data_AHB # _chem_comp.id AHB _chem_comp.name BETA-HYDROXYASPARAGINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 148.117 _chem_comp.one_letter_code N _chem_comp.three_letter_code AHB _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 1DSR _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 AHB N N N 0 1 N N N Y Y N 14.484 23.252 23.742 0.169 0.415 1.655 N AHB 1 AHB CA CA C 0 1 N N S Y N N 13.906 23.155 22.367 0.467 -0.433 0.493 CA AHB 2 AHB CB CB C 0 1 N N S N N N 13.528 24.547 21.758 -0.483 -0.080 -0.653 CB AHB 3 AHB OB OB O 0 1 N N N N N N 14.678 25.428 21.828 -0.231 1.258 -1.087 OB AHB 4 AHB CG CG C 0 1 N N N N N N 12.312 25.245 22.425 -1.908 -0.194 -0.177 CG AHB 5 AHB OD1 OD1 O 0 1 N N N N N N 11.814 24.881 23.486 -2.609 0.794 -0.120 OD1 AHB 6 AHB ND2 ND2 N 0 1 N N N N N N 11.767 26.279 21.822 -2.404 -1.393 0.186 ND2 AHB 7 AHB C C C 0 1 N N N Y N Y 14.906 22.416 21.434 1.890 -0.201 0.055 C AHB 8 AHB O O O 0 1 N N N Y N Y 16.122 22.436 21.651 2.467 0.808 0.384 O AHB 9 AHB OXT OXT O 0 1 N Y N Y N Y 14.387 21.776 20.379 2.517 -1.116 -0.702 OXT AHB 10 AHB H HN1 H 0 1 N N N Y Y N 15.482 23.274 23.684 0.283 1.391 1.429 H AHB 11 AHB H2 HN2 H 0 1 N Y N Y Y N 14.158 24.088 24.182 -0.759 0.231 2.007 H2 AHB 12 AHB HA HA H 0 1 N N N Y N N 12.968 22.586 22.449 0.336 -1.480 0.764 HA AHB 13 AHB HB HB H 0 1 N N N N N N 13.227 24.346 20.719 -0.322 -0.767 -1.484 HB AHB 14 AHB HOB HOB H 0 1 N N N N N N 14.984 25.621 20.949 -0.355 1.925 -0.397 HOB AHB 15 AHB HD21 HND1 H 0 0 N N N N N N 12.254 26.475 20.971 -1.844 -2.184 0.140 HD21 AHB 16 AHB HD22 HND2 H 0 0 N N N N N N 10.981 26.794 22.164 -3.322 -1.466 0.492 HD22 AHB 17 AHB HXT HXT H 0 1 N Y N Y N Y 15.086 21.375 19.876 3.429 -0.923 -0.958 HXT AHB 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 AHB N CA SING N N 1 AHB N H SING N N 2 AHB N H2 SING N N 3 AHB CA CB SING N N 4 AHB CA C SING N N 5 AHB CA HA SING N N 6 AHB CB OB SING N N 7 AHB CB CG SING N N 8 AHB CB HB SING N N 9 AHB OB HOB SING N N 10 AHB CG OD1 DOUB N N 11 AHB CG ND2 SING N N 12 AHB ND2 HD21 SING N N 13 AHB ND2 HD22 SING N N 14 AHB C O DOUB N N 15 AHB C OXT SING N N 16 AHB 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 AHB SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)C(=O)N" AHB SMILES_CANONICAL CACTVS 3.341 "N[C@@H]([C@H](O)C(N)=O)C(O)=O" AHB SMILES CACTVS 3.341 "N[CH]([CH](O)C(N)=O)C(O)=O" AHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]([C@@H](C(=O)N)O)(C(=O)O)N" AHB SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)N)O)(C(=O)O)N" AHB InChI InChI 1.03 "InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1" AHB InChIKey InChI 1.03 VQTLPSCRBFYDNX-LWMBPPNESA-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 AHB "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-hydroxy-L-asparagine" AHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2,4-diamino-3-hydroxy-4-oxo-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 AHB "Create component" 1999-07-08 PDBJ AHB "Modify descriptor" 2011-06-04 RCSB AHB "Modify backbone" 2023-11-03 PDBE #