data_B3A # _chem_comp.id B3A _chem_comp.name "(3S)-3-AMINOBUTANOIC 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 2007-02-28 _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 B3A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 B3A CG CG C 0 1 N N N N N N -6.514 -7.393 24.068 0.110 -0.393 -1.017 CG B3A 1 B3A CA CB C 0 1 N N S Y N N -5.387 -6.741 24.901 1.582 -0.618 -1.361 CB B3A 2 B3A N N N 0 1 N N N Y Y N -4.893 -5.572 24.222 2.301 0.647 -1.199 N B3A 3 B3A CB CA C 0 1 N N N Y N N -4.317 -7.770 25.001 1.770 -1.118 -2.795 CA B3A 4 B3A C C C 0 1 N N N Y N Y -3.330 -7.500 26.113 1.075 -2.440 -3.019 C B3A 5 B3A O O O 0 1 N N N Y N Y -3.662 -7.599 27.283 1.346 -3.464 -2.406 O B3A 6 B3A OXT OXT O 0 1 N Y N Y N Y -2.106 -7.158 25.750 0.097 -2.371 -3.955 OXT B3A 7 B3A HG1 HG1 H 0 1 N N N N N N -7.398 -7.548 24.704 -0.359 0.319 -1.706 HG1 B3A 8 B3A HG2 HG2 H 0 1 N N N N N N -6.778 -6.733 23.228 0.000 -0.000 0.000 HG2 B3A 9 B3A HG3 HG3 H 0 1 N N N N N N -6.168 -8.362 23.679 -0.453 -1.330 -1.065 HG3 B3A 10 B3A HA HB H 0 1 N N N Y N N -5.738 -6.424 25.894 1.998 -1.348 -0.656 HB B3A 11 B3A H H H 0 1 N N N Y Y N -4.778 -4.827 24.880 3.142 0.640 -0.666 H B3A 12 B3A H2 H2 H 0 1 N Y N Y Y N -4.012 -5.781 23.798 1.827 1.486 -1.447 H2 B3A 13 B3A HB1 HA1 H 0 1 N N N Y N N -4.793 -8.743 25.192 2.832 -1.287 -3.015 HA1 B3A 14 B3A HB2 HA2 H 0 1 N N N Y N N -3.757 -7.754 24.054 1.430 -0.379 -3.530 HA2 B3A 15 B3A HXT HXT H 0 1 N Y N Y N Y -1.574 -7.015 26.524 -0.393 -3.205 -4.118 HXT B3A 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 B3A CG CA SING N N 1 B3A CG HG1 SING N N 2 B3A CG HG2 SING N N 3 B3A CG HG3 SING N N 4 B3A CA N SING N N 5 B3A CA CB SING N N 6 B3A CA HA SING N N 7 B3A N H SING N N 8 B3A N H2 SING N N 9 B3A CB C SING N N 10 B3A CB HB1 SING N N 11 B3A CB HB2 SING N N 12 B3A C OXT SING N N 13 B3A C O DOUB N N 14 B3A 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 B3A SMILES ACDLabs 10.04 "O=C(O)CC(N)C" B3A SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)CC(O)=O" B3A SMILES CACTVS 3.341 "C[CH](N)CC(O)=O" B3A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CC(=O)O)N" B3A SMILES "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)O)N" B3A InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" B3A InChIKey InChI 1.03 OQEBBZSWEGYTPG-VKHMYHEASA-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 B3A "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-aminobutanoic acid" B3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-aminobutanoic 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 B3A "Create component" 2007-02-28 RCSB B3A "Modify descriptor" 2011-06-04 RCSB B3A "Modify backbone" 2023-11-03 PDBE #