data_KBR # _chem_comp.id KBR _chem_comp.name Icaridin _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H23 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Picaridin; Bayrepel; KBR 3023" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 229.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBR _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 5EL2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KBR C4 C1 C 0 1 N N N -1.145 -4.850 -40.529 2.548 1.242 0.500 C4 KBR 1 KBR C5 C2 C 0 1 N N S -2.502 -4.662 -41.204 1.801 0.290 -0.440 C5 KBR 2 KBR C6 C3 C 0 1 N N N -2.712 -5.129 -43.636 -0.588 -0.204 -0.233 C6 KBR 3 KBR C11 C4 C 0 1 N N N -3.244 -3.535 -40.522 1.911 -1.142 0.088 C11 KBR 4 KBR C7 C5 C 0 1 N N R -2.919 -4.896 -46.189 -2.876 -0.868 -0.090 C7 KBR 5 KBR C8 C6 C 0 1 N N N -2.286 -6.054 -46.959 -4.155 -0.193 0.411 C8 KBR 6 KBR C9 C7 C 0 1 N N N -2.631 -6.004 -48.443 -3.876 0.503 1.744 C9 KBR 7 KBR C10 C8 C 0 1 N N N -4.443 -5.022 -46.099 -3.183 -1.668 -1.357 C10 KBR 8 KBR C12 C9 C 0 1 N N N -4.527 -4.153 -40.034 3.382 -1.560 0.126 C12 KBR 9 KBR N1 N1 N 0 1 N N N -2.223 -4.382 -42.627 0.388 0.689 -0.491 N1 KBR 10 KBR C3 C10 C 0 1 N N N -0.238 -3.656 -40.794 2.319 2.686 0.046 C3 KBR 11 KBR O2 O1 O 0 1 N N N -2.278 -4.818 -44.901 -1.879 0.145 -0.386 O2 KBR 12 KBR O1 O2 O 0 1 N N N -3.455 -6.092 -43.398 -0.302 -1.325 0.139 O1 KBR 13 KBR C1 C11 C 0 1 N N N -1.307 -3.258 -42.903 0.058 2.080 -0.830 C1 KBR 14 KBR C2 C12 C 0 1 N N N 0.013 -3.512 -42.294 0.825 3.013 0.114 C2 KBR 15 KBR O3 O3 O 0 1 N N N -5.142 -3.120 -39.249 3.477 -2.935 0.502 O3 KBR 16 KBR H1 H1 H 0 1 N N N -1.294 -4.956 -39.444 2.174 1.117 1.516 H1 KBR 17 KBR H2 H2 H 0 1 N N N -0.669 -5.759 -40.924 3.614 1.017 0.474 H2 KBR 18 KBR H3 H3 H 0 1 N N N -3.084 -5.591 -41.112 2.235 0.346 -1.438 H3 KBR 19 KBR H4 H4 H 0 1 N N N -2.659 -3.142 -39.678 1.493 -1.192 1.093 H4 KBR 20 KBR H5 H5 H 0 1 N N N -3.452 -2.723 -41.234 1.359 -1.814 -0.569 H5 KBR 21 KBR H6 H6 H 0 1 N N N -2.699 -3.972 -46.744 -2.494 -1.539 0.680 H6 KBR 22 KBR H7 H7 H 0 1 N N N -2.653 -7.003 -46.540 -4.488 0.543 -0.321 H7 KBR 23 KBR H8 H8 H 0 1 N N N -1.193 -6.001 -46.846 -4.932 -0.945 0.549 H8 KBR 24 KBR H9 H9 H 0 1 N N N -2.157 -6.852 -48.959 -3.544 -0.233 2.476 H9 KBR 25 KBR H10 H10 H 0 1 N N N -3.722 -6.062 -48.568 -3.099 1.255 1.606 H10 KBR 26 KBR H11 H11 H 0 1 N N N -2.263 -5.061 -48.873 -4.788 0.984 2.100 H11 KBR 27 KBR H12 H12 H 0 1 N N N -4.850 -4.168 -45.538 -2.272 -2.148 -1.713 H12 KBR 28 KBR H13 H13 H 0 1 N N N -4.870 -5.031 -47.112 -3.932 -2.428 -1.134 H13 KBR 29 KBR H14 H14 H 0 1 N N N -4.704 -5.958 -45.582 -3.565 -0.997 -2.127 H14 KBR 30 KBR H15 H15 H 0 1 N N N -5.171 -4.435 -40.880 3.825 -1.421 -0.860 H15 KBR 31 KBR H16 H16 H 0 1 N N N -4.322 -5.041 -39.418 3.915 -0.947 0.853 H16 KBR 32 KBR H17 H17 H 0 1 N N N 0.721 -3.806 -40.277 2.869 3.363 0.698 H17 KBR 33 KBR H18 H18 H 0 1 N N N -0.719 -2.742 -40.416 2.669 2.804 -0.980 H18 KBR 34 KBR H19 H19 H 0 1 N N N -1.189 -3.145 -43.991 0.349 2.284 -1.860 H19 KBR 35 KBR H20 H20 H 0 1 N N N -1.729 -2.334 -42.482 -1.013 2.241 -0.712 H20 KBR 36 KBR H21 H21 H 0 1 N N N 0.450 -4.437 -42.699 0.469 2.872 1.135 H21 KBR 37 KBR H22 H22 H 0 1 N N N 0.693 -2.669 -42.489 0.665 4.048 -0.187 H22 KBR 38 KBR H23 H23 H 0 1 N N N -5.968 -3.435 -38.901 4.384 -3.269 0.547 H23 KBR 39 # # 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 KBR C9 C8 SING N N 1 KBR C8 C7 SING N N 2 KBR C7 C10 SING N N 3 KBR C7 O2 SING N N 4 KBR O2 C6 SING N N 5 KBR C6 O1 DOUB N N 6 KBR C6 N1 SING N N 7 KBR C1 N1 SING N N 8 KBR C1 C2 SING N N 9 KBR N1 C5 SING N N 10 KBR C2 C3 SING N N 11 KBR C5 C4 SING N N 12 KBR C5 C11 SING N N 13 KBR C3 C4 SING N N 14 KBR C11 C12 SING N N 15 KBR C12 O3 SING N N 16 KBR C4 H1 SING N N 17 KBR C4 H2 SING N N 18 KBR C5 H3 SING N N 19 KBR C11 H4 SING N N 20 KBR C11 H5 SING N N 21 KBR C7 H6 SING N N 22 KBR C8 H7 SING N N 23 KBR C8 H8 SING N N 24 KBR C9 H9 SING N N 25 KBR C9 H10 SING N N 26 KBR C9 H11 SING N N 27 KBR C10 H12 SING N N 28 KBR C10 H13 SING N N 29 KBR C10 H14 SING N N 30 KBR C12 H15 SING N N 31 KBR C12 H16 SING N N 32 KBR C3 H17 SING N N 33 KBR C3 H18 SING N N 34 KBR C1 H19 SING N N 35 KBR C1 H20 SING N N 36 KBR C2 H21 SING N N 37 KBR C2 H22 SING N N 38 KBR O3 H23 SING N N 39 # # 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 KBR InChI InChI 1.03 "InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3/t10-,11+/m1/s1" KBR InChIKey InChI 1.03 QLHULAHOXSSASE-MNOVXSKESA-N KBR SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO" KBR SMILES CACTVS 3.385 "CC[CH](C)OC(=O)N1CCCC[CH]1CCO" KBR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO" KBR SMILES "OpenEye OEToolkits" 2.0.4 "CCC(C)OC(=O)N1CCCCC1CCO" # _pdbx_chem_comp_identifier.comp_id KBR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "[(2~{R})-butan-2-yl] (2~{S})-2-(2-hydroxyethyl)piperidine-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KBR "Create component" 2015-11-04 EBI KBR "Initial release" 2016-08-31 RCSB KBR "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 KBR Picaridin ? ? 2 KBR Bayrepel ? ? 3 KBR "KBR 3023" ? ? ##