177 -1.083 -0.985 -0.890 H14 16Y 33 16Y H15 H15 H 0 1 N N N -35.705 -6.615 10.678 -1.083 -0.986 0.890 H15 16Y 34 16Y H16 H16 H 0 1 N N N -37.197 -4.849 9.525 -2.367 1.135 0.891 H16 16Y 35 16Y H17 H17 H 0 1 N N N -38.587 -5.795 10.158 -2.367 1.136 -0.889 H17 16Y 36 16Y H18 H18 H 0 1 N N N -36.714 -5.428 12.300 -3.581 -1.026 -0.890 H18 16Y 37 16Y H19 H19 H 0 1 N N N -36.971 -3.838 11.505 -3.581 -1.026 0.890 H19 16Y 38 16Y H20 H20 H 0 1 N N N -38.936 -3.656 12.517 -4.865 1.095 0.890 H20 16Y 39 16Y H21 H21 H 0 1 N N N -39.502 -5.124 11.649 -4.865 1.095 -0.890 H21 16Y 40 16Y H22 H22 H 0 1 N N N -39.484 -6.373 13.536 -6.079 -1.066 -0.891 H22 16Y 41 16Y H23 H23 H 0 1 N N N -37.886 -5.737 14.054 -6.079 -1.067 0.889 H23 16Y 42 16Y H24 H24 H 0 1 N N N -38.796 -3.982 15.215 -7.363 1.054 0.890 H24 16Y 43 16Y H25 H25 H 0 1 N N N -40.216 -3.854 14.122 -7.363 1.055 -0.890 H25 16Y 44 16Y H26 H26 H 0 1 N N N -41.064 -6.019 15.206 -8.577 -1.107 -0.891 H26 16Y 45 16Y H27 H27 H 0 1 N N N -39.781 -5.783 16.440 -8.578 -1.108 0.889 H27 16Y 46 16Y H28 H28 H 0 1 N N N -40.693 -3.500 16.916 -9.861 1.013 0.890 H28 16Y 47 16Y H29 H29 H 0 1 N N N -42.006 -3.796 15.727 -9.861 1.014 -0.890 H29 16Y 48 16Y H30 H30 H 0 1 N N N -42.664 -4.280 17.931 -11.844 0.021 -0.001 H30 16Y 49 16Y H31 H31 H 0 1 N N N -38.235 -13.053 10.457 5.128 1.258 -0.889 H31 16Y 50 16Y H32 H32 H 0 1 N N N -36.633 -11.343 12.430 3.913 -0.904 0.890 H32 16Y 51 # 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 16Y C1 C2 SING N N 1 16Y C1 C10 SING N N 2 16Y C2 C3 SING N N 3 16Y C12 C11 SING N N 4 16Y C12 C13 SING N N 5 16Y C10 C11 SING N N 6 16Y C13 C14 SING N N 7 16Y C14 C15 SING N N 8 16Y C3 C4 SING N N 9 16Y C4 C5 SING N N 10 16Y C15 C16 SING N N 11 16Y C5 C6 SING N N 12 16Y C16 C17 SING N N 13 16Y O19 C17 DOUB N N 14 16Y C17 O18 SING N N 15 16Y C6 C7 SING N N 16 16Y C7 C8 SING N N 17 16Y C8 O9 SING N N 18 16Y O18 H1 SING N N 19 16Y C16 H2 SING N N 20 16Y C16 H3 SING N N 21 16Y C15 H4 SING N N 22 16Y C15 H5 SING N N 23 16Y C14 H6 SING N N 24 16Y C13 H7 SING N N 25 16Y C12 H8 SING N N 26 16Y C12 H9 SING N N 27 16Y C11 H10 SING N N 28 16Y C11 H11 SING N N 29 16Y C10 H12 SING N N 30 16Y C10 H13 SING N N 31 16Y C1 H14 SING N N 32 16Y C1 H15 SING N N 33 16Y C2 H16 SING N N 34 16Y C2 H17 SING N N 35 16Y C3 H18 SING N N 36 16Y C3 H19 SING N N 37 16Y C4 H20 SING N N 38 16Y C4 H21 SING N N 39 16Y C5 H22 SING N N 40 16Y C5 H23 SING N N 41 16Y C6 H24 SING N N 42 16Y C6 H25 SING N N 43 16Y C7 H26 SING N N 44 16Y C7 H27 SING N N 45 16Y C8 H28 SING N N 46 16Y C8 H29 SING N N 47 16Y O9 H30 SING N N 48 16Y C14 H31 SING N N 49 16Y C13 H32 SING N N 50 # 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 16Y SMILES ACDLabs 12.01 "O=C(O)CCCCCCCCCCCCCCCO" 16Y InChI InChI 1.03 "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)" 16Y InChIKey InChI 1.03 UGAGPNKCDRTDHP-UHFFFAOYSA-N 16Y SMILES_CANONICAL CACTVS 3.370 "OCCCCCCCCCCCCCCCC(O)=O" 16Y SMILES CACTVS 3.370 "OCCCCCCCCCCCCCCCC(O)=O" 16Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCCCCCCC(=O)O)CCCCCCCO" 16Y SMILES "OpenEye OEToolkits" 1.7.6 "C(CCCCCCCC(=O)O)CCCCCCCO" # 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 16Y "SYSTEMATIC NAME" ACDLabs 12.01 "16-hydroxyhexadecanoic acid" 16Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "16-oxidanylhexadecanoic 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 16Y "Create component" 2012-08-22 PDBJ 16Y "Initial release" 2012-08-31 RCSB #