data_Q3S # _chem_comp.id Q3S _chem_comp.name "(2R,3S)-2,3-diaminobutanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-16 _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 ? _chem_comp.three_letter_code Q3S _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 6PSL _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 Q3S N N N 0 1 N N N Y Y N 8.798 8.336 6.512 -0.198 1.893 -0.319 N Q3S 1 Q3S CA CA C 0 1 N N R Y N N 9.378 7.923 5.236 -0.089 0.436 -0.472 CA Q3S 2 Q3S C C C 0 1 N N N Y N Y 8.300 7.439 4.262 1.281 -0.014 -0.037 C Q3S 3 Q3S O O O 0 1 N N N Y N Y 8.578 7.207 3.059 1.950 0.692 0.681 O Q3S 4 Q3S C01 C01 C 0 1 N N N N N N 11.402 9.386 5.499 -1.119 -1.757 0.140 C01 Q3S 5 Q3S C02 C02 C 0 1 N N S N N N 10.261 8.976 4.566 -1.149 -0.248 0.394 C02 Q3S 6 Q3S N2 N2 N 0 1 N N N N N N 9.460 10.134 4.213 -2.477 0.280 0.051 N2 Q3S 7 Q3S OXT OXT O 0 1 N Y N Y N Y 7.072 7.278 4.753 1.760 -1.200 -0.446 OXT Q3S 8 Q3S H2 H1 H 0 1 N Y N Y Y N 9.525 8.646 7.125 -1.085 2.228 -0.664 H1 Q3S 9 Q3S H H H 0 1 N N N Y Y N 8.151 9.083 6.358 -0.057 2.167 0.642 H Q3S 10 Q3S HA HA H 0 1 N N N Y N N 10.025 7.057 5.438 -0.245 0.168 -1.517 HA Q3S 11 Q3S H011 H011 H 0 0 N N N N N N 12.000 8.500 5.758 -1.874 -2.244 0.757 H011 Q3S 12 Q3S H013 H013 H 0 0 N N N N N N 12.041 10.125 4.994 -1.327 -1.953 -0.911 H013 Q3S 13 Q3S H012 H012 H 0 0 N N N N N N 10.985 9.828 6.416 -0.134 -2.148 0.395 H012 Q3S 14 Q3S H021 H021 H 0 0 N N N N N N 10.696 8.538 3.655 -0.941 -0.052 1.446 H021 Q3S 15 Q3S H3 H2 H 0 1 N N N N N N 10.041 10.821 3.775 -2.667 0.168 -0.933 H2 Q3S 16 Q3S H4 H4 H 0 1 N N N N N N 8.736 9.858 3.581 -3.195 -0.157 0.610 H4 Q3S 17 Q3S HXT HXT H 0 1 N Y N Y N Y 6.492 6.976 4.064 2.644 -1.445 -0.141 HXT Q3S 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 Q3S O C DOUB N N 1 Q3S N2 C02 SING N N 2 Q3S C CA SING N N 3 Q3S C02 CA SING N N 4 Q3S C02 C01 SING N N 5 Q3S CA N SING N N 6 Q3S C OXT SING N N 7 Q3S N H2 SING N N 8 Q3S N H SING N N 9 Q3S CA HA SING N N 10 Q3S C01 H011 SING N N 11 Q3S C01 H013 SING N N 12 Q3S C01 H012 SING N N 13 Q3S C02 H021 SING N N 14 Q3S N2 H3 SING N N 15 Q3S N2 H4 SING N N 16 Q3S OXT HXT 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 Q3S SMILES ACDLabs 12.01 "NC(C(O)=O)C(C)N" Q3S 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+/m0/s1" Q3S InChIKey InChI 1.03 SXGMVGOVILIERA-STHAYSLISA-N Q3S SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)[C@@H](N)C(O)=O" Q3S SMILES CACTVS 3.385 "C[CH](N)[CH](N)C(O)=O" Q3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@H](C(=O)O)N)N" Q3S SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)O)N)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 Q3S "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-2,3-diaminobutanoic acid" Q3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S})-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 Q3S "Create component" 2019-09-16 RCSB Q3S "Initial release" 2019-11-27 RCSB Q3S "Modify backbone" 2023-11-03 PDBE #