data_OHA # _chem_comp.id OHA _chem_comp.name "10-oxohexadecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-10 _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 270.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2OD6 _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 OHA O2 O2 O 0 1 N N N 25.910 36.898 8.501 -6.797 -11.879 -9.846 O2 OHA 1 OHA C16 C16 C 0 1 N N N 25.116 35.951 8.525 -6.732 -11.595 -8.519 C16 OHA 2 OHA O3 O3 O 0 1 N N N 23.890 36.121 8.018 -7.612 -11.905 -7.728 O3 OHA 3 OHA C15 C15 C 0 1 N N N 25.565 34.614 9.091 -5.477 -10.826 -8.176 C15 OHA 4 OHA C14 C14 C 0 1 N N N 24.453 33.628 9.480 -5.416 -10.378 -6.715 C14 OHA 5 OHA C13 C13 C 0 1 N N N 24.926 32.738 10.646 -4.130 -9.650 -6.301 C13 OHA 6 OHA C12 C12 C 0 1 N N N 24.205 31.394 10.772 -4.032 -9.249 -4.827 C12 OHA 7 OHA C11 C11 C 0 1 N N N 25.174 30.194 10.738 -2.719 -8.546 -4.473 C11 OHA 8 OHA C10 C10 C 0 1 N N N 25.588 29.669 12.127 -2.620 -8.154 -2.993 C10 OHA 9 OHA C9 C9 C 0 1 N N N 27.010 29.080 12.153 -1.317 -7.465 -2.579 C9 OHA 10 OHA C8 C8 C 0 1 N N N 27.658 29.248 13.529 -1.243 -7.149 -1.090 C8 OHA 11 OHA C7 C7 C 0 1 N N N 29.124 29.674 13.536 0.110 -6.565 -0.738 C7 OHA 12 OHA O1 O1 O 0 1 N N N 29.447 30.854 13.368 0.972 -6.403 -1.601 O1 OHA 13 OHA C6 C6 C 0 1 N N N 30.225 28.671 13.815 0.314 -6.165 0.716 C6 OHA 14 OHA C5 C5 C 0 1 N N N 29.723 27.258 14.142 1.695 -5.563 0.969 C5 OHA 15 OHA C4 C4 C 0 1 N N N 30.868 26.338 14.568 1.947 -5.223 2.441 C4 OHA 16 OHA C3 C3 C 0 1 N N N 30.415 25.179 15.464 3.358 -4.688 2.704 C3 OHA 17 OHA C2 C2 C 0 1 N N N 29.972 23.915 14.737 3.629 -4.405 4.184 C2 OHA 18 OHA C1 C1 C 0 1 N N N 30.995 22.800 14.838 5.019 -3.851 4.453 C1 OHA 19 OHA HO2 HO2 H 0 1 N N N 25.494 37.651 8.097 -7.605 -12.356 -10.133 HO2 OHA 20 OHA H151 1H15 H 0 0 N N N 26.180 34.124 8.321 -4.602 -11.437 -8.417 H151 OHA 21 OHA H152 2H15 H 0 0 N N N 26.092 34.851 10.027 -5.455 -9.940 -8.820 H152 OHA 22 OHA H141 1H14 H 0 0 N N N 23.560 34.190 9.790 -6.276 -9.727 -6.515 H141 OHA 23 OHA H142 2H14 H 0 0 N N N 24.212 32.994 8.614 -5.540 -11.251 -6.061 H142 OHA 24 OHA H131 1H13 H 0 0 N N N 25.995 32.529 10.493 -4.014 -8.746 -6.911 H131 OHA 25 OHA H132 2H13 H 0 0 N N N 24.706 33.295 11.569 -3.276 -10.293 -6.552 H132 OHA 26 OHA H121 1H12 H 0 0 N N N 23.665 31.378 11.730 -4.867 -8.574 -4.601 H121 OHA 27 OHA H122 2H12 H 0 0 N N N 23.524 31.298 9.914 -4.175 -10.135 -4.201 H122 OHA 28 OHA H111 1H11 H 0 0 N N N 24.675 29.373 10.202 -2.630 -7.632 -5.074 H111 OHA 29 OHA H112 2H11 H 0 0 N N N 26.093 30.544 10.245 -1.863 -9.173 -4.742 H112 OHA 30 OHA H101 1H10 H 0 0 N N N 25.549 30.508 12.838 -3.464 -7.497 -2.750 H101 OHA 31 OHA H102 2H10 H 0 0 N N N 24.892 28.860 12.394 -2.745 -9.056 -2.380 H102 OHA 32 OHA H91 1H9 H 0 1 N N N 26.955 28.008 11.915 -1.167 -6.557 -3.173 H91 OHA 33 OHA H92 2H9 H 0 1 N N N 27.622 29.616 11.413 -0.479 -8.125 -2.841 H92 OHA 34 OHA H81 1H8 H 0 1 N N N 27.090 30.022 14.066 -1.396 -8.055 -0.492 H81 OHA 35 OHA H82 2H8 H 0 1 N N N 27.635 28.251 13.994 -2.009 -6.432 -0.781 H82 OHA 36 OHA H61 1H6 H 0 1 N N N 30.858 28.606 12.918 0.184 -7.062 1.331 H61 OHA 37 OHA H62 2H6 H 0 1 N N N 30.765 29.030 14.703 -0.468 -5.445 0.976 H62 OHA 38 OHA H51 1H5 H 0 1 N N N 28.996 27.322 14.965 1.828 -4.665 0.353 H51 OHA 39 OHA H52 2H5 H 0 1 N N N 29.261 26.838 13.236 2.464 -6.275 0.644 H52 OHA 40 OHA H41 1H4 H 0 1 N N N 31.323 25.913 13.661 1.200 -4.493 2.774 H41 OHA 41 OHA H42 2H4 H 0 1 N N N 31.576 26.945 15.151 1.791 -6.132 3.033 H42 OHA 42 OHA H31 1H3 H 0 1 N N N 31.265 24.908 16.108 4.093 -5.426 2.357 H31 OHA 43 OHA H32 2H3 H 0 1 N N N 29.530 25.543 16.006 3.529 -3.773 2.126 H32 OHA 44 OHA H21 1H2 H 0 1 N N N 29.824 24.157 13.674 2.877 -3.709 4.573 H21 OHA 45 OHA H22 2H2 H 0 1 N N N 29.043 23.563 15.209 3.512 -5.341 4.743 H22 OHA 46 OHA H11 1H1 H 0 1 N N N 31.243 22.436 13.830 5.177 -3.742 5.530 H11 OHA 47 OHA H12 2H1 H 0 1 N N N 31.905 23.181 15.324 5.154 -2.866 3.997 H12 OHA 48 OHA H13 3H1 H 0 1 N N N 30.579 21.974 15.433 5.791 -4.522 4.064 H13 OHA 49 # 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 OHA O3 C16 DOUB N N 1 OHA O2 C16 SING N N 2 OHA C16 C15 SING N N 3 OHA C15 C14 SING N N 4 OHA C14 C13 SING N N 5 OHA C13 C12 SING N N 6 OHA C11 C12 SING N N 7 OHA C11 C10 SING N N 8 OHA C10 C9 SING N N 9 OHA C9 C8 SING N N 10 OHA O1 C7 DOUB N N 11 OHA C8 C7 SING N N 12 OHA C7 C6 SING N N 13 OHA C6 C5 SING N N 14 OHA C5 C4 SING N N 15 OHA C4 C3 SING N N 16 OHA C2 C1 SING N N 17 OHA C2 C3 SING N N 18 OHA O2 HO2 SING N N 19 OHA C15 H151 SING N N 20 OHA C15 H152 SING N N 21 OHA C14 H141 SING N N 22 OHA C14 H142 SING N N 23 OHA C13 H131 SING N N 24 OHA C13 H132 SING N N 25 OHA C12 H121 SING N N 26 OHA C12 H122 SING N N 27 OHA C11 H111 SING N N 28 OHA C11 H112 SING N N 29 OHA C10 H101 SING N N 30 OHA C10 H102 SING N N 31 OHA C9 H91 SING N N 32 OHA C9 H92 SING N N 33 OHA C8 H81 SING N N 34 OHA C8 H82 SING N N 35 OHA C6 H61 SING N N 36 OHA C6 H62 SING N N 37 OHA C5 H51 SING N N 38 OHA C5 H52 SING N N 39 OHA C4 H41 SING N N 40 OHA C4 H42 SING N N 41 OHA C3 H31 SING N N 42 OHA C3 H32 SING N N 43 OHA C2 H21 SING N N 44 OHA C2 H22 SING N N 45 OHA C1 H11 SING N N 46 OHA C1 H12 SING N N 47 OHA C1 H13 SING N N 48 # 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 OHA SMILES ACDLabs 10.04 "O=C(CCCCCC)CCCCCCCCC(=O)O" OHA SMILES_CANONICAL CACTVS 3.341 "CCCCCCC(=O)CCCCCCCCC(O)=O" OHA SMILES CACTVS 3.341 "CCCCCCC(=O)CCCCCCCCC(O)=O" OHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC(=O)CCCCCCCCC(=O)O" OHA SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(=O)CCCCCCCCC(=O)O" OHA InChI InChI 1.03 "InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19)" OHA InChIKey InChI 1.03 VBFPQNKLKQDSCH-UHFFFAOYSA-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 OHA "SYSTEMATIC NAME" ACDLabs 10.04 "10-oxohexadecanoic acid" OHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "10-oxohexadecanoic 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 OHA "Create component" 2007-07-10 RCSB OHA "Modify descriptor" 2011-06-04 RCSB #