data_BAL # _chem_comp.id BAL _chem_comp.name BETA-ALANINE _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _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 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 89.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BAL _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 1MCE _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 BAL N N N 0 1 N N N Y Y N 25.745 -29.140 82.521 2.716 -0.247 -0.035 N BAL 1 BAL CB CB C 0 1 N N N Y N N 26.010 -30.369 81.740 1.400 0.405 -0.014 CB BAL 2 BAL CA CA C 0 1 N N N Y N N 24.667 -30.987 81.251 0.302 -0.661 -0.022 CA BAL 3 BAL C C C 0 1 N N N Y N Y 23.931 -30.239 80.158 -1.048 0.008 0.000 C BAL 4 BAL O O O 0 1 N N N Y N Y 24.209 -29.153 79.662 -1.124 1.214 0.020 O BAL 5 BAL OXT OXT O 0 1 N Y N Y N Y 23.529 -31.208 79.500 -2.165 -0.735 -0.003 OXT BAL 6 BAL H HN1 H 0 1 N N N Y Y N 26.611 -28.749 82.832 3.458 0.436 -0.031 H BAL 7 BAL H2 HN2 H 0 1 N Y N Y Y N 25.267 -28.476 81.946 2.813 -0.891 0.735 H2 BAL 8 BAL HB3 HB1 H 0 1 N N N Y N N 26.634 -30.119 80.869 1.310 1.013 0.887 HB3 BAL 9 BAL HB2 HB2 H 0 1 N N N Y N N 26.536 -31.097 82.375 1.295 1.041 -0.893 HB2 BAL 10 BAL HA1 HA1 H 0 1 N N N Y N N 24.895 -31.990 80.860 0.392 -1.268 -0.923 HA1 BAL 11 BAL HA2 HA2 H 0 1 N N N Y N N 23.996 -31.032 82.121 0.407 -1.297 0.857 HA2 BAL 12 BAL HXT HXT H 0 1 N Y N Y N Y 23.477 -30.969 78.582 -3.008 -0.261 0.012 HXT BAL 13 # 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 BAL N CB SING N N 1 BAL N H SING N N 2 BAL N H2 SING N N 3 BAL CB CA SING N N 4 BAL CB HB3 SING N N 5 BAL CB HB2 SING N N 6 BAL CA C SING N N 7 BAL CA HA1 SING N N 8 BAL CA HA2 SING N N 9 BAL C O DOUB N N 10 BAL C OXT SING N N 11 BAL OXT HXT SING N N 12 # 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 BAL SMILES ACDLabs 12.01 "O=C(O)CCN" BAL SMILES_CANONICAL CACTVS 3.370 "NCCC(O)=O" BAL SMILES CACTVS 3.370 "NCCC(O)=O" BAL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CN)C(=O)O" BAL SMILES "OpenEye OEToolkits" 1.7.0 "C(CN)C(=O)O" BAL InChI InChI 1.03 "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" BAL InChIKey InChI 1.03 UCMIRNVEIXFBKS-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 BAL "SYSTEMATIC NAME" ACDLabs 12.01 beta-alanine BAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-azanylpropanoic 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 BAL "Create component" 1999-07-08 RCSB BAL "Modify descriptor" 2011-06-04 RCSB BAL "Modify backbone" 2023-11-03 PDBE #