data_NDF
# 
_chem_comp.id                                    NDF 
_chem_comp.name                                  "N-(CARBOXYCARBONYL)-D-PHENYLALANINE" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H11 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-26 
_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                        237.209 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     NDF 
_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        1YCI 
_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 
NDF CD1   CD1   C 0 1 Y N N 19.964 26.253 33.016 0.791  -0.828 2.805  CD1   NDF 1  
NDF CE1   CE1   C 0 1 Y N N 21.092 26.391 33.835 -0.158 -1.067 3.781  CE1   NDF 2  
NDF CZ    CZ    C 0 1 Y N N 22.163 25.529 33.687 -1.231 -0.208 3.926  CZ    NDF 3  
NDF CE2   CE2   C 0 1 Y N N 22.118 24.517 32.717 -1.355 0.889  3.096  CE2   NDF 4  
NDF CD2   CD2   C 0 1 Y N N 21.004 24.379 31.909 -0.403 1.131  2.123  CD2   NDF 5  
NDF CG    CG    C 0 1 Y N N 19.920 25.254 32.061 0.667  0.269  1.974  CG    NDF 6  
NDF CB    CB    C 0 1 N N N 18.677 25.085 31.183 1.702  0.530  0.911  CB    NDF 7  
NDF CA    CA    C 0 1 N N R 18.796 25.862 29.871 1.292  -0.173 -0.383 CA    NDF 8  
NDF C     C     C 0 1 N N N 17.521 25.655 29.056 2.327  0.087  -1.447 C     NDF 9  
NDF O     O     O 0 1 N N N 17.544 25.049 27.989 3.265  -0.663 -1.573 O     NDF 10 
NDF OXT   OXT   O 0 1 N Y N 16.444 26.101 29.474 2.206  1.153  -2.253 OXT   NDF 11 
NDF N     N     N 0 1 N N N 19.969 25.367 29.136 -0.005 0.339  -0.828 N     NDF 12 
NDF C2    C2    C 0 1 N N N 21.075 26.094 28.994 -0.843 -0.457 -1.521 C2    NDF 13 
NDF "O2'" "O2'" O 0 1 N N N 21.184 27.241 29.427 -0.523 -1.599 -1.776 "O2'" NDF 14 
NDF C1    C1    C 0 1 N N N 22.263 25.498 28.238 -2.167 0.066  -1.975 C1    NDF 15 
NDF O1    O1    O 0 1 N N N 22.142 24.400 27.674 -3.004 -0.728 -2.667 O1    NDF 16 
NDF O2    O2    O 0 1 N N N 23.332 26.087 28.195 -2.488 1.207  -1.720 O2    NDF 17 
NDF HD1   HD1   H 0 1 N N N 19.104 26.936 33.124 1.629  -1.499 2.691  HD1   NDF 18 
NDF HE1   HE1   H 0 1 N N N 21.137 27.183 34.601 -0.061 -1.925 4.429  HE1   NDF 19 
NDF HZ    HZ    H 0 1 N N N 23.046 25.648 34.337 -1.974 -0.396 4.688  HZ    NDF 20 
NDF HE2   HE2   H 0 1 N N N 22.966 23.824 32.589 -2.194 1.560  3.209  HE2   NDF 21 
NDF HD2   HD2   H 0 1 N N N 20.980 23.579 31.151 -0.500 1.989  1.475  HD2   NDF 22 
NDF HB3   1HB   H 0 1 N N N 17.749 25.363 31.736 2.668  0.149  1.242  HB3   NDF 23 
NDF HB2   2HB   H 0 1 N N N 18.455 24.008 30.998 1.777  1.603  0.733  HB2   NDF 24 
NDF HA    HA    H 0 1 N N N 18.924 26.952 30.067 1.216  -1.246 -0.205 HA    NDF 25 
NDF HXT   HXT   H 0 1 N Y N 15.651 25.972 28.967 2.871  1.320  -2.936 HXT   NDF 26 
NDF H     HN    H 0 1 N N N 20.019 24.451 28.691 -0.262 1.252  -0.624 H     NDF 27 
NDF HO1   HO1   H 0 1 N N N 22.880 24.030 27.204 -3.860 -0.389 -2.961 HO1   NDF 28 
# 
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 
NDF CD1 CE1   DOUB Y N 1  
NDF CD1 CG    SING Y N 2  
NDF CD1 HD1   SING N N 3  
NDF CE1 CZ    SING Y N 4  
NDF CE1 HE1   SING N N 5  
NDF CZ  CE2   DOUB Y N 6  
NDF CZ  HZ    SING N N 7  
NDF CE2 CD2   SING Y N 8  
NDF CE2 HE2   SING N N 9  
NDF CD2 CG    DOUB Y N 10 
NDF CD2 HD2   SING N N 11 
NDF CG  CB    SING N N 12 
NDF CB  CA    SING N N 13 
NDF CB  HB3   SING N N 14 
NDF CB  HB2   SING N N 15 
NDF CA  C     SING N N 16 
NDF CA  N     SING N N 17 
NDF CA  HA    SING N N 18 
NDF C   O     DOUB N N 19 
NDF C   OXT   SING N N 20 
NDF OXT HXT   SING N N 21 
NDF N   C2    SING N N 22 
NDF N   H     SING N N 23 
NDF C2  "O2'" DOUB N N 24 
NDF C2  C1    SING N N 25 
NDF C1  O1    SING N N 26 
NDF C1  O2    DOUB N N 27 
NDF O1  HO1   SING N N 28 
# 
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 
NDF SMILES           ACDLabs              10.04 "O=C(O)C(=O)NC(C(=O)O)Cc1ccccc1"                                                                                                
NDF InChI            InChI                1.02b "InChI=1/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1/f/h12,14,16H" 
NDF InChIKey         InChI                1.02b ULQWGBCNOHBNDB-KRMHRWDQDU                                                                                                       
NDF SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(O)=O"                                                                                           
NDF SMILES           CACTVS               3.341 "OC(=O)[CH](Cc1ccccc1)NC(=O)C(O)=O"                                                                                             
NDF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](C(=O)O)NC(=O)C(=O)O"                                                                                          
NDF SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)NC(=O)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 
NDF "SYSTEMATIC NAME" ACDLabs              10.04 "N-(carboxycarbonyl)-D-phenylalanine"                   
NDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(carboxycarbonylamino)-3-phenyl-propanoic acid" 
# 
