data_SYM # _chem_comp.id SYM _chem_comp.name 2S,4R-4-METHYLGLUTAMATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-02-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 160.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYM _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 1SD3 _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 SYM CB CB C 0 1 N N N 34.417 15.309 38.931 -0.024 0.597 0.691 CB SYM 1 SYM CG1 CG1 C 0 1 N N R 34.877 15.921 37.596 1.403 0.794 0.177 CG1 SYM 2 SYM CG2 CG2 C 0 1 N N N 36.168 16.728 37.761 2.257 1.435 1.273 CG2 SYM 3 SYM CD CD C 0 1 N N N 35.008 14.838 36.504 1.990 -0.542 -0.200 CD SYM 4 SYM OE1 OE1 O 0 1 N N N 35.101 13.629 36.851 3.242 -0.614 -0.680 OE1 SYM 5 SYM OE2 OE2 O 0 1 N N N 35.027 15.194 35.296 1.334 -1.548 -0.071 OE2 SYM 6 SYM C C C 0 1 N N N 32.749 13.813 40.114 -2.288 -0.208 0.081 C SYM 7 SYM OT1 OT1 O -1 1 N N N 33.609 12.913 40.329 -2.510 -1.377 0.704 OT1 SYM 8 SYM OT2 OT2 O 0 1 N N N 31.717 13.961 40.811 -3.189 0.586 -0.051 OT2 SYM 9 SYM N N N 0 1 N N N 32.028 15.941 39.012 -1.021 1.166 -1.472 N SYM 10 SYM CA CA C 0 1 N N S 32.969 14.782 38.937 -0.916 0.113 -0.453 CA SYM 11 SYM HB1 1HB H 0 1 N N N 34.566 16.038 39.761 -0.023 -0.144 1.490 HB1 SYM 12 SYM HB2 2HB H 0 1 N N N 35.121 14.506 39.250 -0.406 1.544 1.074 HB2 SYM 13 SYM HG1 HG1 H 0 1 N N N 34.090 16.637 37.261 1.388 1.444 -0.698 HG1 SYM 14 SYM HG21 1HG2 H 0 0 N N N 36.974 16.115 38.228 3.269 1.594 0.900 HG21 SYM 15 SYM HG22 2HG2 H 0 0 N N N 36.501 17.171 36.794 1.821 2.392 1.560 HG22 SYM 16 SYM HG23 3HG2 H 0 0 N N N 36.063 17.507 38.552 2.289 0.776 2.140 HG23 SYM 17 SYM HE1 HE1 H 0 1 N N N 35.182 12.962 36.179 3.618 -1.471 -0.922 HE1 SYM 18 SYM HN1 1HN H 0 1 N N N 32.190 16.621 38.270 -1.696 0.846 -2.151 HN1 SYM 19 SYM HN2 2HN H 0 1 N N N 31.070 15.592 39.016 -1.427 1.970 -1.017 HN2 SYM 20 SYM HA HA H 0 1 N N N 32.775 14.215 37.997 -0.482 -0.782 -0.899 HA SYM 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 SYM CB CG1 SING N N 1 SYM CB CA SING N N 2 SYM CB HB1 SING N N 3 SYM CB HB2 SING N N 4 SYM CG1 CG2 SING N N 5 SYM CG1 CD SING N N 6 SYM CG1 HG1 SING N N 7 SYM CG2 HG21 SING N N 8 SYM CG2 HG22 SING N N 9 SYM CG2 HG23 SING N N 10 SYM CD OE1 SING N N 11 SYM CD OE2 DOUB N N 12 SYM OE1 HE1 SING N N 13 SYM C OT1 SING N N 14 SYM C OT2 DOUB N N 15 SYM C CA SING N N 16 SYM N CA SING N N 17 SYM N HN1 SING N N 18 SYM N HN2 SING N N 19 SYM CA HA 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 SYM SMILES ACDLabs 10.04 "[O-]C(=O)C(N)CC(C(=O)O)C" SYM SMILES_CANONICAL CACTVS 3.341 "C[C@H](C[C@H](N)C([O-])=O)C(O)=O" SYM SMILES CACTVS 3.341 "C[CH](C[CH](N)C([O-])=O)C(O)=O" SYM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C[C@@H](C(=O)[O-])N)C(=O)O" SYM SMILES "OpenEye OEToolkits" 1.5.0 "CC(CC(C(=O)[O-])N)C(=O)O" SYM InChI InChI 1.03 "InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4+/m1/s1" SYM InChIKey InChI 1.03 KRKRAOXTGDJWNI-DMTCNVIQSA-M # 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 SYM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,4R)-2-amino-4-carboxypentanoate" SYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-2-amino-5-hydroxy-4-methyl-5-oxo-pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SYM "Create component" 2004-02-16 RCSB SYM "Modify descriptor" 2011-06-04 RCSB #