data_K6S # _chem_comp.id K6S _chem_comp.name "N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-01 _chem_comp.pdbx_modified_date 2019-11-22 _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 276.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6S _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 6MXZ _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 K6S N1 N1 N 0 1 N N N 8.883 -33.367 -26.094 -0.176 0.111 -0.008 N1 K6S 1 K6S C4 C1 C 0 1 Y N N 10.581 -29.634 -27.396 4.673 0.011 0.002 C4 K6S 2 K6S C5 C2 C 0 1 Y N N 10.360 -30.951 -27.023 3.458 -0.644 0.003 C5 K6S 3 K6S C6 C3 C 0 1 Y N N 9.551 -31.788 -27.785 2.272 0.092 -0.004 C6 K6S 4 K6S C7 C4 C 0 1 N N N 11.492 -28.747 -26.563 5.954 -0.782 0.009 C7 K6S 5 K6S C8 C5 C 0 1 N N N 12.462 -27.949 -27.432 6.770 -0.445 -1.241 C8 K6S 6 K6S C10 C6 C 0 1 N N N 9.332 -33.203 -27.337 0.967 -0.603 -0.001 C10 K6S 7 K6S C13 C7 C 0 1 N N N 9.959 -33.934 -23.238 -3.948 -0.263 -0.005 C13 K6S 8 K6S C15 C8 C 0 1 N N N 12.082 -32.126 -22.080 -7.446 1.138 -0.007 C15 K6S 9 K6S C17 C9 C 0 1 N N N 10.779 -30.216 -23.019 -6.479 -0.796 1.246 C17 K6S 10 K6S C1 C10 C 0 1 Y N N 8.925 -31.282 -28.917 2.324 1.487 -0.012 C1 K6S 11 K6S C11 C11 C 0 1 N N N 8.891 -34.664 -25.437 -1.469 -0.577 -0.006 C11 K6S 12 K6S C12 C12 C 0 1 N N N 10.053 -34.811 -24.472 -2.597 0.456 -0.008 C12 K6S 13 K6S C14 C13 C 0 1 N N N 10.689 -31.643 -22.481 -6.346 0.074 -0.005 C14 K6S 14 K6S C16 C14 C 0 1 N N N 9.762 -31.682 -21.270 -6.481 -0.802 -1.252 C16 K6S 15 K6S C2 C15 C 0 1 Y N N 9.135 -29.969 -29.295 3.545 2.129 -0.014 C2 K6S 16 K6S C3 C16 C 0 1 Y N N 9.960 -29.151 -28.543 4.717 1.393 -0.013 C3 K6S 17 K6S C9 C17 C 0 1 N N N 10.703 -27.809 -25.653 6.765 -0.430 1.258 C9 K6S 18 K6S N2 N2 N 0 1 N N N 10.136 -32.515 -23.547 -5.031 0.730 -0.007 N2 K6S 19 K6S O1 O1 O 0 1 N N N 9.560 -34.149 -28.092 0.925 -1.817 0.007 O1 K6S 20 K6S H12 H1 H 0 1 N N N 8.530 -32.574 -25.598 -0.143 1.080 -0.010 H12 K6S 21 K6S H4 H2 H 0 1 N N N 10.824 -31.334 -26.126 3.425 -1.723 0.010 H4 K6S 22 K6S H5 H3 H 0 1 N N N 12.093 -29.404 -25.917 5.722 -1.847 0.015 H5 K6S 23 K6S H7 H4 H 0 1 N N N 13.100 -27.323 -26.791 6.192 -0.697 -2.130 H7 K6S 24 K6S H8 H5 H 0 1 N N N 13.091 -28.642 -28.010 7.002 0.620 -1.247 H8 K6S 25 K6S H6 H6 H 0 1 N N N 11.894 -27.307 -28.121 7.697 -1.019 -1.235 H6 K6S 26 K6S H17 H7 H 0 1 N N N 8.969 -34.075 -22.779 -4.028 -0.889 -0.894 H17 K6S 27 K6S H18 H8 H 0 1 N N N 10.740 -34.241 -22.526 -4.027 -0.885 0.886 H18 K6S 28 K6S H21 H9 H 0 1 N N N 12.483 -31.474 -21.290 -7.349 1.762 0.882 H21 K6S 29 K6S H22 H10 H 0 1 N N N 12.018 -33.159 -21.706 -7.350 1.758 -0.899 H22 K6S 30 K6S H20 H11 H 0 1 N N N 12.747 -32.093 -22.955 -8.421 0.651 -0.005 H20 K6S 31 K6S H28 H12 H 0 1 N N N 11.188 -29.555 -22.240 -7.455 -1.282 1.248 H28 K6S 32 K6S H26 H13 H 0 1 N N N 11.439 -30.197 -23.899 -5.696 -1.554 1.248 H26 K6S 33 K6S H27 H14 H 0 1 N N N 9.775 -29.868 -23.305 -6.383 -0.172 2.135 H27 K6S 34 K6S H1 H15 H 0 1 N N N 8.274 -31.915 -29.502 1.410 2.062 -0.018 H1 K6S 35 K6S H13 H16 H 0 1 N N N 7.950 -34.785 -24.880 -1.549 -1.204 -0.894 H13 K6S 36 K6S H14 H17 H 0 1 N N N 8.966 -35.449 -26.204 -1.548 -1.200 0.886 H14 K6S 37 K6S H15 H18 H 0 1 N N N 10.098 -35.860 -24.145 -2.519 1.078 -0.899 H15 K6S 38 K6S H16 H19 H 0 1 N N N 10.979 -34.554 -25.007 -2.518 1.082 0.881 H16 K6S 39 K6S H25 H20 H 0 1 N N N 10.167 -31.037 -20.476 -7.456 -1.288 -1.251 H25 K6S 40 K6S H23 H21 H 0 1 N N N 8.764 -31.322 -21.561 -6.385 -0.182 -2.144 H23 K6S 41 K6S H24 H22 H 0 1 N N N 9.686 -32.715 -20.900 -5.697 -1.559 -1.251 H24 K6S 42 K6S H2 H23 H 0 1 N N N 8.654 -29.580 -30.180 3.586 3.208 -0.021 H2 K6S 43 K6S H3 H24 H 0 1 N N N 10.123 -28.128 -28.850 5.670 1.901 -0.014 H3 K6S 44 K6S H11 H25 H 0 1 N N N 10.009 -28.396 -25.033 6.184 -0.670 2.148 H11 K6S 45 K6S H9 H26 H 0 1 N N N 11.399 -27.258 -25.003 7.692 -1.003 1.263 H9 K6S 46 K6S H10 H27 H 0 1 N N N 10.133 -27.096 -26.267 6.997 0.635 1.252 H10 K6S 47 K6S H29 H28 H 0 1 N N N 10.752 -32.455 -24.332 -4.942 1.364 0.773 H29 K6S 48 # # 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 K6S C2 C1 DOUB Y N 1 K6S C2 C3 SING Y N 2 K6S C1 C6 SING Y N 3 K6S C3 C4 DOUB Y N 4 K6S O1 C10 DOUB N N 5 K6S C6 C10 SING N N 6 K6S C6 C5 DOUB Y N 7 K6S C8 C7 SING N N 8 K6S C4 C5 SING Y N 9 K6S C4 C7 SING N N 10 K6S C10 N1 SING N N 11 K6S C7 C9 SING N N 12 K6S N1 C11 SING N N 13 K6S C11 C12 SING N N 14 K6S C12 C13 SING N N 15 K6S N2 C13 SING N N 16 K6S N2 C14 SING N N 17 K6S C17 C14 SING N N 18 K6S C14 C15 SING N N 19 K6S C14 C16 SING N N 20 K6S N1 H12 SING N N 21 K6S C5 H4 SING N N 22 K6S C7 H5 SING N N 23 K6S C8 H7 SING N N 24 K6S C8 H8 SING N N 25 K6S C8 H6 SING N N 26 K6S C13 H17 SING N N 27 K6S C13 H18 SING N N 28 K6S C15 H21 SING N N 29 K6S C15 H22 SING N N 30 K6S C15 H20 SING N N 31 K6S C17 H28 SING N N 32 K6S C17 H26 SING N N 33 K6S C17 H27 SING N N 34 K6S C1 H1 SING N N 35 K6S C11 H13 SING N N 36 K6S C11 H14 SING N N 37 K6S C12 H15 SING N N 38 K6S C12 H16 SING N N 39 K6S C16 H25 SING N N 40 K6S C16 H23 SING N N 41 K6S C16 H24 SING N N 42 K6S C2 H2 SING N N 43 K6S C3 H3 SING N N 44 K6S C9 H11 SING N N 45 K6S C9 H9 SING N N 46 K6S C9 H10 SING N N 47 K6S N2 H29 SING N N 48 # # 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 K6S SMILES ACDLabs 12.01 "N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O" K6S InChI InChI 1.03 "InChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20)" K6S InChIKey InChI 1.03 CNTJLQUUYDXEFL-UHFFFAOYSA-N K6S SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C" K6S SMILES CACTVS 3.385 "CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C" K6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C" K6S SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C" # # 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 K6S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide" K6S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(~{tert}-butylamino)propyl]-3-propan-2-yl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K6S "Create component" 2018-11-01 RCSB K6S "Initial release" 2019-11-27 RCSB ##