data_IAS
# 
_chem_comp.id                                    IAS 
_chem_comp.name                                  "BETA-ASPARTYL RESIDUE (GAMMA-LINKED)" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         "ISOASPARTYL GROUP" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       D 
_chem_comp.three_letter_code                     IAS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DY5 
_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 
IAS N   N   N 0 1 N N N 49.498 14.248 23.259 -0.450 -2.559 -0.345 N   IAS 1  
IAS CA  CA  C 0 1 N N S 48.105 13.864 23.263 -1.445 -1.614 0.103  CA  IAS 2  
IAS C   C   C 0 1 N N N 47.850 12.569 22.473 -2.399 -1.244 -1.020 C   IAS 3  
IAS O   O   O 0 1 N N N 46.794 12.412 21.851 -2.063 -1.145 -2.194 O   IAS 4  
IAS CB  CB  C 0 1 N N N 47.150 14.974 22.822 -0.789 -0.354 0.675  CB  IAS 5  
IAS CG  CG  C 0 1 N N N 47.091 16.074 23.866 -1.797 0.645  1.204  CG  IAS 6  
IAS OD1 OD1 O 0 1 N N N 46.958 15.838 25.075 -1.927 1.798  0.819  OD1 IAS 7  
IAS OD2 OD2 O 0 1 N Y N ?      ?      ?      -2.562 0.102  2.187  OD2 IAS 8  
IAS OXT OXT O 0 1 N Y N 48.735 11.735 22.529 -3.668 -1.026 -0.598 OXT IAS 9  
IAS H   1HN H 0 1 N N N 49.904 14.390 24.026 -0.272 -2.647 -1.330 H   IAS 10 
IAS H2  2HN H 0 1 N Y N 49.855 14.322 22.306 -0.107 -3.247 0.303  H2  IAS 11 
IAS HA  HA  H 0 1 N N N 47.875 13.660 24.215 -2.037 -2.138 0.861  HA  IAS 12 
IAS HB2 1HB H 0 1 N N N 47.458 15.353 21.960 -0.214 0.159  -0.106 HB2 IAS 13 
IAS HB3 2HB H 0 1 N N N 46.245 14.598 22.686 -0.104 -0.621 1.489  HB3 IAS 14 
IAS HD2 HD2 H 0 1 N N N -0.037 0.689  0.654  -3.234 0.706  2.570  HD2 IAS 15 
IAS HXT HXT H 0 1 N Y N 48.577 10.935 22.041 -4.264 -0.785 -1.339 HXT IAS 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 
IAS N   CA  SING N N 1  
IAS N   H   SING N N 2  
IAS N   H2  SING N N 3  
IAS CA  C   SING N N 4  
IAS CA  CB  SING N N 5  
IAS CA  HA  SING N N 6  
IAS C   O   DOUB N N 7  
IAS C   OXT SING N N 8  
IAS CB  CG  SING N N 9  
IAS CB  HB2 SING N N 10 
IAS CB  HB3 SING N N 11 
IAS CG  OD1 DOUB N N 12 
IAS CG  OD2 SING N N 13 
IAS OD2 HD2 SING N N 14 
IAS OXT HXT SING 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 
IAS SMILES           ACDLabs              10.04 "O=C(O)CC(N)C(=O)O"                                                             
IAS InChI            InChI                1.02b "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" 
IAS InChIKey         InChI                1.02b CKLJMWTZIZZHCS-WHFJSZMODF                                                       
IAS SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(O)=O)C(O)=O"                                                        
IAS SMILES           CACTVS               3.341 "N[CH](CC(O)=O)C(O)=O"                                                          
IAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)C(=O)O"                                                      
IAS SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(=O)O"                                                           
# 
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 
IAS "SYSTEMATIC NAME" ACDLabs              10.04 "L-aspartic acid"              
IAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminobutanedioic acid" 
# 
