data_GAM # _chem_comp.id GAM _chem_comp.name "ALPHA-METHYL-L-GLUTAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 161.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GAM _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 1BJO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GAM CB2 CB2 C 0 1 N N N 23.562 62.059 38.979 -1.172 1.437 -1.090 CB2 GAM 1 GAM CB1 CB1 C 0 1 N N N 21.874 62.107 37.102 0.345 -0.035 0.239 CB1 GAM 2 GAM CG CG C 0 1 N N N 22.107 60.635 36.823 -0.607 0.060 1.433 CG GAM 3 GAM CD CD C 0 1 N N N 20.832 59.940 36.402 0.177 -0.061 2.713 CD GAM 4 GAM OE1 OE1 O 0 1 N N N 19.863 59.954 37.208 -0.454 -0.004 3.896 OE1 GAM 5 GAM OE2 OE2 O 0 1 N N N 20.808 59.391 35.269 1.376 -0.209 2.675 OE2 GAM 6 GAM C C C 0 1 N N N 24.241 62.860 36.670 0.486 -0.006 -2.235 C GAM 7 GAM O O O 0 1 N N N 25.031 61.881 36.629 1.627 0.376 -2.130 O GAM 8 GAM OXT OXT O 0 1 N N N 24.305 63.872 35.907 0.054 -0.517 -3.399 OXT GAM 9 GAM CA CA C 0 1 N N S 23.086 62.827 37.716 -0.451 0.087 -1.060 CA GAM 10 GAM N N N 0 1 N N N 22.714 64.200 38.079 -1.439 -0.996 -1.133 N GAM 11 GAM H21 1H2 H 0 1 N N N 24.440 62.581 39.424 -1.851 1.505 -0.240 H21 GAM 12 GAM H22 2H2 H 0 1 N N N 22.739 61.913 39.718 -0.439 2.241 -1.035 H22 GAM 13 GAM H23 3H2 H 0 1 N N N 23.774 60.985 38.763 -1.740 1.525 -2.016 H23 GAM 14 GAM H11 1H1 H 0 1 N N N 21.533 62.631 36.178 0.858 -0.996 0.261 H11 GAM 15 GAM H12 2H1 H 0 1 N N N 20.971 62.246 37.741 1.078 0.769 0.294 H12 GAM 16 GAM HG1 1HG H 0 1 N N N 22.918 60.486 36.073 -1.120 1.021 1.411 HG1 GAM 17 GAM HG2 2HG H 0 1 N N N 22.580 60.125 37.694 -1.340 -0.744 1.378 HG2 GAM 18 GAM HO1 HO1 H 0 1 N N N 19.061 59.517 36.943 0.049 -0.082 4.718 HO1 GAM 19 GAM HOX HOX H 0 1 N N N 23.708 64.610 35.937 0.656 -0.577 -4.154 HOX GAM 20 GAM HN1 1HN H 0 1 N N N 22.401 64.704 37.249 -0.922 -1.862 -1.111 HN1 GAM 21 GAM HN2 2HN H 0 1 N N N 23.469 64.686 38.561 -1.977 -0.957 -0.280 HN2 GAM 22 # 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 GAM CB2 CA SING N N 1 GAM CB2 H21 SING N N 2 GAM CB2 H22 SING N N 3 GAM CB2 H23 SING N N 4 GAM CB1 CG SING N N 5 GAM CB1 CA SING N N 6 GAM CB1 H11 SING N N 7 GAM CB1 H12 SING N N 8 GAM CG CD SING N N 9 GAM CG HG1 SING N N 10 GAM CG HG2 SING N N 11 GAM CD OE1 SING N N 12 GAM CD OE2 DOUB N N 13 GAM OE1 HO1 SING N N 14 GAM C O DOUB N N 15 GAM C OXT SING N N 16 GAM C CA SING N N 17 GAM OXT HOX SING N N 18 GAM CA N SING N N 19 GAM N HN1 SING N N 20 GAM N HN2 SING N N 21 # 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 GAM SMILES ACDLabs 10.04 "O=C(O)CCC(N)(C(=O)O)C" GAM SMILES_CANONICAL CACTVS 3.341 "C[C@](N)(CCC(O)=O)C(O)=O" GAM SMILES CACTVS 3.341 "C[C](N)(CCC(O)=O)C(O)=O" GAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](CCC(=O)O)(C(=O)O)N" GAM SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)O)(C(=O)O)N" GAM InChI InChI 1.03 "InChI=1S/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1" GAM InChIKey InChI 1.03 QHSCIWIRXWFIGH-LURJTMIESA-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 GAM "SYSTEMATIC NAME" ACDLabs 10.04 "2-methyl-L-glutamic acid" GAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-methyl-pentanedioic 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 GAM "Create component" 1999-07-08 EBI GAM "Modify descriptor" 2011-06-04 RCSB #