data_2KN # _chem_comp.id 2KN _chem_comp.name "N,N',N''-triethylbenzene-1,3,5-tricarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-20 _chem_comp.pdbx_modified_date 2014-03-07 _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 291.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KN _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 4NCW _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 2KN C11 C11 C 0 1 N N N -2.251 16.566 82.921 3.592 -4.448 -0.002 C11 2KN 1 2KN C10 C10 C 0 1 N N N -2.870 17.847 82.403 2.069 -4.300 -0.003 C10 2KN 2 2KN N9 N9 N 0 1 N N N -4.331 17.589 82.249 1.716 -2.878 0.001 N9 2KN 3 2KN C7 C7 C 0 1 N N N -5.226 18.604 82.113 0.420 -2.506 0.001 C7 2KN 4 2KN O8 O8 O 0 1 N N N -4.828 19.776 82.127 -0.455 -3.349 -0.003 O8 2KN 5 2KN C4 C4 C 0 1 Y N N -6.634 18.301 82.060 0.064 -1.071 0.005 C4 2KN 6 2KN C5 C5 C 0 1 Y N N -7.536 19.375 82.084 1.068 -0.103 0.003 C5 2KN 7 2KN C3 C3 C 0 1 Y N N -7.190 17.007 82.083 -1.276 -0.685 0.004 C3 2KN 8 2KN C2 C2 C 0 1 Y N N -8.574 16.774 82.069 -1.612 0.668 0.002 C2 2KN 9 2KN C17 C17 C 0 1 N N N -9.027 15.422 82.092 -3.033 1.077 -0.001 C17 2KN 10 2KN O18 O18 O 0 1 N N N -8.200 14.510 82.111 -3.326 2.256 -0.004 O18 2KN 11 2KN N19 N19 N 0 1 N N N -10.356 15.142 82.206 -4.003 0.141 0.001 N19 2KN 12 2KN C20 C20 C 0 1 N N N -10.834 13.759 82.304 -5.411 0.546 -0.001 C20 2KN 13 2KN C21 C21 C 0 1 N N N -12.230 13.778 82.939 -6.300 -0.699 0.001 C21 2KN 14 2KN C1 C1 C 0 1 Y N N -9.417 17.887 82.069 -0.608 1.635 0.000 C1 2KN 15 2KN C6 C6 C 0 1 Y N N -8.932 19.195 82.066 0.732 1.250 0.002 C6 2KN 16 2KN C12 C12 C 0 1 N N N -9.874 20.242 82.104 1.796 2.276 -0.001 C12 2KN 17 2KN O13 O13 O 0 1 N N N -11.083 19.989 82.148 1.503 3.456 -0.004 O13 2KN 18 2KN N14 N14 N 0 1 N N N -9.436 21.509 82.223 3.091 1.904 0.001 N14 2KN 19 2KN C15 C15 C 0 1 N N N -10.369 22.622 82.359 4.146 2.920 -0.001 C15 2KN 20 2KN C16 C16 C 0 1 N N N -9.573 23.742 83.063 5.514 2.236 0.002 C16 2KN 21 2KN H1 H1 H 0 1 N N N -1.168 16.708 83.051 3.854 -5.505 -0.005 H1 2KN 22 2KN H2 H2 H 0 1 N N N -2.705 16.304 83.888 4.004 -3.968 -0.890 H2 2KN 23 2KN H3 H3 H 0 1 N N N -2.430 15.755 82.200 4.002 -3.974 0.890 H3 2KN 24 2KN H4 H4 H 0 1 N N N -2.428 18.115 81.432 1.659 -4.774 -0.895 H4 2KN 25 2KN H5 H5 H 0 1 N N N -2.703 18.665 83.120 1.656 -4.780 0.885 H5 2KN 26 2KN H6 H6 H 0 1 N N N -4.661 16.645 82.246 2.414 -2.205 0.004 H6 2KN 27 2KN H7 H7 H 0 1 N N N -7.144 20.381 82.118 2.105 -0.402 0.004 H7 2KN 28 2KN H8 H8 H 0 1 N N N -6.523 16.158 82.113 -2.053 -1.435 0.005 H8 2KN 29 2KN H9 H9 H 0 1 N N N -11.017 15.893 82.223 -3.770 -0.800 0.004 H9 2KN 30 2KN H10 H10 H 0 1 N N N -10.887 13.312 81.301 -5.619 1.143 0.887 H10 2KN 31 2KN H11 H11 H 0 1 N N N -10.148 13.171 82.931 -5.618 1.138 -0.893 H11 2KN 32 2KN H12 H12 H 0 1 N N N -12.609 12.749 83.023 -6.092 -1.296 -0.887 H12 2KN 33 2KN H13 H13 H 0 1 N N N -12.171 14.229 83.940 -6.094 -1.291 0.893 H13 2KN 34 2KN H14 H14 H 0 1 N N N -12.911 14.370 82.310 -7.348 -0.398 -0.000 H14 2KN 35 2KN H15 H15 H 0 1 N N N -10.485 17.729 82.071 -0.869 2.684 -0.001 H15 2KN 36 2KN H16 H16 H 0 1 N N N -8.453 21.691 82.218 3.325 0.962 0.004 H16 2KN 37 2KN H17 H17 H 0 1 N N N -10.713 22.958 81.370 4.052 3.540 -0.893 H17 2KN 38 2KN H18 H18 H 0 1 N N N -11.236 22.325 82.968 4.051 3.545 0.887 H18 2KN 39 2KN H19 H19 H 0 1 N N N -10.219 24.621 83.200 5.609 1.616 0.894 H19 2KN 40 2KN H20 H20 H 0 1 N N N -9.227 23.385 84.044 5.610 1.611 -0.886 H20 2KN 41 2KN H21 H21 H 0 1 N N N -8.705 24.018 82.446 6.299 2.992 -0.000 H21 2KN 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 2KN C4 C3 DOUB Y N 1 2KN C4 C5 SING Y N 2 2KN C4 C7 SING N N 3 2KN C6 C1 SING Y N 4 2KN C6 C5 DOUB Y N 5 2KN C6 C12 SING N N 6 2KN C2 C1 DOUB Y N 7 2KN C2 C3 SING Y N 8 2KN C2 C17 SING N N 9 2KN C17 O18 DOUB N N 10 2KN C17 N19 SING N N 11 2KN C12 O13 DOUB N N 12 2KN C12 N14 SING N N 13 2KN C7 O8 DOUB N N 14 2KN C7 N9 SING N N 15 2KN N19 C20 SING N N 16 2KN N14 C15 SING N N 17 2KN N9 C10 SING N N 18 2KN C20 C21 SING N N 19 2KN C15 C16 SING N N 20 2KN C10 C11 SING N N 21 2KN C11 H1 SING N N 22 2KN C11 H2 SING N N 23 2KN C11 H3 SING N N 24 2KN C10 H4 SING N N 25 2KN C10 H5 SING N N 26 2KN N9 H6 SING N N 27 2KN C5 H7 SING N N 28 2KN C3 H8 SING N N 29 2KN N19 H9 SING N N 30 2KN C20 H10 SING N N 31 2KN C20 H11 SING N N 32 2KN C21 H12 SING N N 33 2KN C21 H13 SING N N 34 2KN C21 H14 SING N N 35 2KN C1 H15 SING N N 36 2KN N14 H16 SING N N 37 2KN C15 H17 SING N N 38 2KN C15 H18 SING N N 39 2KN C16 H19 SING N N 40 2KN C16 H20 SING N N 41 2KN C16 H21 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 2KN SMILES ACDLabs 12.01 "O=C(NCC)c1cc(cc(C(=O)NCC)c1)C(=O)NCC" 2KN InChI InChI 1.03 "InChI=1S/C15H21N3O3/c1-4-16-13(19)10-7-11(14(20)17-5-2)9-12(8-10)15(21)18-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)" 2KN InChIKey InChI 1.03 OHEQFYRYAKNXEC-UHFFFAOYSA-N 2KN SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC" 2KN SMILES CACTVS 3.385 "CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC" 2KN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC" 2KN SMILES "OpenEye OEToolkits" 1.7.6 "CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC" # 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 2KN "SYSTEMATIC NAME" ACDLabs 12.01 "N,N',N''-triethylbenzene-1,3,5-tricarboxamide" 2KN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N1,N3,N5-triethylbenzene-1,3,5-tricarboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2KN "Create component" 2013-11-20 RCSB 2KN "Initial release" 2014-03-12 RCSB #