data_CAB
# 
_chem_comp.id                                    CAB 
_chem_comp.name                                  4-CARBOXY-4-AMINOBUTANAL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_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                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        131.130 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     CAB 
_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        1DJO 
_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 
CAB C1    C1    C 0 1 N N N 38.176 91.676 90.113 -0.080 -0.491 -2.930 C1    CAB 1  
CAB C2    C2    C 0 1 N N N 37.746 90.984 88.852 0.426  0.288  -1.744 C2    CAB 2  
CAB C3    C3    C 0 1 N N N 36.764 91.828 88.066 -0.194 -0.271 -0.463 C3    CAB 3  
CAB C4    C4    C 0 1 N N S 36.641 91.414 86.620 0.319  0.520  0.740  C4    CAB 4  
CAB "C4'" "C4'" C 0 1 N N N 35.158 91.550 86.417 -0.291 -0.031 2.002  "C4'" CAB 5  
CAB N4    N4    N 0 1 N N N 37.354 92.063 85.508 1.782  0.404  0.814  N4    CAB 6  
CAB O1    O1    O 0 1 N N N 37.362 92.127 90.900 -0.688 0.072  -3.808 O1    CAB 7  
CAB "O1'" "O1'" O 0 1 N N N 34.522 90.501 85.902 0.263  -0.919 2.605  "O1'" CAB 8  
CAB OXT   OXT   O 0 1 N Y N 34.568 92.584 86.683 -1.453 0.464  2.457  OXT   CAB 9  
CAB H1    H1    H 0 1 N N N 39.190 91.872 90.499 0.101  -1.554 -2.995 H1    CAB 10 
CAB H21   1H2   H 0 1 N N N 38.622 90.689 88.228 0.150  1.337  -1.854 H21   CAB 11 
CAB H22   2H2   H 0 1 N N N 37.335 89.968 89.062 1.511  0.202  -1.690 H22   CAB 12 
CAB H31   1H3   H 0 1 N N N 35.765 91.836 88.561 0.082  -1.320 -0.353 H31   CAB 13 
CAB H32   2H3   H 0 1 N N N 37.019 92.910 88.147 -1.279 -0.185 -0.518 H32   CAB 14 
CAB H4    H4    H 0 1 N N N 37.155 90.428 86.537 0.043  1.569  0.630  H4    CAB 15 
CAB HN41  1HN4  H 0 0 N N N 37.270 91.783 84.530 1.991  -0.577 0.914  HN41  CAB 16 
CAB HN42  2HN4  H 0 0 N Y N 38.347 92.043 85.739 2.141  0.686  -0.085 HN42  CAB 17 
CAB HXT   HXT   H 0 1 N Y N 33.630 92.670 86.554 -1.845 0.110  3.267  HXT   CAB 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 
CAB C1    C2    SING N N 1  
CAB C1    O1    DOUB N N 2  
CAB C1    H1    SING N N 3  
CAB C2    C3    SING N N 4  
CAB C2    H21   SING N N 5  
CAB C2    H22   SING N N 6  
CAB C3    C4    SING N N 7  
CAB C3    H31   SING N N 8  
CAB C3    H32   SING N N 9  
CAB C4    "C4'" SING N N 10 
CAB C4    N4    SING N N 11 
CAB C4    H4    SING N N 12 
CAB "C4'" "O1'" DOUB N N 13 
CAB "C4'" OXT   SING N N 14 
CAB N4    HN41  SING N N 15 
CAB N4    HN42  SING N N 16 
CAB 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 
CAB SMILES           ACDLabs              10.04 "O=CCCC(N)C(=O)O"                                                          
CAB InChI            InChI                1.02b "InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" 
CAB InChIKey         InChI                1.02b KABXUUFDPUOJMW-PLBDYLFSDA                                                  
CAB SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC=O)C(O)=O"                                                     
CAB SMILES           CACTVS               3.341 "N[CH](CCC=O)C(O)=O"                                                       
CAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)C=O"                                                   
CAB SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)C=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 
CAB "SYSTEMATIC NAME" ACDLabs              10.04 5-oxo-L-norvaline                   
CAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-oxo-pentanoic acid" 
# 
