data_ASX
# 
_chem_comp.id                                    ASX 
_chem_comp.name                                  "ASP/ASN AMBIGUOUS" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H5 N O X2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        83.089 
_chem_comp.one_letter_code                       B 
_chem_comp.three_letter_code                     ASX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
ASX N   N   N 0 1 N N N 51.317 39.590 59.402 ? ? ? N   ASX 1  
ASX CA  CA  C 0 1 N N S 51.650 38.347 60.112 ? ? ? CA  ASX 2  
ASX C   C   C 0 1 N N N 50.527 37.977 60.972 ? ? ? C   ASX 3  
ASX O   O   O 0 1 N N N 49.674 37.321 60.470 ? ? ? O   ASX 4  
ASX CB  CB  C 0 1 N N N 52.940 38.356 60.920 ? ? ? CB  ASX 5  
ASX CG  CG  C 0 1 N N N 54.129 38.325 59.970 ? ? ? CG  ASX 6  
ASX XD1 AD1 X 0 1 N N N 55.289 38.501 60.390 ? ? ? XD1 ASX 7  
ASX XD2 AD2 X 0 1 N N N 53.861 38.141 58.663 ? ? ? XD2 ASX 8  
ASX HA  HA  H 0 1 N N N 51.833 37.604 59.322 ? ? ? HA  ASX 9  
ASX H   H   H 0 1 N N N 50.476 38.283 62.006 ? ? ? H   ASX 10 
ASX HB1 1HB H 0 1 N N N 52.983 39.268 61.534 ? ? ? HB1 ASX 11 
ASX HB2 2HB H 0 1 N N N 52.970 37.474 61.576 ? ? ? HB2 ASX 12 
ASX HG  HG  H 0 1 N N N 55.096 37.834 60.153 ? ? ? HG  ASX 13 
# 
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 
ASX N  CA  SING N N 1  
ASX CA C   SING N N 2  
ASX CA CB  SING N N 3  
ASX CA HA  SING N N 4  
ASX C  O   DOUB N N 5  
ASX C  H   SING N N 6  
ASX CB CG  SING N N 7  
ASX CB HB1 SING N N 8  
ASX CB HB2 SING N N 9  
ASX CG XD1 SING N N 10 
ASX CG XD2 SING N N 11 
ASX CG HG  SING N N 12 
# 
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 
ASX INCHI            InChi                1     "InChI=C(CC(N)C=O)([X])[X]"                      
ASX SMILES_CANONICAL CACTVS               3.341 "[C@@H](C[C@H]([N])C=O)([F,Cl,Br,I])[F,Cl,Br,I]" 
ASX SMILES           CACTVS               3.341 "[CH](C[CH]([N])C=O)([F,Cl,Br,I])[F,Cl,Br,I]"    
ASX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "*C(*)C[C@@H](C=O)[N]"                           
ASX SMILES           "OpenEye OEToolkits" 1.5.0 "*C(*)CC(C=O)[N]"                                
# 
_pdbx_chem_comp_identifier.comp_id           ASX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACD-LABS 
_pdbx_chem_comp_identifier.program_version   4.04 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-amino-4-methylpentanal" 
# 
