data_AIB # _chem_comp.id AIB _chem_comp.name "ALPHA-AMINOISOBUTYRIC 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 ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 A _chem_comp.three_letter_code AIB _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 1AMT _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 AIB N N N 0 1 N N N Y Y N 48.065 2.462 -1.964 -1.298 0.711 0.969 N AIB 1 AIB CA CA C 0 1 N N N Y N N 46.920 3.266 -2.573 -0.053 0.002 0.646 CA AIB 2 AIB C C C 0 1 N N N Y N Y 45.865 2.301 -3.116 0.144 -0.009 -0.847 C AIB 3 AIB O O O 0 1 N N N Y N Y 44.700 2.587 -2.746 1.261 -0.025 -1.308 O AIB 4 AIB OXT OXT O 0 1 N Y N Y N Y 46.136 1.294 -3.808 -0.919 -0.003 -1.665 OXT AIB 5 AIB CB1 CB1 C 0 1 N N N N N N 47.457 4.132 -3.656 1.126 0.715 1.311 CB1 AIB 6 AIB CB2 CB2 C 0 1 N N N N N N 46.329 4.215 -1.516 -0.136 -1.435 1.161 CB2 AIB 7 AIB H H H 0 1 N N N Y Y N 48.768 3.105 -1.601 -1.199 1.649 0.612 H AIB 8 AIB H2 H2 H 0 1 N Y N Y Y N 48.457 1.787 -2.620 -2.030 0.272 0.430 H2 AIB 9 AIB HXT HO2 H 0 1 N Y N Y N Y 45.480 0.694 -4.145 -0.792 -0.010 -2.624 HO2 AIB 10 AIB HB11 HB11 H 0 0 N N N N N N 46.620 4.719 -4.101 0.983 0.723 2.391 HB11 AIB 11 AIB HB12 HB12 H 0 0 N N N N N N 48.291 4.782 -3.304 2.050 0.189 1.071 HB12 AIB 12 AIB HB13 HB13 H 0 0 N N N N N N 48.022 3.551 -4.422 1.185 1.739 0.944 HB13 AIB 13 AIB HB21 HB21 H 0 0 N N N N N N 45.492 4.802 -1.961 0.787 -1.961 0.921 HB21 AIB 14 AIB HB22 HB22 H 0 0 N N N N N N 46.015 3.672 -0.593 -0.279 -1.426 2.242 HB22 AIB 15 AIB HB23 HB23 H 0 0 N N N N N N 47.106 4.871 -1.060 -0.976 -1.943 0.687 HB23 AIB 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 AIB N CA SING N N 1 AIB N H SING N N 2 AIB N H2 SING N N 3 AIB CA C SING N N 4 AIB CA CB1 SING N N 5 AIB CA CB2 SING N N 6 AIB C O DOUB N N 7 AIB C OXT SING N N 8 AIB OXT HXT SING N N 9 AIB CB1 HB11 SING N N 10 AIB CB1 HB12 SING N N 11 AIB CB1 HB13 SING N N 12 AIB CB2 HB21 SING N N 13 AIB CB2 HB22 SING N N 14 AIB CB2 HB23 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 AIB SMILES ACDLabs 10.04 "O=C(O)C(N)(C)C" AIB SMILES_CANONICAL CACTVS 3.341 "CC(C)(N)C(O)=O" AIB SMILES CACTVS 3.341 "CC(C)(N)C(O)=O" AIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C(=O)O)N" AIB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C(=O)O)N" AIB InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)" AIB InChIKey InChI 1.03 FUOOLUPWFVMBKG-UHFFFAOYSA-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 AIB "SYSTEMATIC NAME" ACDLabs 10.04 2-methyl-L-alanine AIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-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 AIB "Create component" 1999-07-08 RCSB AIB "Modify descriptor" 2011-06-04 RCSB AIB "Modify backbone" 2023-11-03 PDBE #