data_MKE # _chem_comp.id MKE _chem_comp.name "(4S)-4-AMINO-5-OXOHEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "METHYLKETONE GLUTAMATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-14 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MKE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HAL _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MKE N N N 0 1 N N N Y Y N -5.805 -3.146 35.341 1.240 -1.861 0.071 N MKE 1 MKE CA CA C 0 1 N N S Y N N -6.376 -1.855 35.722 1.169 -0.494 -0.462 CA MKE 2 MKE CB CB C 0 1 N N N N N N -6.587 -1.781 37.239 -0.089 0.196 0.071 CB MKE 3 MKE CG CG C 0 1 N N N N N N -7.806 -2.558 37.741 -1.330 -0.516 -0.473 CG MKE 4 MKE CD CD C 0 1 N N N N N N -7.981 -2.504 39.252 -2.569 0.164 0.052 CD MKE 5 MKE OE1 OE1 O 0 1 N N N N N N -7.034 -2.098 39.963 -3.782 -0.293 -0.295 OE1 MKE 6 MKE OE2 OE2 O 0 1 N N N N N N -9.077 -2.877 39.728 -2.469 1.119 0.785 OE2 MKE 7 MKE C C C 0 1 N N N Y N Y -5.547 -0.672 35.210 2.387 0.279 -0.028 C MKE 8 MKE O O O 0 1 N N N Y N Y -5.943 0.468 35.304 3.086 -0.145 0.861 O MKE 9 MKE CMK CMK C 0 1 N N N N N N -5.242 -0.932 33.749 2.734 1.581 -0.703 CMK MKE 10 MKE H HN1 H 0 1 N N N Y Y N -4.923 -3.268 35.797 2.129 -2.239 -0.220 HN1 MKE 11 MKE H2 HN2 H 0 1 N Y N Y Y N -5.675 -3.174 34.350 1.274 -1.779 1.076 HN2 MKE 12 MKE HA HA H 0 1 N N N Y N N -7.359 -1.777 35.234 1.130 -0.530 -1.551 HA MKE 13 MKE HB1 HB1 H 0 1 N N N N N N -6.759 -0.723 37.486 -0.093 0.153 1.160 HB1 MKE 14 MKE HB2 HB2 H 0 1 N N N N N N -5.694 -2.200 37.726 -0.097 1.237 -0.252 HB2 MKE 15 MKE HG1 HG1 H 0 1 N N N N N N -7.655 -3.613 37.468 -1.326 -0.473 -1.562 HG1 MKE 16 MKE HG2 HG2 H 0 1 N N N N N N -8.704 -2.124 37.277 -1.322 -1.557 -0.150 HG2 MKE 17 MKE HE1 HE1 H 0 1 N N N N N N -7.290 -2.125 40.878 -4.577 0.143 0.042 HE1 MKE 18 MKE HMK1 HMK1 H 0 0 N N N N N N -4.692 -1.880 33.653 3.641 1.991 -0.258 HMK1 MKE 19 MKE HMK2 HMK2 H 0 0 N N N N N N -4.629 -0.110 33.351 2.897 1.407 -1.766 HMK2 MKE 20 MKE HMK3 HMK3 H 0 0 N N N N N N -6.183 -0.995 33.183 1.914 2.287 -0.572 HMK3 MKE 21 # 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 MKE N CA SING N N 1 MKE N H SING N N 2 MKE N H2 SING N N 3 MKE CA CB SING N N 4 MKE CA C SING N N 5 MKE CA HA SING N N 6 MKE CB CG SING N N 7 MKE CB HB1 SING N N 8 MKE CB HB2 SING N N 9 MKE CG CD SING N N 10 MKE CG HG1 SING N N 11 MKE CG HG2 SING N N 12 MKE CD OE1 SING N N 13 MKE CD OE2 DOUB N N 14 MKE OE1 HE1 SING N N 15 MKE C O DOUB N N 16 MKE C CMK SING N N 17 MKE CMK HMK1 SING N N 18 MKE CMK HMK2 SING N N 19 MKE CMK HMK3 SING N N 20 # 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 MKE SMILES ACDLabs 10.04 "O=C(C(N)CCC(=O)O)C" MKE SMILES_CANONICAL CACTVS 3.341 "CC(=O)[C@@H](N)CCC(O)=O" MKE SMILES CACTVS 3.341 "CC(=O)[CH](N)CCC(O)=O" MKE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](CCC(=O)O)N" MKE SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)C(CCC(=O)O)N" MKE InChI InChI 1.03 "InChI=1S/C6H11NO3/c1-4(8)5(7)2-3-6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1" MKE InChIKey InChI 1.03 BEQNQQMUNXSRBI-YFKPBYRVSA-N # 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 MKE "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-4-amino-5-oxohexanoic acid" MKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-amino-5-oxo-hexanoic 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 MKE "Create component" 2006-06-14 RCSB MKE "Modify descriptor" 2011-06-04 RCSB MKE "Modify synonyms" 2020-06-05 PDBE MKE "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MKE _pdbx_chem_comp_synonyms.name "METHYLKETONE GLUTAMATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #