data_2RA # _chem_comp.id 2RA _chem_comp.name 3-amino-D-alanine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms "diaminopropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-27 _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 104.108 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RA _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 3ANV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 2RA C C C 0 1 N N N Y N Y -3.771 64.246 15.512 -1.160 0.049 -0.022 C 2RA 1 2RA N N N 0 1 N N N Y Y N -5.785 65.495 16.164 0.654 -1.522 -0.403 N 2RA 2 2RA O O O 0 1 N N N Y N Y -4.530 63.619 14.774 -1.687 -0.817 0.635 O 2RA 3 2RA CA CA C 0 1 N N R Y N N -4.319 65.541 16.078 0.273 -0.104 -0.461 CA 2RA 4 2RA CB CB C 0 1 N N N N N N -3.901 66.682 15.149 1.181 0.706 0.467 CB 2RA 5 2RA NG NG N 0 1 N N N N N N -3.624 67.859 15.983 2.585 0.462 0.113 NG 2RA 6 2RA OXT OXT O 0 1 N Y N Y N Y -2.580 63.940 15.743 -1.854 1.146 -0.365 OXT 2RA 7 2RA H H H 0 1 N N N Y Y N -6.125 66.358 16.539 1.589 -1.660 -0.754 H 2RA 8 2RA H2 H2 H 0 1 N Y N Y Y N -6.168 65.355 15.251 0.562 -1.883 0.535 H2 2RA 9 2RA HA HA H 0 1 N N N Y N N -3.889 65.713 17.076 0.381 0.259 -1.483 HA 2RA 10 2RA HB1 HB1 H 0 1 N N N N N N -2.997 66.398 14.590 0.958 1.767 0.357 HB1 2RA 11 2RA HB2 HB2 H 0 1 N N N N N N -4.714 66.906 14.442 1.008 0.403 1.499 HB2 2RA 12 2RA HG1 HG1 H 0 1 N N N N N N -3.347 68.623 15.400 2.756 0.674 -0.858 HG1 2RA 13 2RA HG2 HG2 H 0 1 N N N N N N -4.448 68.109 16.491 3.205 0.986 0.712 HG2 2RA 14 2RA HXT HXT H 0 1 N Y N Y N Y -2.356 63.152 15.262 -2.771 1.198 -0.064 HXT 2RA 15 # 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 2RA C O DOUB N N 1 2RA C CA SING N N 2 2RA C OXT SING N N 3 2RA N CA SING N N 4 2RA CA CB SING N N 5 2RA CB NG SING N N 6 2RA N H SING N N 7 2RA N H2 SING N N 8 2RA CA HA SING N N 9 2RA CB HB1 SING N N 10 2RA CB HB2 SING N N 11 2RA NG HG1 SING N N 12 2RA NG HG2 SING N N 13 2RA OXT HXT SING N N 14 # 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 2RA SMILES ACDLabs 12.01 "O=C(O)C(N)CN" 2RA InChI InChI 1.03 "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1" 2RA InChIKey InChI 1.03 PECYZEOJVXMISF-UWTATZPHSA-N 2RA SMILES_CANONICAL CACTVS 3.385 "NC[C@@H](N)C(O)=O" 2RA SMILES CACTVS 3.385 "NC[CH](N)C(O)=O" 2RA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H](C(=O)O)N)N" 2RA SMILES "OpenEye OEToolkits" 1.7.6 "C(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 2RA "SYSTEMATIC NAME" ACDLabs 12.01 3-amino-D-alanine 2RA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2,3-bis(azanyl)propanoic 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 2RA "Create component" 2010-09-27 PDBJ 2RA "Modify descriptor" 2011-06-04 RCSB 2RA "Modify synonyms" 2011-06-04 RCSB 2RA "Modify synonyms" 2021-03-01 PDBE 2RA "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2RA _pdbx_chem_comp_synonyms.name "diaminopropanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #