data_AL0 # _chem_comp.id AL0 _chem_comp.name "3-[HYDROXY(NITROSO)AMINO]-L-ALANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-ALANOSINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 149.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AL0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AIR _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.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 AL0 N N N 0 1 N N N 54.919 50.064 -34.430 0.602 1.380 0.898 N AL0 1 AL0 CA CA C 0 1 N N S 54.327 49.686 -33.103 0.821 -0.004 0.457 CA AL0 2 AL0 C C C 0 1 N N N 55.330 50.114 -31.976 2.260 -0.179 0.045 C AL0 3 AL0 O O O 0 1 N N N 56.537 49.923 -32.168 2.929 0.787 -0.237 O AL0 4 AL0 CB CB C 0 1 N N N 54.084 48.176 -33.028 -0.091 -0.310 -0.733 CB AL0 5 AL0 NG NG N 0 1 N N N 53.123 47.750 -34.095 -1.481 -0.026 -0.369 NG AL0 6 AL0 OD1 OD1 O 0 1 N N N 51.851 47.812 -33.885 -2.022 1.264 -0.590 OD1 AL0 7 AL0 ND2 ND2 N 0 1 N N N 53.694 47.345 -35.156 -2.213 -0.951 0.153 ND2 AL0 8 AL0 OE OE O 0 1 N N N 52.772 46.971 -36.079 -3.369 -0.715 0.456 OE AL0 9 AL0 OXT OXT O 0 1 N N N 54.815 50.638 -30.943 2.798 -1.407 -0.009 OXT AL0 10 AL0 HN1 1HN H 0 1 N N N 55.397 50.938 -34.345 0.825 1.973 0.113 HN1 AL0 11 AL0 HN2 2HN H 0 1 N N N 54.190 50.148 -35.109 -0.389 1.478 1.064 HN2 AL0 12 AL0 HA HA H 0 1 N N N 53.361 50.196 -32.975 0.592 -0.687 1.275 HA AL0 13 AL0 HB1 1HB H 0 1 N N N 53.658 47.930 -32.044 0.197 0.311 -1.581 HB1 AL0 14 AL0 HB2 2HB H 0 1 N N N 55.039 47.649 -33.170 0.006 -1.362 -1.004 HB2 AL0 15 AL0 HD1 HD1 H 0 1 N N N 51.684 47.827 -32.950 -2.939 1.239 -0.285 HD1 AL0 16 AL0 HXT HXT H 0 1 N N N 55.502 50.867 -30.327 3.722 -1.519 -0.273 HXT AL0 17 # # 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 AL0 N CA SING N N 1 AL0 N HN1 SING N N 2 AL0 N HN2 SING N N 3 AL0 CA C SING N N 4 AL0 CA CB SING N N 5 AL0 CA HA SING N N 6 AL0 C O DOUB N N 7 AL0 C OXT SING N N 8 AL0 CB NG SING N N 9 AL0 CB HB1 SING N N 10 AL0 CB HB2 SING N N 11 AL0 NG OD1 SING N N 12 AL0 NG ND2 SING N N 13 AL0 OD1 HD1 SING N N 14 AL0 ND2 OE DOUB N N 15 AL0 OXT HXT SING N N 16 # # 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 AL0 SMILES ACDLabs 10.04 "O=C(O)C(N)CN(O)N=O" AL0 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CN(O)N=O)C(O)=O" AL0 SMILES CACTVS 3.341 "N[CH](CN(O)N=O)C(O)=O" AL0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)N(N=O)O" AL0 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)N(N=O)O" AL0 InChI InChI 1.03 "InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1" AL0 InChIKey InChI 1.03 MLFKVJCWGUZWNV-REOHCLBHSA-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 AL0 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[hydroxy(nitroso)amino]-L-alanine" AL0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(hydroxy-nitroso-amino)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 AL0 "Create component" 2005-08-16 RCSB AL0 "Modify descriptor" 2011-06-04 RCSB AL0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AL0 _pdbx_chem_comp_synonyms.name L-ALANOSINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##