data_ING
# 
_chem_comp.id                                    ING 
_chem_comp.name                                  D-[(AMINO)CARBONYL]PHENYLALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        208.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ING 
_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        1HDU 
_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 
ING N    N    N 0 1 N N N 6.092 9.580  -0.908 0.756  0.417  -0.933 N    ING 1  
ING CA   CA   C 0 1 N N S 5.608 9.231  -2.274 -0.584 -0.172 -0.961 CA   ING 2  
ING C    C    C 0 1 N N N 6.813 8.841  -3.152 -1.204 0.052  -2.316 C    ING 3  
ING O    O    O 0 1 N N N 7.868 9.391  -3.103 -1.998 -0.744 -2.756 O    ING 4  
ING CG   CG   C 0 1 Y N N 3.995 9.949  -4.098 -0.833 0.261  1.467  CG   ING 5  
ING CB   CB   C 0 1 N N N 4.858 10.409 -2.944 -1.453 0.485  0.112  CB   ING 6  
ING CD1  CD1  C 0 1 Y N N 2.715 9.378  -3.858 0.075  1.173  1.972  CD1  ING 7  
ING CD2  CD2  C 0 1 Y N N 4.453 10.072 -5.440 -1.176 -0.853 2.208  CD2  ING 8  
ING CE1  CE1  C 0 1 Y N N 1.911 8.940  -4.938 0.644  0.967  3.215  CE1  ING 9  
ING CE2  CE2  C 0 1 Y N N 3.647 9.631  -6.519 -0.604 -1.062 3.450  CE2  ING 10 
ING CZ   CZ   C 0 1 Y N N 2.380 9.066  -6.268 0.304  -0.150 3.953  CZ   ING 11 
ING OXT  OXT  O 0 1 N N N 6.524 7.823  -3.979 -0.874 1.138  -3.033 OXT  ING 12 
ING C1   C1   C 0 1 N N N 6.846 8.745  -0.146 1.824  -0.319 -1.295 C1   ING 13 
ING N1   N1   N 0 1 N N N 7.211 9.166  1.085  3.058  0.222  -1.269 N1   ING 14 
ING O1   O1   O 0 1 N N N 7.191 7.652  -0.532 1.676  -1.475 -1.643 O1   ING 15 
ING H    H    H 0 1 N N N 5.275 9.840  -0.354 0.875  1.339  -0.655 H    ING 16 
ING HA   HA   H 0 1 N N N 4.894 8.380  -2.175 -0.514 -1.242 -0.766 HA   ING 17 
ING HB1  1HB  H 0 1 N N N 4.262 10.985 -2.198 -1.523 1.556  -0.081 HB1  ING 18 
ING HB2  2HB  H 0 1 N N N 5.565 11.210 -3.262 -2.450 0.046  0.092  HB2  ING 19 
ING HD1  HD1  H 0 1 N N N 2.342 9.273  -2.825 0.340  2.046  1.394  HD1  ING 20 
ING HD2  HD2  H 0 1 N N N 5.442 10.513 -5.645 -1.886 -1.566 1.815  HD2  ING 21 
ING HE1  HE1  H 0 1 N N N 0.918 8.500  -4.743 1.354  1.679  3.608  HE1  ING 22 
ING HE2  HE2  H 0 1 N N N 4.006 9.727  -7.557 -0.869 -1.935 4.027  HE2  ING 23 
ING HZ   HZ   H 0 1 N N N 1.756 8.723  -7.110 0.749  -0.312 4.924  HZ   ING 24 
ING HXT  HXT  H 0 1 N N N 7.266 7.582  -4.520 -1.272 1.282  -3.902 HXT  ING 25 
ING HN11 1HN1 H 0 0 N N N 6.920 10.087 1.410  3.827  -0.308 -1.529 HN11 ING 26 
ING HN12 2HN1 H 0 0 N N N 7.777 8.539  1.657  3.176  1.145  -0.995 HN12 ING 27 
# 
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 
ING N   CA   SING N N 1  
ING N   C1   SING N N 2  
ING N   H    SING N N 3  
ING CA  C    SING N N 4  
ING CA  CB   SING N N 5  
ING CA  HA   SING N N 6  
ING C   O    DOUB N N 7  
ING C   OXT  SING N N 8  
ING CG  CB   SING N N 9  
ING CG  CD1  DOUB Y N 10 
ING CG  CD2  SING Y N 11 
ING CB  HB1  SING N N 12 
ING CB  HB2  SING N N 13 
ING CD1 CE1  SING Y N 14 
ING CD1 HD1  SING N N 15 
ING CD2 CE2  DOUB Y N 16 
ING CD2 HD2  SING N N 17 
ING CE1 CZ   DOUB Y N 18 
ING CE1 HE1  SING N N 19 
ING CE2 CZ   SING Y N 20 
ING CE2 HE2  SING N N 21 
ING CZ  HZ   SING N N 22 
ING OXT HXT  SING N N 23 
ING C1  N1   SING N N 24 
ING C1  O1   DOUB N N 25 
ING N1  HN11 SING N N 26 
ING N1  HN12 SING N N 27 
# 
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 
ING SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)N)Cc1ccccc1                                                                                             
ING InChI            InChI                1.02b InChI=1/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1/f/h12-13H,11H2 
ING InChIKey         InChI                1.02b IPWQOZCSQLTKOI-HZHPNGIYDB                                                                                             
ING SMILES_CANONICAL CACTVS               3.341 NC(=O)N[C@@H](Cc1ccccc1)C(O)=O                                                                                        
ING SMILES           CACTVS               3.341 NC(=O)N[CH](Cc1ccccc1)C(O)=O                                                                                          
ING SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)N                                                                                      
ING SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)O)NC(=O)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 
ING "SYSTEMATIC NAME" ACDLabs              10.04 N-carbamoyl-L-phenylalanine                           
ING "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(aminocarbonylamino)-3-phenyl-propanoic acid" 
# 
