data_6KY # _chem_comp.id 6KY _chem_comp.name "(2S)-2-(dimethylamino)-4-(methylselanyl)butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-25 _chem_comp.pdbx_modified_date 2016-05-20 _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 224.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KY _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 5JH8 _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 6KY N N1 N 0 1 N N N 28.989 33.926 20.381 -1.892 -1.351 0.254 N 6KY 1 6KY CA C1 C 0 1 N N S 28.341 35.101 19.729 -1.645 0.062 0.569 CA 6KY 2 6KY C C2 C 0 1 N N N 29.351 36.211 19.566 -2.770 0.903 0.025 C 6KY 3 6KY O O1 O 0 1 N N N 29.807 36.805 20.542 -3.407 0.517 -0.928 O 6KY 4 6KY CB C3 C 0 1 N N N 27.100 35.617 20.478 -0.325 0.503 -0.067 CB 6KY 5 6KY CG C4 C 0 1 N N N 25.955 34.595 20.451 0.832 -0.264 0.576 CG 6KY 6 6KY SE SE1 SE 0 0 N N N 24.306 35.270 21.261 2.523 0.300 -0.239 SE 6KY 7 6KY CE C5 C 0 1 N N N 24.869 35.115 23.119 3.803 -0.811 0.746 CE 6KY 8 6KY CN1 C6 C 0 1 N N N 29.285 34.125 21.813 -3.207 -1.778 0.751 CN1 6KY 9 6KY CN2 C7 C 0 1 N N N 30.254 33.540 19.713 -1.768 -1.599 -1.188 CN2 6KY 10 6KY HA H2 H 0 1 N N N 28.015 34.794 18.724 -1.587 0.189 1.651 HA 6KY 11 6KY HB1 H4 H 0 1 N N N 27.373 35.819 21.524 -0.350 0.294 -1.137 HB1 6KY 12 6KY HG1 H6 H 0 1 N N N 25.748 34.329 19.404 0.857 -0.055 1.645 HG1 6KY 13 6KY OXT O2 O 0 1 N N N 29.769 36.443 18.286 -3.066 2.080 0.597 O1 6KY 14 6KY H1 H1 H 0 1 N N N 26.758 36.548 20.002 -0.184 1.572 0.091 H1 6KY 15 6KY H2 H5 H 0 1 N N N 26.274 33.697 21.001 0.692 -1.333 0.418 H2 6KY 16 6KY H3 H3 H 0 1 N N N 24.057 35.456 23.778 3.736 -0.585 1.810 H3 6KY 17 6KY H4 H7 H 0 1 N N N 25.106 34.065 23.344 3.571 -1.863 0.582 H4 6KY 18 6KY H5 H8 H 0 1 N N N 25.762 35.736 23.285 4.812 -0.602 0.392 H5 6KY 19 6KY H6 H9 H 0 1 N N N 28.365 34.414 22.342 -3.989 -1.223 0.232 H6 6KY 20 6KY H7 H10 H 0 1 N N N 29.675 33.189 22.240 -3.336 -2.845 0.566 H7 6KY 21 6KY H8 H13 H 0 1 N N N 30.037 34.920 21.925 -3.273 -1.584 1.821 H8 6KY 22 6KY H9 H14 H 0 1 N N N 30.692 32.672 20.229 -2.475 -0.967 -1.727 H9 6KY 23 6KY H10 H15 H 0 1 N N N 30.050 33.278 18.664 -0.753 -1.366 -1.511 H10 6KY 24 6KY H11 H11 H 0 1 N N N 30.960 34.383 19.750 -1.984 -2.646 -1.397 H11 6KY 25 6KY HXT H12 H 0 1 N N N 30.442 37.113 18.289 -3.797 2.584 0.213 H12 6KY 26 # 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 6KY C CA SING N N 1 6KY C O DOUB N N 2 6KY CN2 N SING N N 3 6KY CA N SING N N 4 6KY CA CB SING N N 5 6KY N CN1 SING N N 6 6KY CG CB SING N N 7 6KY CG SE SING N N 8 6KY SE CE SING N N 9 6KY CA HA SING N N 10 6KY CB HB1 SING N N 11 6KY CG HG1 SING N N 12 6KY C OXT SING N N 13 6KY CB H1 SING N N 14 6KY CG H2 SING N N 15 6KY CE H3 SING N N 16 6KY CE H4 SING N N 17 6KY CE H5 SING N N 18 6KY CN1 H6 SING N N 19 6KY CN1 H7 SING N N 20 6KY CN1 H8 SING N N 21 6KY CN2 H9 SING N N 22 6KY CN2 H10 SING N N 23 6KY CN2 H11 SING N N 24 6KY OXT HXT SING N N 25 # 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 6KY SMILES ACDLabs 12.01 "N(C)(C(CC[Se]C)C(=O)O)C" 6KY InChI InChI 1.03 "InChI=1S/C7H15NO2Se/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1" 6KY InChIKey InChI 1.03 HLLONANTKRYYCG-LURJTMIESA-N 6KY SMILES_CANONICAL CACTVS 3.385 "C[Se]CC[C@H](N(C)C)C(O)=O" 6KY SMILES CACTVS 3.385 "C[Se]CC[CH](N(C)C)C(O)=O" 6KY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)[C@@H](CC[Se]C)C(=O)O" 6KY SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)C(CC[Se]C)C(=O)O" # 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 6KY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(dimethylamino)-4-(methylselanyl)butanoic acid" 6KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-(dimethylamino)-4-methylselanyl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KY "Create component" 2016-04-25 RCSB 6KY "Initial release" 2016-05-25 RCSB #