data_LAL # _chem_comp.id LAL _chem_comp.name N,N-DIMETHYL-L-ALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-01 _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 117.146 _chem_comp.one_letter_code A _chem_comp.three_letter_code LAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R1G _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 LAL CB CB C 0 1 N N N N N N -1.377 7.822 15.018 2.216 -1.296 -0.026 CB LAL 1 LAL C C C 0 1 N N N Y N Y -0.547 7.775 12.667 2.752 -1.964 2.328 C LAL 2 LAL O O O 0 1 N N N Y N Y -0.340 6.791 11.950 3.950 -2.002 2.090 O LAL 3 LAL N N N 0 1 N N N Y Y N -2.732 6.733 13.267 0.901 -0.517 1.864 N LAL 4 LAL CA CA C 0 1 N N S Y N N -1.786 7.854 13.556 1.657 -1.654 1.340 CA LAL 5 LAL CH1 CH1 C 0 1 N N N N N N ? ? ? -0.183 -0.159 0.951 CH1 LAL 6 LAL CH2 CH2 C 0 1 N N N N N N ? ? ? 1.785 0.628 2.081 CH2 LAL 7 LAL OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.230 -2.185 3.563 OXT LAL 8 LAL HB1 1HB H 0 1 N N N N N N -0.280 7.814 15.092 2.755 -2.142 -0.467 HB1 LAL 9 LAL HB2 2HB H 0 1 N N N N N N -1.773 8.712 15.529 1.414 -1.009 -0.715 HB2 LAL 10 LAL HB3 3HB H 0 1 N N N N N N -1.783 6.916 15.492 2.917 -0.456 0.038 HB3 LAL 11 LAL HA HA H 0 1 N N N Y N N -2.302 8.801 13.340 0.978 -2.512 1.281 HA LAL 12 LAL HH11 1HH1 H 0 0 N N N N N N ? ? ? -1.053 0.185 1.517 HH11 LAL 13 LAL HH12 2HH1 H 0 0 N N N N N N ? ? ? -0.474 -1.026 0.351 HH12 LAL 14 LAL HH13 3HH1 H 0 0 N N N N N N ? ? ? 0.137 0.640 0.278 HH13 LAL 15 LAL HH21 1HH2 H 0 0 N N N N N N ? ? ? 1.449 1.203 2.947 HH21 LAL 16 LAL HH22 2HH2 H 0 0 N N N N N N ? ? ? 1.782 1.279 1.202 HH22 LAL 17 LAL HH23 3HH2 H 0 0 N N N N N N ? ? ? 2.808 0.286 2.261 HH23 LAL 18 LAL HXT HXT H 0 1 N Y N Y N Y ? ? ? 2.928 -2.375 4.226 HXT LAL 19 # 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 LAL CB CA SING N N 1 LAL CB HB1 SING N N 2 LAL CB HB2 SING N N 3 LAL CB HB3 SING N N 4 LAL C O DOUB N N 5 LAL C CA SING N N 6 LAL C OXT SING N N 7 LAL N CA SING N N 8 LAL N CH1 SING N N 9 LAL N CH2 SING N N 10 LAL CA HA SING N N 11 LAL CH1 HH11 SING N N 12 LAL CH1 HH12 SING N N 13 LAL CH1 HH13 SING N N 14 LAL CH2 HH21 SING N N 15 LAL CH2 HH22 SING N N 16 LAL CH2 HH23 SING N N 17 LAL OXT HXT SING N N 18 # 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 LAL SMILES ACDLabs 10.04 "O=C(O)C(N(C)C)C" LAL SMILES_CANONICAL CACTVS 3.341 "C[C@H](N(C)C)C(O)=O" LAL SMILES CACTVS 3.341 "C[CH](N(C)C)C(O)=O" LAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N(C)C" LAL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N(C)C" LAL InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1" LAL InChIKey InChI 1.03 QCYOIFVBYZNUNW-BYPYZUCNSA-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 LAL "SYSTEMATIC NAME" ACDLabs 10.04 N,N-dimethyl-L-alanine LAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-dimethylaminopropanoic 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 LAL "Create component" 2003-10-01 RCSB LAL "Modify descriptor" 2011-06-04 RCSB LAL "Modify backbone" 2023-11-03 PDBE #