data_VLL # _chem_comp.id VLL _chem_comp.name "(2S)-2,3-DIAMINOBUTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-THREO-2,3-DIAMINO-BUTYRIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-16 _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 118.134 _chem_comp.one_letter_code X _chem_comp.three_letter_code VLL _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 ? _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 VLL N N N 0 1 N N N Y Y N 42.753 32.817 31.011 -0.197 1.884 0.324 N VLL 1 VLL CA CA C 0 1 N N S Y N N 43.712 32.277 31.976 -0.094 0.427 0.479 CA VLL 2 VLL CB CB C 0 1 N N R N N N 43.958 33.279 33.106 -1.171 -0.254 -0.368 CB VLL 3 VLL CG1 CG1 C 0 1 N N N N N N 44.454 34.608 32.498 -1.145 -1.762 -0.110 CG1 VLL 4 VLL C C C 0 1 N N N Y N Y 43.197 30.931 32.492 1.267 -0.032 0.023 C VLL 5 VLL OXT OXT O 0 1 N Y N Y N Y 44.093 30.111 33.059 1.746 -1.219 0.429 OXT VLL 6 VLL O O O 0 1 N N N Y N Y 42.015 30.644 32.365 1.928 0.668 -0.707 O VLL 7 VLL NG2 NG2 N 0 1 N N N N N N 42.728 33.505 33.922 -2.490 0.282 -0.005 NG2 VLL 8 VLL H HN1 H 0 1 N N N Y Y N 42.604 32.151 30.280 0.462 2.359 0.922 HN1 VLL 9 VLL H2 HN2 H 0 1 N Y N Y Y N 41.886 33.005 31.473 -0.070 2.155 -0.640 HN2 VLL 10 VLL HA HA H 0 1 N N N Y N N 44.684 32.108 31.489 -0.235 0.163 1.527 HA VLL 11 VLL HB HB H 0 1 N N N N N N 44.722 32.867 33.781 -0.979 -0.062 -1.423 HB VLL 12 VLL HG11 HG11 H 0 0 N N N N N N 44.634 35.336 33.303 -1.913 -2.246 -0.713 HG11 VLL 13 VLL HG12 HG12 H 0 0 N N N N N N 45.390 34.432 31.947 -0.167 -2.159 -0.379 HG12 VLL 14 VLL HG13 HG13 H 0 0 N N N N N N 43.692 35.003 31.810 -1.338 -1.953 0.946 HG13 VLL 15 VLL HXT HXT H 0 1 N Y N Y N Y 43.662 29.309 33.329 2.624 -1.470 0.110 HXT VLL 16 VLL HG21 HG21 H 0 0 N N N N N N 42.926 34.163 34.648 -2.512 1.286 -0.105 HG21 VLL 17 VLL HG22 HG22 H 0 0 N Y N N N N 42.001 33.863 33.336 -3.219 -0.152 -0.551 HG22 VLL 18 # 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 VLL N CA SING N N 1 VLL N H SING N N 2 VLL N H2 SING N N 3 VLL CA CB SING N N 4 VLL CA C SING N N 5 VLL CA HA SING N N 6 VLL CB CG1 SING N N 7 VLL CB NG2 SING N N 8 VLL CB HB SING N N 9 VLL CG1 HG11 SING N N 10 VLL CG1 HG12 SING N N 11 VLL CG1 HG13 SING N N 12 VLL C OXT SING N N 13 VLL C O DOUB N N 14 VLL OXT HXT SING N N 15 VLL NG2 HG21 SING N N 16 VLL NG2 HG22 SING N N 17 # 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 VLL SMILES ACDLabs 11.02 "O=C(O)C(N)C(N)C" VLL SMILES_CANONICAL CACTVS 3.352 "C[C@@H](N)[C@H](N)C(O)=O" VLL SMILES CACTVS 3.352 "C[CH](N)[CH](N)C(O)=O" VLL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)O)N)N" VLL SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)O)N)N" VLL InChI InChI 1.03 "InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m1/s1" VLL InChIKey InChI 1.03 SXGMVGOVILIERA-GBXIJSLDSA-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 VLL "SYSTEMATIC NAME" ACDLabs 11.02 "(2S,3R)-2,3-diaminobutanoic acid" VLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R)-2,3-bis(azanyl)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 VLL "Create component" 2004-07-16 RCSB VLL "Modify descriptor" 2011-06-04 RCSB VLL "Modify synonyms" 2021-03-13 RCSB VLL "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VLL _pdbx_chem_comp_synonyms.name "L-THREO-2,3-DIAMINO-BUTYRIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #