data_4KM # _chem_comp.id 4KM _chem_comp.name "tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2015-08-21 _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 423.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KM _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 5AVI _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 4KM C2 C1 C 0 1 Y N N 136.731 24.433 65.360 -2.777 2.574 -0.056 C2 4KM 1 4KM C3 C2 C 0 1 Y N N 136.940 23.116 65.019 -1.484 2.084 -0.094 C3 4KM 2 4KM C18 C3 C 0 1 Y N N 140.338 17.354 65.840 4.141 -0.669 -0.251 C18 4KM 3 4KM C20 C4 C 0 1 Y N N 139.184 17.315 63.769 4.686 1.672 -0.314 C20 4KM 4 4KM C17 C5 C 0 1 Y N N 140.050 18.681 65.992 2.797 -0.354 -0.199 C17 4KM 5 4KM C21 C6 C 0 1 Y N N 138.874 18.653 63.910 3.342 1.985 -0.273 C21 4KM 6 4KM C6 C7 C 0 1 Y N N 139.043 24.848 65.023 -3.640 0.342 0.029 C6 4KM 7 4KM C5 C8 C 0 1 Y N N 139.257 23.535 64.676 -2.337 -0.160 -0.005 C5 4KM 8 4KM C1 C9 C 0 1 Y N N 137.795 25.304 65.363 -3.852 1.705 0.007 C1 4KM 9 4KM C4 C10 C 0 1 Y N N 138.187 22.642 64.673 -1.258 0.723 -0.069 C4 4KM 10 4KM C19 C11 C 0 1 Y N N 139.929 16.651 64.726 5.089 0.343 -0.309 C19 4KM 11 4KM C16 C12 C 0 1 Y N N 139.316 19.322 65.032 2.395 0.973 -0.210 C16 4KM 12 4KM C7 C13 C 0 1 N N N 140.693 23.347 64.367 -2.103 -1.618 0.018 C7 4KM 13 4KM C24 C14 C 0 1 N N N 141.406 14.596 64.256 7.251 0.304 0.689 C24 4KM 14 4KM C26 C15 C 0 1 N N N 142.686 15.353 64.063 8.734 0.056 0.594 C26 4KM 15 4KM C11 C16 C 0 1 N N N 142.544 20.935 64.427 -4.145 -4.687 0.151 C11 4KM 16 4KM C12 C17 C 0 1 N N N 141.638 20.590 62.209 -1.988 -4.208 1.318 C12 4KM 17 4KM C13 C18 C 0 1 N N N 143.224 22.358 62.566 -2.073 -4.260 -1.179 C13 4KM 18 4KM C23 C19 C 0 1 N N N 139.078 14.421 64.854 7.010 -0.614 -1.556 C23 4KM 19 4KM C14 C20 C 0 1 N N N 138.212 21.188 64.350 0.152 0.191 -0.106 C14 4KM 20 4KM C27 C21 C 0 1 N N N 137.607 26.728 65.729 -5.257 2.248 0.054 C27 4KM 21 4KM C10 C22 C 0 1 N N N 142.060 21.650 63.185 -2.842 -3.887 0.090 C10 4KM 22 4KM N22 N1 N 0 1 N N N 140.220 15.263 64.588 6.452 0.024 -0.361 N22 4KM 23 4KM O8 O1 O 0 1 N N N 141.480 24.030 65.006 -0.969 -2.051 -0.012 O8 4KM 24 4KM O25 O2 O 0 1 N N N 141.441 13.381 64.107 6.775 0.756 1.709 O25 4KM 25 4KM O15 O3 O 0 1 N N N 139.095 20.652 65.306 1.072 1.283 -0.170 O15 4KM 26 4KM O9 O4 O 0 1 N N N 140.940 22.548 63.275 -3.147 -2.467 0.071 O9 4KM 27 4KM F28 F1 F 0 1 N N N 136.598 27.299 65.027 -5.881 1.826 1.233 F28 4KM 28 4KM F29 F2 F 0 1 N N N 137.321 26.883 67.046 -5.217 3.646 0.022 F29 4KM 29 4KM F30 F3 F 0 1 N N N 138.713 27.490 65.529 -5.976 1.777 -1.049 F30 4KM 30 4KM H1 H1 H 0 1 N N N 135.742 24.779 65.622 -2.948 3.640 -0.072 H1 4KM 31 4KM H2 H2 H 0 1 N N N 136.102 22.434 65.023 -0.650 2.768 -0.144 H2 4KM 32 4KM H3 H3 H 0 1 N N N 140.899 16.844 66.610 4.454 -1.703 -0.242 H3 4KM 33 4KM H4 H4 H 0 1 N N N 138.839 16.779 62.897 5.423 2.460 -0.364 H4 4KM 34 4KM H5 H5 H 0 1 N N N 140.398 19.219 66.862 2.059 -1.141 -0.150 H5 4KM 35 4KM H6 H6 H 0 1 N N N 138.296 19.166 63.156 3.028 3.019 -0.278 H6 4KM 36 4KM H7 H7 H 0 1 N N N 139.876 25.535 65.028 -4.480 -0.335 0.079 H7 4KM 37 4KM H8 H8 H 0 1 N N N 143.492 14.651 63.804 9.228 0.950 0.213 H8 4KM 38 4KM H9 H9 H 0 1 N N N 142.561 16.083 63.250 9.126 -0.182 1.583 H9 4KM 39 4KM H10 H10 H 0 1 N N N 142.944 15.881 64.993 8.921 -0.778 -0.081 H10 4KM 40 4KM H11 H11 H 0 1 N N N 142.865 21.675 65.175 -4.693 -4.421 1.054 H11 4KM 41 4KM H12 H12 H 0 1 N N N 141.727 20.326 64.841 -4.753 -4.458 -0.724 H12 4KM 42 4KM H13 H13 H 0 1 N N N 143.392 20.283 64.168 -3.916 -5.753 0.165 H13 4KM 43 4KM H14 H14 H 0 1 N N N 140.780 20.036 62.617 -1.060 -3.638 1.274 H14 4KM 44 4KM H15 H15 H 0 1 N N N 141.351 21.061 61.257 -2.536 -3.942 2.222 H15 4KM 45 4KM H16 H16 H 0 1 N N N 142.474 19.896 62.037 -1.759 -5.274 1.332 H16 4KM 46 4KM H17 H17 H 0 1 N N N 143.575 23.150 63.244 -1.844 -5.326 -1.164 H17 4KM 47 4KM H18 H18 H 0 1 N N N 144.038 21.640 62.389 -2.681 -4.031 -2.053 H18 4KM 48 4KM H19 H19 H 0 1 N N N 142.915 22.805 61.609 -1.145 -3.690 -1.222 H19 4KM 49 4KM H20 H20 H 0 1 N N N 138.209 15.048 65.102 6.948 -1.697 -1.452 H20 4KM 50 4KM H21 H21 H 0 1 N N N 138.852 13.818 63.962 6.445 -0.300 -2.433 H21 4KM 51 4KM H22 H22 H 0 1 N N N 139.303 13.755 65.700 8.054 -0.320 -1.671 H22 4KM 52 4KM H23 H23 H 0 1 N N N 137.210 20.746 64.450 0.343 -0.393 0.794 H23 4KM 53 4KM H24 H24 H 0 1 N N N 138.587 21.019 63.330 0.278 -0.443 -0.984 H24 4KM 54 # 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 4KM C12 C10 SING N N 1 4KM C13 C10 SING N N 2 4KM C10 O9 SING N N 3 4KM C10 C11 SING N N 4 4KM O9 C7 SING N N 5 4KM C20 C21 DOUB Y N 6 4KM C20 C19 SING Y N 7 4KM C21 C16 SING Y N 8 4KM C26 C24 SING N N 9 4KM O25 C24 DOUB N N 10 4KM C24 N22 SING N N 11 4KM C14 C4 SING N N 12 4KM C14 O15 SING N N 13 4KM C7 C5 SING N N 14 4KM C7 O8 DOUB N N 15 4KM N22 C19 SING N N 16 4KM N22 C23 SING N N 17 4KM C4 C5 DOUB Y N 18 4KM C4 C3 SING Y N 19 4KM C5 C6 SING Y N 20 4KM C19 C18 DOUB Y N 21 4KM C3 C2 DOUB Y N 22 4KM C6 C1 DOUB Y N 23 4KM F28 C27 SING N N 24 4KM C16 O15 SING N N 25 4KM C16 C17 DOUB Y N 26 4KM C2 C1 SING Y N 27 4KM C1 C27 SING N N 28 4KM F30 C27 SING N N 29 4KM C27 F29 SING N N 30 4KM C18 C17 SING Y N 31 4KM C2 H1 SING N N 32 4KM C3 H2 SING N N 33 4KM C18 H3 SING N N 34 4KM C20 H4 SING N N 35 4KM C17 H5 SING N N 36 4KM C21 H6 SING N N 37 4KM C6 H7 SING N N 38 4KM C26 H8 SING N N 39 4KM C26 H9 SING N N 40 4KM C26 H10 SING N N 41 4KM C11 H11 SING N N 42 4KM C11 H12 SING N N 43 4KM C11 H13 SING N N 44 4KM C12 H14 SING N N 45 4KM C12 H15 SING N N 46 4KM C12 H16 SING N N 47 4KM C13 H17 SING N N 48 4KM C13 H18 SING N N 49 4KM C13 H19 SING N N 50 4KM C23 H20 SING N N 51 4KM C23 H21 SING N N 52 4KM C23 H22 SING N N 53 4KM C14 H23 SING N N 54 4KM C14 H24 SING N N 55 # 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 4KM InChI InChI 1.03 "InChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3" 4KM InChIKey InChI 1.03 YZWZMPWHXSZLBQ-UHFFFAOYSA-N 4KM SMILES_CANONICAL CACTVS 3.385 "CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1" 4KM SMILES CACTVS 3.385 "CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1" 4KM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F" 4KM SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F" # 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 4KM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KM "Create component" 2015-06-18 PDBJ 4KM "Initial release" 2015-08-26 RCSB #