data_B2N # _chem_comp.id B2N _chem_comp.name "(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-22 _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 146.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2N _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5HG2 _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 B2N OE1 OE1 O 0 1 N N N N N N 56.627 18.793 11.010 1.813 -0.516 0.895 OE1 B2N 1 B2N CD CD C 0 1 N N N N N N 57.381 18.187 10.267 1.922 0.369 0.073 CD B2N 2 B2N NE2 NE2 N 0 1 N N N N N N 58.668 18.495 10.134 3.139 0.706 -0.398 NE2 B2N 3 B2N CG CG C 0 1 N N N N N N 56.857 17.088 9.374 0.695 1.088 -0.427 CG B2N 4 B2N CB CB C 0 1 N N N Y N N 56.494 16.563 6.969 -1.777 1.324 -0.156 CB B2N 5 B2N N N N 0 1 N N N Y Y N 56.832 17.122 5.674 -2.950 0.849 0.591 N B2N 6 B2N CA CA C 0 1 N N S Y N N 56.488 17.671 8.015 -0.547 0.513 0.257 CA B2N 7 B2N C C C 0 1 N N N Y N Y 55.108 18.277 8.098 -0.730 -0.924 -0.159 C B2N 8 B2N O O O 0 1 N N N Y N Y 54.176 17.636 8.554 -1.740 -1.265 -0.727 O B2N 9 B2N H1 H1 H 0 1 N N N N N N 59.057 19.254 10.657 3.928 0.241 -0.079 H1 B2N 10 B2N H10 H2 H 0 1 N N N N N N 59.246 17.968 9.511 3.226 1.414 -1.056 H2 B2N 11 B2N H3 H3 H 0 1 N N N N N N 55.966 16.636 9.833 0.777 2.150 -0.198 H3 B2N 12 B2N H4 H4 H 0 1 N N N N N N 57.633 16.319 9.245 0.610 0.955 -1.506 H4 B2N 13 B2N H5 H5 H 0 1 N N N Y N N 55.497 16.100 6.920 -1.953 1.199 -1.224 H5 B2N 14 B2N H6 H6 H 0 1 N N N Y N N 57.239 15.802 7.245 -1.609 2.378 0.064 H6 B2N 15 B2N H H7 H 0 1 N N N Y Y N 56.836 16.395 4.987 -3.776 1.369 0.336 H7 B2N 16 B2N H2 H8 H 0 1 N Y N Y Y N 56.155 17.814 5.423 -3.089 -0.141 0.455 H8 B2N 17 B2N HA H10 H 0 1 N N N Y N N 57.218 18.445 7.736 -0.423 0.566 1.338 H10 B2N 18 B2N OXT O1 O 0 1 N Y N Y N Y ? ? ? 0.230 -1.825 0.102 O1 B2N 19 B2N HXT H9 H 0 1 N Y N Y N Y ? ? ? 0.068 -2.735 -0.184 H9 B2N 20 # 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 B2N N CB SING N N 1 B2N CB CA SING N N 2 B2N CA C SING N N 3 B2N CA CG SING N N 4 B2N C O DOUB N N 5 B2N CG CD SING N N 6 B2N NE2 CD SING N N 7 B2N CD OE1 DOUB N N 8 B2N NE2 H1 SING N N 9 B2N NE2 H10 SING N N 10 B2N CG H3 SING N N 11 B2N CG H4 SING N N 12 B2N CB H5 SING N N 13 B2N CB H6 SING N N 14 B2N N H SING N N 15 B2N N H2 SING N N 16 B2N CA HA SING N N 17 B2N C OXT SING N N 18 B2N OXT HXT SING N N 19 # 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 B2N SMILES ACDLabs 12.01 "O=C(N)CC(CN)C(=O)O" B2N InChI InChI 1.03 "InChI=1S/C5H10N2O3/c6-2-3(5(9)10)1-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" B2N InChIKey InChI 1.03 JNBAANABXDTZJY-VKHMYHEASA-N B2N SMILES_CANONICAL CACTVS 3.385 "NC[C@H](CC(N)=O)C(O)=O" B2N SMILES CACTVS 3.385 "NC[CH](CC(N)=O)C(O)=O" B2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H](CN)C(=O)O)C(=O)N" B2N SMILES "OpenEye OEToolkits" 2.0.4 "C(C(CN)C(=O)O)C(=O)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 B2N "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid" B2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-(aminomethyl)-4-azanyl-4-oxidanylidene-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 B2N "Create component" 2016-01-22 RCSB B2N "Initial release" 2016-02-24 RCSB B2N "Modify backbone" 2023-11-03 PDBE #