data_DAO # _chem_comp.id DAO _chem_comp.name "LAURIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces LAU _chem_comp.formula_weight 200.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DAO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AYM _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 DAO O1 O1 O 0 1 N N N 36.057 6.683 127.959 1.304 0.000 -5.676 O1 DAO 1 DAO O2 O2 O 0 1 N Y N 38.169 6.656 127.473 -0.510 0.000 -6.938 O2 DAO 2 DAO C1 C1 C 0 1 N N N 36.990 6.371 127.182 0.097 0.000 -5.741 C1 DAO 3 DAO C2 C2 C 0 1 N N N 36.674 5.569 125.878 -0.724 0.000 -4.478 C2 DAO 4 DAO C3 C3 C 0 1 N N N 37.739 5.731 124.724 0.205 0.000 -3.264 C3 DAO 5 DAO C4 C4 C 0 1 N N N 37.976 4.430 123.872 -0.629 0.000 -1.982 C4 DAO 6 DAO C5 C5 C 0 1 N N N 39.307 4.466 123.039 0.301 0.000 -0.767 C5 DAO 7 DAO C6 C6 C 0 1 N N N 40.107 3.137 123.150 -0.533 0.000 0.514 C6 DAO 8 DAO C7 C7 C 0 1 N N N 41.496 3.122 122.439 0.396 0.000 1.729 C7 DAO 9 DAO C8 C8 C 0 1 N N N 42.687 3.191 123.438 -0.438 0.000 3.011 C8 DAO 10 DAO C9 C9 C 0 1 N N N 43.759 2.066 123.250 0.492 0.000 4.225 C9 DAO 11 DAO C10 C10 C 0 1 N N N 44.940 2.241 124.250 -0.342 0.000 5.507 C10 DAO 12 DAO C11 C11 C 0 1 N N N 46.196 1.377 123.969 0.587 0.000 6.722 C11 DAO 13 DAO C12 C12 C 0 1 N N N 46.020 -0.107 124.231 -0.247 0.000 8.004 C12 DAO 14 DAO HO2 HO2 H 0 1 N N N 38.876 6.419 126.884 0.017 0.000 -7.748 HO2 DAO 15 DAO H21 1H2 H 0 1 N N N 36.524 4.490 126.115 -1.353 -0.890 -4.454 H21 DAO 16 DAO H22 2H2 H 0 1 N N N 35.656 5.828 125.502 -1.353 0.890 -4.454 H22 DAO 17 DAO H31 1H3 H 0 1 N N N 37.467 6.585 124.061 0.834 0.890 -3.288 H31 DAO 18 DAO H32 2H3 H 0 1 N N N 38.704 6.107 125.135 0.834 -0.890 -3.288 H32 DAO 19 DAO H41 1H4 H 0 1 N N N 37.937 3.521 124.517 -1.258 -0.890 -1.958 H41 DAO 20 DAO H42 2H4 H 0 1 N N N 37.101 4.224 123.211 -1.257 0.890 -1.958 H42 DAO 21 DAO H51 1H5 H 0 1 N N N 39.108 4.729 121.973 0.930 0.890 -0.791 H51 DAO 22 DAO H52 2H5 H 0 1 N N N 39.937 5.340 123.323 0.930 -0.890 -0.791 H52 DAO 23 DAO H61 1H6 H 0 1 N N N 40.225 2.852 124.221 -1.162 -0.890 0.538 H61 DAO 24 DAO H62 2H6 H 0 1 N N N 39.484 2.286 122.786 -1.162 0.890 0.538 H62 DAO 25 DAO H71 1H7 H 0 1 N N N 41.590 2.237 121.766 1.025 0.890 1.705 H71 DAO 26 DAO H72 2H7 H 0 1 N N N 41.564 3.935 121.679 1.025 -0.890 1.705 H72 DAO 27 DAO H81 1H8 H 0 1 N N N 43.168 4.196 123.399 -1.066 -0.890 3.035 H81 DAO 28 DAO H82 2H8 H 0 1 N N N 42.312 3.198 124.488 -1.066 0.890 3.035 H82 DAO 29 DAO H91 1H9 H 0 1 N N N 43.305 1.050 123.325 1.121 0.890 4.201 H91 DAO 30 DAO H92 2H9 H 0 1 N N N 44.118 2.014 122.195 1.121 -0.890 4.201 H92 DAO 31 DAO H101 1H10 H 0 0 N N N 45.226 3.316 124.315 -0.971 -0.890 5.531 H101 DAO 32 DAO H102 2H10 H 0 0 N N N 44.584 2.065 125.292 -0.971 0.890 5.531 H102 DAO 33 DAO H111 1H11 H 0 0 N N N 46.554 1.545 122.926 1.216 0.890 6.698 H111 DAO 34 DAO H112 2H11 H 0 0 N N N 47.069 1.768 124.540 1.216 -0.890 6.698 H112 DAO 35 DAO H121 1H12 H 0 0 N N N 46.923 -0.728 124.028 0.415 0.000 8.869 H121 DAO 36 DAO H122 2H12 H 0 0 N N N 45.661 -0.275 125.273 -0.875 0.890 8.028 H122 DAO 37 DAO H123 3H12 H 0 0 N N N 45.146 -0.498 123.659 -0.875 -0.890 8.028 H123 DAO 38 # 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 DAO O1 C1 DOUB N N 1 DAO O2 C1 SING N N 2 DAO O2 HO2 SING N N 3 DAO C1 C2 SING N N 4 DAO C2 C3 SING N N 5 DAO C2 H21 SING N N 6 DAO C2 H22 SING N N 7 DAO C3 C4 SING N N 8 DAO C3 H31 SING N N 9 DAO C3 H32 SING N N 10 DAO C4 C5 SING N N 11 DAO C4 H41 SING N N 12 DAO C4 H42 SING N N 13 DAO C5 C6 SING N N 14 DAO C5 H51 SING N N 15 DAO C5 H52 SING N N 16 DAO C6 C7 SING N N 17 DAO C6 H61 SING N N 18 DAO C6 H62 SING N N 19 DAO C7 C8 SING N N 20 DAO C7 H71 SING N N 21 DAO C7 H72 SING N N 22 DAO C8 C9 SING N N 23 DAO C8 H81 SING N N 24 DAO C8 H82 SING N N 25 DAO C9 C10 SING N N 26 DAO C9 H91 SING N N 27 DAO C9 H92 SING N N 28 DAO C10 C11 SING N N 29 DAO C10 H101 SING N N 30 DAO C10 H102 SING N N 31 DAO C11 C12 SING N N 32 DAO C11 H111 SING N N 33 DAO C11 H112 SING N N 34 DAO C12 H121 SING N N 35 DAO C12 H122 SING N N 36 DAO C12 H123 SING N N 37 # 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 DAO SMILES ACDLabs 10.04 "O=C(O)CCCCCCCCCCC" DAO SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC(O)=O" DAO SMILES CACTVS 3.341 "CCCCCCCCCCCC(O)=O" DAO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)O" DAO SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)O" DAO InChI InChI 1.03 "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" DAO InChIKey InChI 1.03 POULHZVOKOAJMA-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 DAO "SYSTEMATIC NAME" ACDLabs 10.04 "dodecanoic acid" DAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dodecanoic 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 DAO "Create component" 1999-07-08 RCSB DAO "Modify descriptor" 2011-06-04 RCSB #