data_A1A2I # _chem_comp.id A1A2I _chem_comp.name "(2S)-2-(aminomethyl)-3-methylbutanoic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-08-18 _chem_comp.pdbx_modified_date 2024-10-18 _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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1A2I _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 8GCG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 A1A2I OAC O1 O 0 1 N N N N Y Y 8.394 6.203 0.171 -1.750 0.983 0.621 OAC A1A2I 1 A1A2I CAH C1 C 0 1 N N N N Y Y 9.110 7.091 0.389 -0.696 1.000 0.030 CAH A1A2I 2 A1A2I CAK C2 C 0 1 N N S N Y N 10.418 7.005 -0.402 0.012 -0.293 -0.283 CAK A1A2I 3 A1A2I CAI C3 C 0 1 N N N N N N 10.807 8.264 -1.150 1.392 -0.291 0.378 CAI A1A2I 4 A1A2I CAA C4 C 0 1 N N N N N N 12.007 7.893 -2.014 2.112 -1.603 0.061 CAA A1A2I 5 A1A2I CAF C5 C 0 1 N N N N N N 9.631 8.637 -2.044 2.213 0.883 -0.158 CAF A1A2I 6 A1A2I CAJ C6 C 0 1 N N N N Y N 11.550 6.462 0.451 -0.808 -1.467 0.254 CAJ A1A2I 7 A1A2I NAB N1 N 0 1 N N N Y Y N 12.134 7.408 1.401 -2.087 -1.541 -0.467 NAB A1A2I 8 A1A2I OXT OXT O 0 1 N Y N N Y Y 8.616 8.014 0.169 -0.160 2.169 -0.354 OXT A1A2I 9 A1A2I HXT HXT H 0 1 N Y N N Y Y 7.736 7.837 -0.141 -0.653 2.971 -0.135 HXT A1A2I 10 A1A2I H041 H4 H 0 0 N N N N Y N 10.242 6.244 -1.177 0.127 -0.393 -1.362 H041 A1A2I 11 A1A2I H021 H5 H 0 0 N N N N N N 11.054 9.081 -0.456 1.278 -0.191 1.458 H021 A1A2I 12 A1A2I H2 H6 H 0 1 N N N N N N 12.856 7.624 -1.368 2.226 -1.703 -1.018 H2 A1A2I 13 A1A2I H4 H7 H 0 1 N N N N N N 11.747 7.037 -2.654 3.095 -1.602 0.532 H4 A1A2I 14 A1A2I H3 H8 H 0 1 N N N N N N 12.284 8.751 -2.644 1.527 -2.440 0.444 H3 A1A2I 15 A1A2I H5 H9 H 0 1 N N N N N N 8.766 8.905 -1.420 1.700 1.819 0.068 H5 A1A2I 16 A1A2I H033 H10 H 0 0 N N N N N N 9.907 9.495 -2.674 3.196 0.885 0.313 H033 A1A2I 17 A1A2I H032 H11 H 0 0 N N N N N N 9.371 7.781 -2.684 2.328 0.784 -1.238 H032 A1A2I 18 A1A2I H052 H12 H 0 0 N N N N Y N 11.163 5.605 1.021 -0.255 -2.395 0.107 H052 A1A2I 19 A1A2I H051 H13 H 0 0 N N N N Y N 12.350 6.123 -0.224 -0.998 -1.322 1.317 H051 A1A2I 20 A1A2I H9 H14 H 0 1 N N N Y Y N 12.867 6.958 1.912 -1.937 -1.611 -1.462 H9 A1A2I 21 A1A2I H10 H16 H 0 1 N Y N Y Y N 12.507 8.192 0.904 -2.648 -2.309 -0.130 H10 A1A2I 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 A1A2I CAF CAI SING N N 1 A1A2I CAA CAI SING N N 2 A1A2I CAI CAK SING N N 3 A1A2I CAK CAH SING N N 4 A1A2I CAK CAJ SING N N 5 A1A2I OAC CAH DOUB N N 6 A1A2I CAJ NAB SING N N 7 A1A2I CAH OXT SING N N 8 A1A2I CAK H041 SING N N 9 A1A2I CAI H021 SING N N 10 A1A2I CAA H2 SING N N 11 A1A2I CAA H4 SING N N 12 A1A2I CAA H3 SING N N 13 A1A2I CAF H5 SING N N 14 A1A2I CAF H033 SING N N 15 A1A2I CAF H032 SING N N 16 A1A2I CAJ H052 SING N N 17 A1A2I CAJ H051 SING N N 18 A1A2I NAB H9 SING N N 19 A1A2I NAB H10 SING N N 20 A1A2I OXT HXT 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 A1A2I SMILES ACDLabs 12.01 "CC(C)C(CN)C(=O)O" A1A2I InChI InChI 1.06 "InChI=1S/C6H13NO2/c1-4(2)5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" A1A2I InChIKey InChI 1.06 UUQYMNPVPQLPID-RXMQYKEDSA-N A1A2I SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](CN)C(O)=O" A1A2I SMILES CACTVS 3.385 "CC(C)[CH](CN)C(O)=O" A1A2I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](CN)C(=O)O" A1A2I SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(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 A1A2I "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(aminomethyl)-3-methylbutanoic acid" A1A2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(aminomethyl)-3-methyl-butanoic 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 A1A2I "Create component" 2024-08-18 RCSB A1A2I "Modify PCM" 2024-09-27 PDBE A1A2I "Initial release" 2024-10-23 RCSB # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id A1A2I _pdbx_chem_comp_pcm.modified_residue_id DVA _pdbx_chem_comp_pcm.type "Beta-amino acid" _pdbx_chem_comp_pcm.category "Named protein modification" _pdbx_chem_comp_pcm.position "Amino-acid backbone" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #