data_DFD # _chem_comp.id DFD _chem_comp.name "DECYL FORMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-26 _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 186.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFD _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 ? _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 DFD C11 C11 C 0 1 N N N 27.350 49.159 21.984 7.503 -0.411 0.000 C11 DFD 1 DFD C10 C10 C 0 1 N N N 26.628 48.503 20.805 6.256 0.475 -0.000 C10 DFD 2 DFD C9 C9 C 0 1 N N N 25.651 47.424 21.277 5.005 -0.406 0.000 C9 DFD 3 DFD C8 C8 C 0 1 N N N 24.759 46.953 20.125 3.758 0.480 -0.000 C8 DFD 4 DFD C7 C7 C 0 1 N N N 23.922 45.733 20.521 2.507 -0.400 0.000 C7 DFD 5 DFD C6 C6 C 0 1 N N N 22.418 46.039 20.495 1.259 0.486 -0.000 C6 DFD 6 DFD C5 C5 C 0 1 N N N 21.732 45.397 19.283 0.008 -0.395 0.000 C5 DFD 7 DFD C4 C4 C 0 1 N N N 20.355 44.825 19.647 -1.239 0.491 -0.000 C4 DFD 8 DFD C3 C3 C 0 1 N N N 20.115 43.449 19.002 -2.490 -0.389 0.000 C3 DFD 9 DFD C2 C2 C 0 1 N N N 19.392 43.577 17.654 -3.738 0.497 -0.000 C2 DFD 10 DFD O2 O2 O 0 1 N N N 18.504 42.461 17.371 -4.925 -0.338 0.000 O2 DFD 11 DFD C1 C1 C 0 1 N N N 17.316 42.937 16.704 -6.112 0.289 -0.000 C1 DFD 12 DFD O1 O1 O 0 1 N N N 17.382 43.677 15.737 -7.135 -0.354 0.000 O1 DFD 13 DFD H111 1H11 H 0 0 N N N 28.408 49.316 21.725 8.395 0.216 -0.000 H111 DFD 14 DFD H112 2H11 H 0 0 N N N 26.880 50.128 22.209 7.502 -1.041 0.890 H112 DFD 15 DFD H113 3H11 H 0 0 N N N 27.282 48.504 22.865 7.502 -1.041 -0.890 H113 DFD 16 DFD H101 1H10 H 0 0 N N N 26.067 49.275 20.259 6.258 1.104 0.890 H101 DFD 17 DFD H102 2H10 H 0 0 N N N 27.381 48.030 20.158 6.258 1.104 -0.890 H102 DFD 18 DFD H91 1H9 H 0 1 N N N 26.223 46.566 21.661 5.004 -1.035 -0.890 H91 DFD 19 DFD H92 2H9 H 0 1 N N N 25.013 47.848 22.066 5.004 -1.035 0.890 H92 DFD 20 DFD H81 1H8 H 0 1 N N N 24.080 47.772 19.846 3.759 1.110 0.890 H81 DFD 21 DFD H82 2H8 H 0 1 N N N 25.406 46.668 19.282 3.759 1.110 -0.890 H82 DFD 22 DFD H71 1H7 H 0 1 N N N 24.128 44.919 19.811 2.505 -1.030 -0.890 H71 DFD 23 DFD H72 2H7 H 0 1 N N N 24.196 45.448 21.548 2.505 -1.030 0.890 H72 DFD 24 DFD H61 1H6 H 0 1 N N N 21.960 45.641 21.413 1.261 1.115 0.890 H61 DFD 25 DFD H62 2H6 H 0 1 N N N 22.289 47.129 20.427 1.261 1.115 -0.890 H62 DFD 26 DFD H51 1H5 H 0 1 N N N 21.602 46.163 18.504 0.007 -1.024 -0.890 H51 DFD 27 DFD H52 2H5 H 0 1 N N N 22.365 44.571 18.927 0.007 -1.024 0.890 H52 DFD 28 DFD H41 1H4 H 0 1 N N N 20.297 44.716 20.740 -1.238 1.121 0.890 H41 DFD 29 DFD H42 2H4 H 0 1 N N N 19.587 45.517 19.271 -1.238 1.121 -0.890 H42 DFD 30 DFD H31 1H3 H 0 1 N N N 21.087 42.960 18.838 -2.492 -1.018 -0.890 H31 DFD 31 DFD H32 2H3 H 0 1 N N N 19.483 42.855 19.679 -2.492 -1.018 0.890 H32 DFD 32 DFD H21 1H2 H 0 1 N N N 18.792 44.499 17.672 -3.736 1.126 0.890 H21 DFD 33 DFD H22 2H2 H 0 1 N N N 20.162 43.592 16.868 -3.736 1.126 -0.890 H22 DFD 34 DFD H1 H1 H 0 1 N N N 16.347 42.631 17.069 -6.152 1.368 -0.000 H1 DFD 35 # 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 DFD C11 C10 SING N N 1 DFD C11 H111 SING N N 2 DFD C11 H112 SING N N 3 DFD C11 H113 SING N N 4 DFD C10 C9 SING N N 5 DFD C10 H101 SING N N 6 DFD C10 H102 SING N N 7 DFD C9 C8 SING N N 8 DFD C9 H91 SING N N 9 DFD C9 H92 SING N N 10 DFD C8 C7 SING N N 11 DFD C8 H81 SING N N 12 DFD C8 H82 SING N N 13 DFD C7 C6 SING N N 14 DFD C7 H71 SING N N 15 DFD C7 H72 SING N N 16 DFD C6 C5 SING N N 17 DFD C6 H61 SING N N 18 DFD C6 H62 SING N N 19 DFD C5 C4 SING N N 20 DFD C5 H51 SING N N 21 DFD C5 H52 SING N N 22 DFD C4 C3 SING N N 23 DFD C4 H41 SING N N 24 DFD C4 H42 SING N N 25 DFD C3 C2 SING N N 26 DFD C3 H31 SING N N 27 DFD C3 H32 SING N N 28 DFD C2 O2 SING N N 29 DFD C2 H21 SING N N 30 DFD C2 H22 SING N N 31 DFD O2 C1 SING N N 32 DFD C1 O1 DOUB N N 33 DFD C1 H1 SING N N 34 # 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 DFD SMILES ACDLabs 10.04 O=COCCCCCCCCCC DFD SMILES_CANONICAL CACTVS 3.341 CCCCCCCCCCOC=O DFD SMILES CACTVS 3.341 CCCCCCCCCCOC=O DFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOC=O DFD SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOC=O DFD InChI InChI 1.03 InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3 DFD InChIKey InChI 1.03 BCLJZFLDSCTULJ-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 DFD "SYSTEMATIC NAME" ACDLabs 10.04 "decyl formate" DFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "decyl methanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DFD "Create component" 2007-07-26 RCSB DFD "Modify descriptor" 2011-06-04 RCSB #