data_IKR # _chem_comp.id IKR _chem_comp.name "methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 I N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-13 _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 453.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IKR _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 3H1K _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 IKR C1 C1 C 0 1 Y N N 51.326 140.491 89.178 3.162 0.306 -0.041 C1 IKR 1 IKR C2 C2 C 0 1 Y N N 49.958 140.865 89.195 2.124 -0.605 -0.105 C2 IKR 2 IKR C3 C3 C 0 1 Y N N 49.595 142.129 89.687 0.817 -0.174 0.015 C3 IKR 3 IKR C4 C4 C 0 1 Y N N 50.605 143.022 90.164 0.547 1.174 0.200 C4 IKR 4 IKR C5 C5 C 0 1 Y N N 51.973 142.640 90.146 1.590 2.086 0.263 C5 IKR 5 IKR C6 C6 C 0 1 Y N N 52.311 141.371 89.650 2.895 1.651 0.142 C6 IKR 6 IKR C11 C11 C 0 1 N N N 53.066 143.537 90.636 1.300 3.552 0.463 C11 IKR 7 IKR O15 O15 O 0 1 N N N 50.261 144.263 90.649 -0.738 1.601 0.318 O15 IKR 8 IKR C16 C16 C 0 1 N N N 48.950 144.741 90.342 -1.765 0.626 0.128 C16 IKR 9 IKR C17 C17 C 0 1 Y N N 48.754 145.953 91.177 -3.112 1.300 0.175 C17 IKR 10 IKR C20 C20 C 0 1 Y N N 47.586 146.162 91.981 -4.278 0.537 0.111 C20 IKR 11 IKR C21 C21 C 0 1 Y N N 47.452 147.346 92.768 -5.521 1.168 0.155 C21 IKR 12 IKR C22 C22 C 0 1 Y N N 48.480 148.324 92.761 -5.591 2.542 0.262 C22 IKR 13 IKR C23 C23 C 0 1 Y N N 49.627 148.106 91.969 -4.431 3.294 0.325 C23 IKR 14 IKR C24 C24 C 0 1 Y N N 49.778 146.954 91.189 -3.195 2.673 0.288 C24 IKR 15 IKR C29 C29 C 0 1 N N N 46.457 145.194 92.057 -4.196 -0.938 -0.004 C29 IKR 16 IKR C30 C30 C 0 1 N N N 46.484 144.218 93.200 -3.639 -1.737 1.111 C30 IKR 17 IKR O31 O31 O 0 1 N N N 45.369 143.440 93.141 -3.463 -3.065 0.965 O31 IKR 18 IKR C32 C32 C 0 1 N N N 45.240 142.444 94.165 -2.912 -3.785 2.099 C32 IKR 19 IKR O36 O36 O 0 1 N N N 47.392 144.195 93.997 -3.342 -1.196 2.157 O36 IKR 20 IKR N37 N37 N 0 1 N N N 45.444 145.100 91.253 -4.614 -1.531 -1.084 N37 IKR 21 IKR O38 O38 O 0 1 N N N 45.481 146.038 90.216 -5.044 -0.761 -2.193 O38 IKR 22 IKR C39 C39 C 0 1 N N N 44.331 145.859 89.405 -5.581 -1.537 -3.266 C39 IKR 23 IKR C40 C40 C 0 1 N N N 48.736 140.014 88.712 2.418 -2.069 -0.305 C40 IKR 24 IKR I1 I1 I 0 1 N N N 51.897 138.652 88.458 5.144 -0.353 -0.216 I1 IKR 25 IKR H3 H3 H 0 1 N N N 48.557 142.426 89.705 0.006 -0.885 -0.035 H3 IKR 26 IKR H6 H6 H 0 1 N N N 53.347 141.067 89.632 3.708 2.360 0.192 H6 IKR 27 IKR H11 H11 H 0 1 N N N 53.758 143.757 89.810 1.281 3.776 1.530 H11 IKR 28 IKR H11A H11A H 0 0 N N N 52.630 144.476 91.009 2.077 4.145 -0.019 H11A IKR 29 IKR H11B H11B H 0 0 N N N 53.613 143.038 91.449 0.333 3.794 0.023 H11B IKR 30 IKR H16 H16 H 0 1 N N N 48.867 144.988 89.273 -1.634 0.144 -0.840 H16 IKR 31 IKR H16A H16A H 0 0 N N N 48.184 143.979 90.552 -1.706 -0.123 0.918 H16A IKR 32 IKR H21 H21 H 0 1 N N N 46.568 147.497 93.369 -6.427 0.583 0.106 H21 IKR 33 IKR H22 H22 H 0 1 N N N 48.386 149.222 93.353 -6.553 3.032 0.296 H22 IKR 34 IKR H23 H23 H 0 1 N N N 50.411 148.849 91.965 -4.490 4.369 0.407 H23 IKR 35 IKR H24 H24 H 0 1 N N N 50.669 146.819 90.594 -2.293 3.265 0.342 H24 IKR 36 IKR H32 H32 H 0 1 N N N 45.207 141.446 93.704 -2.822 -4.842 1.849 H32 IKR 37 IKR H32A H32A H 0 0 N N N 46.102 142.505 94.846 -1.928 -3.384 2.342 H32A IKR 38 IKR H32B H32B H 0 0 N N N 44.312 142.618 94.730 -3.573 -3.670 2.958 H32B IKR 39 IKR H39 H39 H 0 1 N N N 43.436 145.813 90.042 -4.852 -2.288 -3.571 H39 IKR 40 IKR H39A H39A H 0 0 N N N 44.240 146.704 88.706 -6.495 -2.031 -2.935 H39A IKR 41 IKR H39B H39B H 0 0 N N N 44.425 144.922 88.837 -5.805 -0.885 -4.109 H39B IKR 42 IKR H40 H40 H 0 1 N N N 48.068 139.814 89.563 2.540 -2.552 0.665 H40 IKR 43 IKR H40A H40A H 0 0 N N N 48.186 140.569 87.937 1.592 -2.536 -0.841 H40A IKR 44 IKR H40B H40B H 0 0 N N N 49.095 139.061 88.296 3.335 -2.180 -0.884 H40B IKR 45 # 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 IKR C1 C2 DOUB Y N 1 IKR C1 C6 SING Y N 2 IKR C1 I1 SING N N 3 IKR C2 C3 SING Y N 4 IKR C2 C40 SING N N 5 IKR C3 C4 DOUB Y N 6 IKR C4 C5 SING Y N 7 IKR C4 O15 SING N N 8 IKR C5 C6 DOUB Y N 9 IKR C5 C11 SING N N 10 IKR O15 C16 SING N N 11 IKR C16 C17 SING N N 12 IKR C17 C20 DOUB Y N 13 IKR C17 C24 SING Y N 14 IKR C20 C21 SING Y N 15 IKR C20 C29 SING N N 16 IKR C21 C22 DOUB Y N 17 IKR C22 C23 SING Y N 18 IKR C23 C24 DOUB Y N 19 IKR C29 C30 SING N N 20 IKR C29 N37 DOUB N N 21 IKR C30 O31 SING N N 22 IKR C30 O36 DOUB N N 23 IKR O31 C32 SING N N 24 IKR N37 O38 SING N N 25 IKR O38 C39 SING N N 26 IKR C3 H3 SING N N 27 IKR C6 H6 SING N N 28 IKR C11 H11 SING N N 29 IKR C11 H11A SING N N 30 IKR C11 H11B SING N N 31 IKR C16 H16 SING N E 32 IKR C16 H16A SING N N 33 IKR C21 H21 SING N N 34 IKR C22 H22 SING N N 35 IKR C23 H23 SING N N 36 IKR C24 H24 SING N N 37 IKR C32 H32 SING N N 38 IKR C32 H32A SING N N 39 IKR C32 H32B SING N N 40 IKR C39 H39 SING N N 41 IKR C39 H39A SING N N 42 IKR C39 H39B SING N N 43 IKR C40 H40 SING N N 44 IKR C40 H40A SING N N 45 IKR C40 H40B 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 IKR SMILES ACDLabs 10.04 "O=C(OC)\C(=N\OC)c1c(cccc1)COc2cc(c(I)cc2C)C" IKR SMILES_CANONICAL CACTVS 3.341 "CO\N=C(C(=O)OC)/c1ccccc1COc2cc(C)c(I)cc2C" IKR SMILES CACTVS 3.341 "CON=C(C(=O)OC)c1ccccc1COc2cc(C)c(I)cc2C" IKR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1I)C)OCc2ccccc2/C(=N\OC)/C(=O)OC" IKR SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1I)C)OCc2ccccc2C(=NOC)C(=O)OC" IKR InChI InChI 1.03 "InChI=1S/C19H20INO4/c1-12-10-17(13(2)9-16(12)20)25-11-14-7-5-6-8-15(14)18(21-24-4)19(22)23-3/h5-10H,11H2,1-4H3/b21-18+" IKR InChIKey InChI 1.03 QNSHGJNFUSNVMK-DYTRJAOYSA-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 IKR "SYSTEMATIC NAME" ACDLabs 10.04 "methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate" IKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2E)-2-[2-[(4-iodo-2,5-dimethyl-phenoxy)methyl]phenyl]-2-methoxyimino-ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IKR "Create component" 2009-04-13 RCSB IKR "Modify aromatic_flag" 2011-06-04 RCSB IKR "Modify descriptor" 2011-06-04 RCSB #