data_DIK # _chem_comp.id DIK _chem_comp.name "5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-31 _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 ? _chem_comp.formula_weight 317.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DIK _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 3FO9 _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 DIK C1 C1 C 0 1 N N N 2.926 28.086 84.486 -7.938 -0.802 0.827 C1 DIK 1 DIK C2 C2 C 0 1 N N N 1.724 28.767 85.058 -7.280 -1.592 -0.274 C2 DIK 2 DIK C3 C3 C 0 1 N N N 0.788 27.982 85.607 -6.000 -1.371 -0.581 C3 DIK 3 DIK C4 C4 C 0 1 N N N -0.442 28.529 86.192 -5.283 -0.256 0.035 C4 DIK 4 DIK O1 O1 O 0 1 N N N -0.631 29.736 86.204 -5.877 0.531 0.743 O1 DIK 5 DIK C5 C5 C 0 1 N N N -1.439 27.568 86.796 -3.806 -0.082 -0.210 C5 DIK 6 DIK C6 C6 C 0 1 N N N -2.570 27.147 85.852 -3.306 1.151 0.544 C6 DIK 7 DIK C7 C7 C 0 1 Y N N -3.867 27.777 86.324 -1.829 1.325 0.299 C7 DIK 8 DIK C8 C8 C 0 1 Y N N -4.829 28.165 85.388 -0.914 0.718 1.140 C8 DIK 9 DIK C9 C9 C 0 1 Y N N -6.027 28.755 85.804 0.440 0.875 0.919 C9 DIK 10 DIK C10 C10 C 0 1 Y N N -4.107 27.985 87.686 -1.391 2.085 -0.769 C10 DIK 11 DIK C11 C11 C 0 1 Y N N -5.300 28.574 88.100 -0.038 2.246 -0.996 C11 DIK 12 DIK C12 C12 C 0 1 Y N N -6.267 28.958 87.164 0.883 1.643 -0.150 C12 DIK 13 DIK N1 N1 N 0 1 N N N -7.448 29.561 87.628 2.254 1.804 -0.377 N1 DIK 14 DIK C13 C13 C 0 1 N N N -7.791 30.818 87.303 3.094 0.765 -0.197 C13 DIK 15 DIK O2 O2 O 0 1 N N N -7.104 31.513 86.537 2.651 -0.337 0.051 O2 DIK 16 DIK C14 C14 C 0 1 N N N -9.106 31.408 87.912 4.583 0.973 -0.301 C14 DIK 17 DIK C15 C15 C 0 1 N N N -9.969 30.338 88.583 5.301 -0.356 -0.055 C15 DIK 18 DIK C16 C16 C 0 1 N N N -9.535 30.163 90.076 6.813 -0.145 -0.162 C16 DIK 19 DIK C17 C17 C 0 1 N N N -9.464 28.689 90.392 7.521 -1.453 0.081 C17 DIK 20 DIK O3 O3 O 0 1 N N N -10.520 27.994 90.486 6.882 -2.451 0.314 O3 DIK 21 DIK O4 O4 O 0 1 N N N -8.250 28.186 90.518 8.861 -1.509 0.037 O4 DIK 22 DIK H1 H1 H 0 1 N N N 2.776 27.919 83.409 -8.290 0.150 0.431 H1 DIK 23 DIK H1A H1A H 0 1 N N N 3.813 28.719 84.638 -8.784 -1.365 1.223 H1A DIK 24 DIK H1B H1B H 0 1 N N N 3.074 27.119 84.990 -7.218 -0.620 1.624 H1B DIK 25 DIK C18 C18 C 0 1 N N N 1.589 30.100 85.023 -8.067 -2.632 -1.030 C18 DIK 26 DIK H3 H3 H 0 1 N N N 0.943 26.913 85.620 -5.494 -2.016 -1.284 H3 DIK 27 DIK H5 H5 H 0 1 N N N -0.894 26.660 87.093 -3.273 -0.965 0.143 H5 DIK 28 DIK H5A H5A H 0 1 N N N -1.911 28.093 87.639 -3.627 0.047 -1.277 H5A DIK 29 DIK H6 H6 H 0 1 N N N -2.344 27.487 84.830 -3.838 2.034 0.191 H6 DIK 30 DIK H6A H6A H 0 1 N N N -2.667 26.051 85.854 -3.484 1.022 1.612 H6A DIK 31 DIK H8 H8 H 0 1 N N N -4.646 28.008 84.335 -1.259 0.121 1.972 H8 DIK 32 DIK H9 H9 H 0 1 N N N -6.765 29.053 85.074 1.154 0.401 1.576 H9 DIK 33 DIK H10 H10 H 0 1 N N N -3.368 27.689 88.416 -2.108 2.554 -1.427 H10 DIK 34 DIK H11 H11 H 0 1 N N N -5.480 28.736 89.153 0.303 2.841 -1.831 H11 DIK 35 DIK HN1 HN1 H 0 1 N N N -8.056 29.035 88.222 2.601 2.663 -0.665 HN1 DIK 36 DIK H14 H14 H 0 1 N N N -8.834 32.161 88.666 4.829 1.340 -1.298 H14 DIK 37 DIK H14A H14A H 0 0 N N N -9.691 31.846 87.090 4.901 1.702 0.444 H14A DIK 38 DIK H15 H15 H 0 1 N N N -11.025 30.645 88.544 5.055 -0.723 0.941 H15 DIK 39 DIK H15A H15A H 0 0 N N N -9.839 29.383 88.053 4.983 -1.084 -0.800 H15A DIK 40 DIK H16 H16 H 0 1 N N N -8.548 30.624 90.232 7.059 0.222 -1.158 H16 DIK 41 DIK H16A H16A H 0 0 N N N -10.266 30.652 90.737 7.131 0.584 0.583 H16A DIK 42 DIK HO4 HO4 H 0 1 N N N -8.309 27.253 90.684 9.270 -2.370 0.199 HO4 DIK 43 DIK H21 H21 H 0 1 N N N 1.552 30.492 86.050 -8.544 -2.171 -1.894 H21 DIK 44 DIK H22 H22 H 0 1 N N N 2.446 30.541 84.493 -7.396 -3.424 -1.364 H22 DIK 45 DIK H23 H23 H 0 1 N N N 0.658 30.360 84.498 -8.831 -3.055 -0.377 H23 DIK 46 # 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 DIK C1 C2 SING N N 1 DIK C1 H1 SING N N 2 DIK C1 H1A SING N N 3 DIK C1 H1B SING N N 4 DIK C2 C3 DOUB N N 5 DIK C2 C18 SING N N 6 DIK C3 C4 SING N N 7 DIK C3 H3 SING N N 8 DIK C4 O1 DOUB N N 9 DIK C4 C5 SING N N 10 DIK C5 H5 SING N N 11 DIK C5 H5A SING N N 12 DIK C6 C5 SING N N 13 DIK C6 C7 SING N N 14 DIK C6 H6 SING N N 15 DIK C6 H6A SING N N 16 DIK C7 C10 SING Y N 17 DIK C8 C7 DOUB Y N 18 DIK C8 C9 SING Y N 19 DIK C8 H8 SING N N 20 DIK C9 C12 DOUB Y N 21 DIK C9 H9 SING N N 22 DIK C10 C11 DOUB Y N 23 DIK C10 H10 SING N N 24 DIK C11 H11 SING N N 25 DIK C12 C11 SING Y N 26 DIK C12 N1 SING N N 27 DIK N1 HN1 SING N N 28 DIK C13 N1 SING N N 29 DIK C13 C14 SING N N 30 DIK O2 C13 DOUB N N 31 DIK C14 C15 SING N N 32 DIK C14 H14 SING N N 33 DIK C14 H14A SING N N 34 DIK C15 C16 SING N N 35 DIK C15 H15 SING N N 36 DIK C15 H15A SING N N 37 DIK C16 C17 SING N N 38 DIK C16 H16 SING N N 39 DIK C16 H16A SING N N 40 DIK C17 O3 DOUB N N 41 DIK C17 O4 SING N N 42 DIK O4 HO4 SING N N 43 DIK C18 H21 SING N N 44 DIK C18 H22 SING N N 45 DIK C18 H23 SING N N 46 # 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 DIK SMILES ACDLabs 10.04 "O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/C)C" DIK SMILES_CANONICAL CACTVS 3.341 "CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1" DIK SMILES CACTVS 3.341 "CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1" DIK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C" DIK SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C" DIK InChI InChI 1.03 "InChI=1S/C18H23NO4/c1-13(2)12-16(20)11-8-14-6-9-15(10-7-14)19-17(21)4-3-5-18(22)23/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,21)(H,22,23)" DIK InChIKey InChI 1.03 SZAPYZUSRJAHQP-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 DIK "SYSTEMATIC NAME" ACDLabs 10.04 "5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid" DIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[[4-(5-methyl-3-oxo-hex-4-enyl)phenyl]amino]-5-oxo-pentanoic 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 DIK "Create component" 2008-12-31 RCSB DIK "Modify descriptor" 2011-06-04 RCSB #