data_DPP
# 
_chem_comp.id                                    DPP 
_chem_comp.name                                  "DIAMMINOPROPANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H8 N2 O2" 
_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                        104.108 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     DPP 
_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        1B5H 
_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 
DPP N   N   N 0 1 N N N 5.029 19.606 15.407 1.517  -0.501 0.628  N   DPP 1  
DPP CA  CA  C 0 1 N N S 3.973 20.281 16.140 0.092  -0.457 0.274  CA  DPP 2  
DPP C   C   C 0 1 N N N 2.638 20.279 15.427 -0.055 -0.006 -1.155 C   DPP 3  
DPP O   O   O 0 1 N N N 2.622 20.568 14.223 0.761  0.738  -1.642 O   DPP 4  
DPP CB  CB  C 0 1 N N N 4.334 21.765 16.379 -0.631 0.526  1.196  CB  DPP 5  
DPP NG  NG  N 0 1 N N N 5.270 21.745 17.512 -0.486 0.087  2.591  NG  DPP 6  
DPP OXT OXT O 0 1 N Y N 1.558 19.913 16.128 -1.096 -0.433 -1.889 OXT DPP 7  
DPP H   1HN H 0 1 N N N 5.928 19.607 15.887 1.565  -0.705 1.615  H   DPP 8  
DPP H2  2HN H 0 1 N Y N 5.121 19.996 14.469 1.875  0.433  0.507  H2  DPP 9  
DPP HA  HA  H 0 1 N N N 3.881 19.708 17.092 -0.341 -1.450 0.389  HA  DPP 10 
DPP HB2 1HB H 0 1 N N N 4.727 22.287 15.475 -1.688 0.559  0.934  HB2 DPP 11 
DPP HB3 2HB H 0 1 N N N 3.450 22.427 16.532 -0.197 1.519  1.081  HB3 DPP 12 
DPP HG1 1HG H 0 1 N N N 5.508 22.724 17.669 -0.976 0.761  3.159  HG1 DPP 13 
DPP HG2 2HG H 0 1 N N N 6.078 21.139 17.371 -0.989 -0.783 2.674  HG2 DPP 14 
DPP HXT HXT H 0 1 N Y N 0.720 19.911 15.680 -1.191 -0.144 -2.807 HXT DPP 15 
# 
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 
DPP N   CA  SING N N 1  
DPP N   H   SING N N 2  
DPP N   H2  SING N N 3  
DPP CA  C   SING N N 4  
DPP CA  CB  SING N N 5  
DPP CA  HA  SING N N 6  
DPP C   O   DOUB N N 7  
DPP C   OXT SING N N 8  
DPP CB  NG  SING N N 9  
DPP CB  HB2 SING N N 10 
DPP CB  HB3 SING N N 11 
DPP NG  HG1 SING N N 12 
DPP NG  HG2 SING N N 13 
DPP OXT HXT SING N N 14 
# 
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 
DPP SMILES           ACDLabs              10.04 "O=C(O)C(N)CN"                                                        
DPP InChI            InChI                1.02b "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1/f/h6H" 
DPP InChIKey         InChI                1.02b PECYZEOJVXMISF-ODVHTPRODC                                             
DPP SMILES_CANONICAL CACTVS               3.341 "NC[C@H](N)C(O)=O"                                                    
DPP SMILES           CACTVS               3.341 "NC[CH](N)C(O)=O"                                                     
DPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)N"                                                 
DPP SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)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 
DPP "SYSTEMATIC NAME" ACDLabs              10.04 3-amino-L-alanine                
DPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,3-diaminopropanoic acid" 
# 
