data_AKL
# 
_chem_comp.id                                    AKL 
_chem_comp.name                                  "3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H8 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         "ASPARTIC ACID CHLOROMETHYL KETONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-19 
_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                        165.575 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     AKL 
_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        ? 
_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 
AKL N   N   N  0 1 N N N 30.049 36.117 32.450 3.707 -0.563 -1.413 N   AKL 1  
AKL CA  CA  C  0 1 N N S 30.466 34.761 32.821 3.460 -0.338 0.009  CA  AKL 2  
AKL CB  CB  C  0 1 N N N 30.839 33.960 31.566 4.581 0.511  0.608  CB  AKL 3  
AKL CG  CG  C  0 1 N N N 29.666 33.396 30.793 4.335 0.764  2.076  CG  AKL 4  
AKL OD2 OD2 O  0 1 N N N 29.808 33.137 29.589 4.190 2.081  2.365  OD2 AKL 5  
AKL OD1 OD1 O  0 1 N N N 28.621 33.181 31.436 4.249 -0.122 2.917  OD1 AKL 6  
AKL C   C   C  0 1 N N N 31.571 34.711 33.860 2.109 0.367  0.086  C   AKL 7  
AKL O   O   O  0 1 N N N 32.217 33.632 33.989 2.008 1.595  0.084  O   AKL 8  
AKL CM  CM  C  0 1 N N N 31.028 35.394 35.191 0.881 -0.505 0.155  CM  AKL 9  
AKL CL1 CL1 CL 0 0 N N N ?      ?      ?      0.521 -0.808 1.857  CL1 AKL 10 
AKL H   1HN H  0 1 N N N 30.344 36.761 33.156 3.789 0.233  -2.006 H   AKL 11 
AKL H2  2HN H  0 1 N Y N 29.053 36.149 32.366 3.583 -1.486 -1.770 H2  AKL 12 
AKL HA  HA  H  0 1 N N N 29.598 34.293 33.309 3.398 -1.300 0.530  HA  AKL 13 
AKL HB2 1HB H  0 1 N N N 31.426 33.097 31.912 5.544 -0.012 0.545  HB2 AKL 14 
AKL HB3 2HB H  0 1 N N N 31.390 34.633 30.892 4.724 1.462  0.083  HB3 AKL 15 
AKL HD2 HD2 H  0 1 N N N 29.006 32.757 29.250 4.008 2.287  3.306  HD2 AKL 16 
AKL HM1 1HM H  0 1 N N N 30.949 36.397 35.635 1.047 -1.452 -0.366 HM1 AKL 17 
AKL HM2 2HM H  0 1 N N N 31.326 35.352 36.249 0.033 0.009  -0.307 HM2 AKL 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 
AKL N   CA  SING N N 1  
AKL N   H   SING N N 2  
AKL N   H2  SING N N 3  
AKL CA  CB  SING N N 4  
AKL CA  C   SING N N 5  
AKL CA  HA  SING N N 6  
AKL CB  CG  SING N N 7  
AKL CB  HB2 SING N N 8  
AKL CB  HB3 SING N N 9  
AKL CG  OD2 SING N N 10 
AKL CG  OD1 DOUB N N 11 
AKL OD2 HD2 SING N N 12 
AKL C   O   DOUB N N 13 
AKL C   CM  SING N N 14 
AKL CM  CL1 SING N N 15 
AKL CM  HM1 SING N N 16 
AKL CM  HM2 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 
AKL SMILES           ACDLabs              10.04 "O=C(CCl)C(N)CC(=O)O"                                                          
AKL InChI            InChI                1.02b "InChI=1/C5H8ClNO3/c6-2-4(8)3(7)1-5(9)10/h3H,1-2,7H2,(H,9,10)/t3-/m0/s1/f/h9H" 
AKL InChIKey         InChI                1.02b TWRMILSMIZUGQO-PJVXUWSXDH                                                      
AKL SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(O)=O)C(=O)CCl"                                                     
AKL SMILES           CACTVS               3.341 "N[CH](CC(O)=O)C(=O)CCl"                                                       
AKL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)CCl)N)C(=O)O"                                                   
AKL SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)CCl)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 
AKL "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-5-chloro-4-oxopentanoic acid"  
AKL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-5-chloro-4-oxo-pentanoic acid" 
# 
