data_K6P # _chem_comp.id K6P _chem_comp.name "N-[3-(tert-butylamino)propyl]-3-iodobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 I 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 360.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6P _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 6MXX _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 K6P N1 N1 N 0 1 N N N 9.900 33.086 26.742 1.692 0.317 0.003 N1 K6P 1 K6P C4 C1 C 0 1 Y N N 9.973 28.738 26.681 -3.153 0.541 0.001 C4 K6P 2 K6P C5 C2 C 0 1 Y N N 10.147 30.115 26.687 -1.984 -0.194 0.007 C5 K6P 3 K6P C6 C3 C 0 1 Y N N 9.685 30.875 27.757 -0.752 0.461 0.003 C6 K6P 4 K6P C7 C4 C 0 1 N N N 9.838 32.368 27.867 0.504 -0.319 0.007 C7 K6P 5 K6P C8 C5 C 0 1 N N N 8.808 33.100 25.779 2.937 -0.457 0.002 C8 K6P 6 K6P C10 C6 C 0 1 N N N 9.895 33.560 23.490 5.431 -0.308 -0.004 C10 K6P 7 K6P C13 C7 C 0 1 N N N 9.682 31.447 21.138 7.918 -1.015 -1.258 C13 K6P 8 K6P C1 C8 C 0 1 Y N N 9.033 30.237 28.806 -0.710 1.857 -0.006 C1 K6P 9 K6P C11 C9 C 0 1 N N N 10.672 31.474 22.300 7.845 -0.133 -0.011 C11 K6P 10 K6P C12 C10 C 0 1 N N N 11.033 30.044 22.696 7.924 -1.010 1.240 C12 K6P 11 K6P C14 C11 C 0 1 N N N 11.932 32.238 21.893 9.014 0.855 -0.015 C14 K6P 12 K6P C2 C12 C 0 1 Y N N 8.852 28.864 28.787 -1.885 2.579 -0.011 C2 K6P 13 K6P C3 C13 C 0 1 Y N N 9.317 28.106 27.729 -3.104 1.924 -0.007 C3 K6P 14 K6P C9 C14 C 0 1 N N N 9.020 34.074 24.631 4.131 0.499 -0.003 C9 K6P 15 K6P I1 I1 I 0 1 N N N 10.666 27.577 25.071 -5.004 -0.440 -0.001 I1 K6P 16 K6P N2 N2 N 0 1 N N N 10.010 32.101 23.469 6.578 0.609 -0.009 N2 K6P 17 K6P O1 O1 O 0 1 N N N 9.889 32.903 28.973 0.464 -1.534 0.015 O1 K6P 18 K6P H5 H1 H 0 1 N N N 10.719 33.629 26.556 1.724 1.286 -0.002 H5 K6P 19 K6P H4 H2 H 0 1 N N N 10.643 30.598 25.858 -2.024 -1.273 0.014 H4 K6P 20 K6P H7 H3 H 0 1 N N N 7.884 33.379 26.306 2.976 -1.083 0.893 H7 K6P 21 K6P H6 H4 H 0 1 N N N 8.700 32.088 25.361 2.972 -1.087 -0.887 H6 K6P 22 K6P H11 H5 H 0 1 N N N 10.902 33.989 23.600 5.470 -0.935 0.887 H11 K6P 23 K6P H10 H6 H 0 1 N N N 9.457 33.891 22.537 5.466 -0.938 -0.893 H10 K6P 24 K6P H16 H7 H 0 1 N N N 8.779 30.896 21.438 7.086 -1.718 -1.255 H16 K6P 25 K6P H17 H8 H 0 1 N N N 9.409 32.477 20.865 7.862 -0.390 -2.149 H17 K6P 26 K6P H18 H9 H 0 1 N N N 10.145 30.949 20.274 8.859 -1.566 -1.260 H18 K6P 27 K6P H1 H10 H 0 1 N N N 8.665 30.815 29.641 0.241 2.369 -0.009 H1 K6P 28 K6P H13 H11 H 0 1 N N N 11.746 30.064 23.533 8.865 -1.561 1.239 H13 K6P 29 K6P H14 H12 H 0 1 N N N 10.123 29.508 23.003 7.872 -0.382 2.129 H14 K6P 30 K6P H15 H13 H 0 1 N N N 11.490 29.530 21.837 7.092 -1.714 1.243 H15 K6P 31 K6P H19 H14 H 0 1 N N N 12.640 32.253 22.735 8.958 1.480 -0.906 H19 K6P 32 K6P H20 H15 H 0 1 N N N 12.399 31.741 21.030 8.962 1.484 0.874 H20 K6P 33 K6P H21 H16 H 0 1 N N N 11.663 33.270 21.621 9.955 0.304 -0.017 H21 K6P 34 K6P H2 H17 H 0 1 N N N 8.342 28.381 29.607 -1.854 3.659 -0.018 H2 K6P 35 K6P H3 H18 H 0 1 N N N 9.172 27.036 27.718 -4.021 2.495 -0.011 H3 K6P 36 K6P H9 H19 H 0 1 N N N 9.491 34.981 25.038 4.092 1.126 -0.894 H9 K6P 37 K6P H8 H20 H 0 1 N N N 8.034 34.328 24.215 4.096 1.129 0.886 H8 K6P 38 K6P H12 H21 H 0 1 N N N 9.083 31.728 23.522 6.533 1.247 0.771 H12 K6P 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 K6P C13 C11 SING N N 1 K6P C14 C11 SING N N 2 K6P C11 C12 SING N N 3 K6P C11 N2 SING N N 4 K6P N2 C10 SING N N 5 K6P C10 C9 SING N N 6 K6P C9 C8 SING N N 7 K6P I1 C4 SING N N 8 K6P C8 N1 SING N N 9 K6P C4 C5 DOUB Y N 10 K6P C4 C3 SING Y N 11 K6P C5 C6 SING Y N 12 K6P N1 C7 SING N N 13 K6P C3 C2 DOUB Y N 14 K6P C6 C7 SING N N 15 K6P C6 C1 DOUB Y N 16 K6P C7 O1 DOUB N N 17 K6P C2 C1 SING Y N 18 K6P N1 H5 SING N N 19 K6P C5 H4 SING N N 20 K6P C8 H7 SING N N 21 K6P C8 H6 SING N N 22 K6P C10 H11 SING N N 23 K6P C10 H10 SING N N 24 K6P C13 H16 SING N N 25 K6P C13 H17 SING N N 26 K6P C13 H18 SING N N 27 K6P C1 H1 SING N N 28 K6P C12 H13 SING N N 29 K6P C12 H14 SING N N 30 K6P C12 H15 SING N N 31 K6P C14 H19 SING N N 32 K6P C14 H20 SING N N 33 K6P C14 H21 SING N N 34 K6P C2 H2 SING N N 35 K6P C3 H3 SING N N 36 K6P C9 H9 SING N N 37 K6P C9 H8 SING N N 38 K6P N2 H12 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 K6P SMILES ACDLabs 12.01 "N(C(c1cc(ccc1)I)=O)CCCNC(C)(C)C" K6P InChI InChI 1.03 "InChI=1S/C14H21IN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)" K6P InChIKey InChI 1.03 YKQSWTFGSUNNEI-UHFFFAOYSA-N K6P SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NCCCNC(=O)c1cccc(I)c1" K6P SMILES CACTVS 3.385 "CC(C)(C)NCCCNC(=O)c1cccc(I)c1" K6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NCCCNC(=O)c1cccc(c1)I" K6P SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NCCCNC(=O)c1cccc(c1)I" # # 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 K6P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(tert-butylamino)propyl]-3-iodobenzamide" K6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(~{tert}-butylamino)propyl]-3-iodanyl-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 K6P "Create component" 2018-11-01 RCSB K6P "Initial release" 2019-11-27 RCSB ##