data_NXA # _chem_comp.id NXA _chem_comp.name N-CARBOXYALANINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 133.103 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXA _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 1O8A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NXA N N N 0 1 N N N 41.988 34.537 43.491 -0.353 -0.327 0.630 N NXA 1 NXA CA CA C 0 1 N N S 40.825 34.645 42.578 0.491 0.082 -0.493 CA NXA 2 NXA C C C 0 1 N N N 39.846 33.467 42.340 -0.336 0.133 -1.751 C NXA 3 NXA O O O 0 1 N N N 40.179 32.410 43.024 0.231 0.487 -2.915 O NXA 4 NXA CB CB C 0 1 N N N 41.603 34.810 41.280 1.628 -0.925 -0.671 CB NXA 5 NXA OD1 OD1 O 0 1 N N N 42.778 34.136 45.475 -0.852 -0.269 2.909 OD1 NXA 6 NXA OD2 OD2 O 0 1 N N N 40.494 34.478 45.311 0.875 0.839 2.066 OD2 NXA 7 NXA C1 C1 C 0 1 N N N 41.675 34.389 44.805 -0.075 0.107 1.876 C1 NXA 8 NXA OXT OXT O 0 1 N N N 38.793 33.259 41.647 -1.512 -0.144 -1.713 OXT NXA 9 NXA H H H 0 1 N N N 42.928 34.570 43.166 -1.113 -0.911 0.479 H NXA 10 NXA HA HA H 0 1 N N N 40.134 35.399 42.984 0.908 1.069 -0.293 HA NXA 11 NXA HB HB H 0 1 N N N 39.579 31.688 42.878 -0.299 0.519 -3.722 HB NXA 12 NXA HBC1 1HBC H 0 0 N N N 41.848 33.819 40.870 1.210 -1.912 -0.871 HBC1 NXA 13 NXA HBC2 2HBC H 0 0 N N N 40.991 35.365 40.554 2.256 -0.620 -1.508 HBC2 NXA 14 NXA HBC3 3HBC H 0 0 N N N 42.532 35.365 41.478 2.226 -0.962 0.238 HBC3 NXA 15 NXA HD1 1HD H 0 1 N N N 42.559 34.033 46.394 -0.652 0.042 3.802 HD1 NXA 16 # 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 NXA N CA SING N N 1 NXA N C1 SING N N 2 NXA N H SING N N 3 NXA CA C SING N N 4 NXA CA CB SING N N 5 NXA CA HA SING N N 6 NXA C O SING N N 7 NXA C OXT DOUB N N 8 NXA O HB SING N N 9 NXA CB HBC1 SING N N 10 NXA CB HBC2 SING N N 11 NXA CB HBC3 SING N N 12 NXA OD1 C1 SING N N 13 NXA OD1 HD1 SING N N 14 NXA OD2 C1 DOUB N N 15 # 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 NXA SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)O)C" NXA SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(O)=O)C(O)=O" NXA SMILES CACTVS 3.341 "C[CH](NC(O)=O)C(O)=O" NXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NC(=O)O" NXA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)O" NXA InChI InChI 1.03 "InChI=1S/C4H7NO4/c1-2(3(6)7)5-4(8)9/h2,5H,1H3,(H,6,7)(H,8,9)/t2-/m0/s1" NXA InChIKey InChI 1.03 JCVPWRQVQNVNGU-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 NXA "SYSTEMATIC NAME" ACDLabs 10.04 N-carboxy-L-alanine NXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(carboxyamino)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 NXA "Create component" 2002-11-26 EBI NXA "Modify descriptor" 2011-06-04 RCSB #