data_K6M # _chem_comp.id K6M _chem_comp.name "N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 F3 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 302.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6M _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 6MXY _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 K6M N1 N1 N 0 1 N N N -11.928 27.175 -1.616 -0.686 0.233 -0.000 N1 K6M 1 K6M C4 C1 C 0 1 Y N N -13.350 28.160 -5.545 4.163 0.300 0.005 C4 K6M 2 K6M C5 C2 C 0 1 Y N N -12.931 27.478 -4.432 2.972 -0.396 0.002 C5 K6M 3 K6M C6 C3 C 0 1 Y N N -13.646 27.564 -3.244 1.762 0.299 0.002 C6 K6M 4 K6M C7 C4 C 0 1 N N N -12.567 28.057 -6.821 5.471 -0.448 -0.002 C7 K6M 5 K6M C8 C5 C 0 1 N N N -13.149 26.856 -2.028 0.481 -0.441 0.000 C8 K6M 6 K6M C10 C6 C 0 1 N N N -10.395 25.384 -0.750 -3.118 0.495 0.005 C10 K6M 7 K6M C13 C7 C 0 1 N N N -8.087 24.435 -4.195 -6.953 -0.901 1.253 C13 K6M 8 K6M C15 C8 C 0 1 N N N -8.803 26.578 -5.311 -6.957 -0.887 -1.246 C15 K6M 9 K6M C1 C9 C 0 1 Y N N -14.700 28.438 -3.133 1.765 1.695 0.004 C1 K6M 10 K6M C11 C10 C 0 1 N N N -9.173 25.690 -1.585 -4.443 -0.271 0.003 C11 K6M 11 K6M C12 C11 C 0 1 N N N -8.419 25.915 -3.974 -6.850 -0.017 0.008 C12 K6M 12 K6M C14 C12 C 0 1 N N N -7.209 26.648 -3.397 -7.986 1.008 0.016 C14 K6M 13 K6M C2 C13 C 0 1 Y N N -15.116 29.117 -4.260 2.963 2.379 0.007 C2 K6M 14 K6M C3 C14 C 0 1 Y N N -14.452 28.990 -5.459 4.160 1.684 0.007 C3 K6M 15 K6M C9 C15 C 0 1 N N N -11.306 26.563 -0.454 -1.954 -0.500 -0.002 C9 K6M 16 K6M F1 F1 F 0 1 N N N -12.598 26.894 -7.238 5.544 -1.250 -1.145 F1 K6M 17 K6M F2 F2 F 0 1 N N N -11.277 28.415 -6.752 6.531 0.465 -0.004 F2 K6M 18 K6M F3 F3 F 0 1 N N N -13.007 28.795 -7.755 5.553 -1.254 1.139 F3 K6M 19 K6M N2 N2 N 0 1 N N N -9.486 26.110 -2.953 -5.559 0.684 0.010 N2 K6M 20 K6M O1 O1 O 0 1 N N N -13.832 26.035 -1.487 0.482 -1.656 -0.002 O1 K6M 21 K6M H5 H1 H 0 1 N N N -11.415 27.865 -2.126 -0.686 1.203 0.005 H5 K6M 22 K6M H4 H2 H 0 1 N N N -12.040 26.870 -4.479 2.976 -1.476 0.000 H4 K6M 23 K6M H9 H3 H 0 1 N N N -10.987 24.626 -1.283 -3.061 1.126 -0.881 H9 K6M 24 K6M H8 H4 H 0 1 N N N -10.053 24.973 0.211 -3.059 1.116 0.899 H8 K6M 25 K6M H13 H5 H 0 1 N N N -7.815 23.972 -3.235 -6.143 -1.631 1.247 H13 K6M 26 K6M H14 H6 H 0 1 N N N -8.965 23.921 -4.614 -6.877 -0.281 2.146 H14 K6M 27 K6M H15 H7 H 0 1 N N N -7.243 24.349 -4.896 -7.911 -1.421 1.251 H15 K6M 28 K6M H19 H8 H 0 1 N N N -9.039 27.639 -5.140 -7.915 -1.407 -1.247 H19 K6M 29 K6M H20 H9 H 0 1 N N N -7.961 26.498 -6.015 -6.884 -0.257 -2.132 H20 K6M 30 K6M H21 H10 H 0 1 N N N -9.683 26.070 -5.733 -6.147 -1.617 -1.251 H21 K6M 31 K6M H1 H11 H 0 1 N N N -15.193 28.590 -2.184 0.832 2.238 0.004 H1 K6M 32 K6M H10 H12 H 0 1 N N N -8.550 24.785 -1.633 -4.502 -0.892 -0.890 H10 K6M 33 K6M H11 H13 H 0 1 N N N -8.610 26.497 -1.094 -4.499 -0.902 0.890 H11 K6M 34 K6M H18 H14 H 0 1 N N N -6.922 26.186 -2.441 -7.911 1.628 0.909 H18 K6M 35 K6M H16 H15 H 0 1 N N N -6.369 26.581 -4.104 -7.914 1.638 -0.871 H16 K6M 36 K6M H17 H16 H 0 1 N N N -7.465 27.705 -3.231 -8.945 0.488 0.014 H17 K6M 37 K6M H2 H17 H 0 1 N N N -15.981 29.761 -4.200 2.967 3.459 0.008 H2 K6M 38 K6M H3 H18 H 0 1 N N N -14.790 29.536 -6.328 5.095 2.224 0.009 H3 K6M 39 K6M H6 H19 H 0 1 N N N -10.710 27.333 0.057 -2.013 -1.121 -0.895 H6 K6M 40 K6M H7 H20 H 0 1 N N N -12.106 26.214 0.216 -2.011 -1.131 0.885 H7 K6M 41 K6M H12 H21 H 0 1 N N N -9.706 27.085 -2.928 -5.493 1.323 -0.768 H12 K6M 42 # # 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 K6M F3 C7 SING N N 1 K6M F1 C7 SING N N 2 K6M C7 F2 SING N N 3 K6M C7 C4 SING N N 4 K6M C4 C3 DOUB Y N 5 K6M C4 C5 SING Y N 6 K6M C3 C2 SING Y N 7 K6M C15 C12 SING N N 8 K6M C5 C6 DOUB Y N 9 K6M C2 C1 DOUB Y N 10 K6M C13 C12 SING N N 11 K6M C12 C14 SING N N 12 K6M C12 N2 SING N N 13 K6M C6 C1 SING Y N 14 K6M C6 C8 SING N N 15 K6M N2 C11 SING N N 16 K6M C8 N1 SING N N 17 K6M C8 O1 DOUB N N 18 K6M N1 C9 SING N N 19 K6M C11 C10 SING N N 20 K6M C10 C9 SING N N 21 K6M N1 H5 SING N N 22 K6M C5 H4 SING N N 23 K6M C10 H9 SING N N 24 K6M C10 H8 SING N N 25 K6M C13 H13 SING N N 26 K6M C13 H14 SING N N 27 K6M C13 H15 SING N N 28 K6M C15 H19 SING N N 29 K6M C15 H20 SING N N 30 K6M C15 H21 SING N N 31 K6M C1 H1 SING N N 32 K6M C11 H10 SING N N 33 K6M C11 H11 SING N N 34 K6M C14 H18 SING N N 35 K6M C14 H16 SING N N 36 K6M C14 H17 SING N N 37 K6M C2 H2 SING N N 38 K6M C3 H3 SING N N 39 K6M C9 H6 SING N N 40 K6M C9 H7 SING N N 41 K6M N2 H12 SING N N 42 # # 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 K6M SMILES ACDLabs 12.01 "N(CCCNC(C)(C)C)C(c1cc(ccc1)C(F)(F)F)=O" K6M InChI InChI 1.03 "InChI=1S/C15H21F3N2O/c1-14(2,3)20-9-5-8-19-13(21)11-6-4-7-12(10-11)15(16,17)18/h4,6-7,10,20H,5,8-9H2,1-3H3,(H,19,21)" K6M InChIKey InChI 1.03 UTBTYWGTMLPLJP-UHFFFAOYSA-N K6M SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F" K6M SMILES CACTVS 3.385 "CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F" K6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F" K6M SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NCCCNC(=O)c1cccc(c1)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 K6M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide" K6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(~{tert}-butylamino)propyl]-3-(trifluoromethyl)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 K6M "Create component" 2018-11-01 RCSB K6M "Initial release" 2019-11-27 RCSB ##