data_62H # _chem_comp.id 62H _chem_comp.name "(2S)-3-amino-2-methylpropanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-15 _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 103.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62H _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 5HFY _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 62H N N N 0 1 N N N Y Y N 99.613 7.124 20.105 2.643 0.223 0.287 N 62H 1 62H CA CA C 0 1 N N S Y N N 99.384 9.535 19.623 0.258 -0.333 0.327 CA 62H 2 62H CB CB C 0 1 N N N Y N N 99.609 8.138 19.074 1.304 0.709 -0.073 CB 62H 3 62H O O O 0 1 N N N Y N Y 101.515 10.524 19.284 -1.255 1.327 -0.384 O 62H 4 62H C C C 0 1 N N N Y N Y 100.661 10.189 20.092 -1.122 0.216 0.071 C 62H 5 62H CG CG C 0 1 N N N N N N 98.863 10.368 18.459 0.463 -1.604 -0.500 CG 62H 6 62H OXT O1 O 0 1 N Y N Y N Y 100.785 10.370 21.406 -2.203 -0.530 0.349 O1 62H 7 62H H H1 H 0 1 N N N Y Y N 99.764 6.227 19.690 2.827 -0.675 -0.135 H1 62H 8 62H H2 H2 H 0 1 N Y N Y Y N 100.345 7.317 20.759 3.352 0.894 0.033 H2 62H 9 62H HA H4 H 0 1 N N N Y N N 98.643 9.511 20.436 0.365 -0.568 1.386 H4 62H 10 62H H5 H5 H 0 1 N N N Y N N 98.806 7.908 18.358 1.104 1.644 0.451 H5 62H 11 62H H6 H6 H 0 1 N N N Y N N 100.579 8.116 18.556 1.256 0.878 -1.148 H6 62H 12 62H H7 H7 H 0 1 N N N N N N 98.680 11.398 18.798 0.356 -1.370 -1.559 H7 62H 13 62H H8 H8 H 0 1 N N N N N N 99.609 10.375 17.651 1.461 -2.001 -0.315 H8 62H 14 62H H9 H9 H 0 1 N N N N N N 97.924 9.932 18.088 -0.282 -2.347 -0.215 H9 62H 15 62H HXT H10 H 0 1 N Y N Y N Y 101.618 10.787 21.591 -3.067 -0.135 0.168 H10 62H 16 # 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 62H CG CA SING N N 1 62H CB CA SING N N 2 62H CB N SING N N 3 62H O C DOUB N N 4 62H CA C SING N N 5 62H C OXT SING N N 6 62H N H SING N N 7 62H N H2 SING N N 8 62H CA HA SING N N 9 62H CB H5 SING N N 10 62H CB H6 SING N N 11 62H CG H7 SING N N 12 62H CG H8 SING N N 13 62H CG H9 SING N N 14 62H OXT HXT SING N N 15 # 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 62H SMILES ACDLabs 12.01 "NCC(C(=O)O)C" 62H InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" 62H InChIKey InChI 1.03 QCHPKSFMDHPSNR-VKHMYHEASA-N 62H SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CN)C(O)=O" 62H SMILES CACTVS 3.385 "C[CH](CN)C(O)=O" 62H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](CN)C(=O)O" 62H SMILES "OpenEye OEToolkits" 2.0.4 "CC(CN)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 62H "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-amino-2-methylpropanoic acid" 62H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-azanyl-2-methyl-propanoic 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 62H "Create component" 2016-01-15 RCSB 62H "Initial release" 2016-02-24 RCSB 62H "Modify backbone" 2023-11-03 PDBE #