data_INF
# 
_chem_comp.id                                    INF 
_chem_comp.name                                  "D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        224.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INF 
_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        1HDQ 
_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 
INF N   N   N 0 1 N N N -2.133 30.750 -6.092  0.240  -0.487 -0.884 N   INF 1  
INF CA  CA  C 0 1 N N R -1.239 31.885 -6.360  -1.039 0.180  -0.635 CA  INF 2  
INF C   C   C 0 1 N N N 0.182  31.341 -6.646  -1.948 -0.016 -1.821 C   INF 3  
INF O   O   O 0 1 N N N 1.161  32.017 -6.655  -2.772 0.823  -2.097 O   INF 4  
INF CB  CB  C 0 1 N N N -1.756 32.737 -7.567  -1.692 -0.417 0.612  CB  INF 5  
INF CG  CG  C 0 1 Y N N -2.031 31.992 -8.870  -0.783 -0.220 1.798  CG  INF 6  
INF CD1 CD1 C 0 1 Y N N -1.035 31.951 -9.893  -0.892 0.921  2.570  CD1 INF 7  
INF CD2 CD2 C 0 1 Y N N -3.267 31.326 -9.102  0.155  -1.183 2.116  CD2 INF 8  
INF CE1 CE1 C 0 1 Y N N -1.266 31.264 -11.108 -0.058 1.101  3.658  CE1 INF 9  
INF CE2 CE2 C 0 1 Y N N -3.501 30.636 -10.320 0.992  -1.000 3.202  CE2 INF 10 
INF CZ  CZ  C 0 1 Y N N -2.500 30.603 -11.324 0.883  0.141  3.973  CZ  INF 11 
INF OXT OXT O 0 1 N N N 0.208  30.021 -6.901  -1.842 -1.124 -2.571 OXT INF 12 
INF C1  C1  C 0 1 N N N -2.751 30.536 -4.914  1.245  0.183  -1.481 C1  INF 13 
INF N2  N2  N 0 1 N N N -3.520 29.438 -4.923  2.423  -0.431 -1.710 N2  INF 14 
INF O1  O1  O 0 1 N N N -2.639 31.258 -3.931  1.090  1.342  -1.812 O1  INF 15 
INF O2  O2  O 0 1 N N N -3.617 28.653 -6.085  3.479  0.272  -2.337 O2  INF 16 
INF H   H   H 0 1 N N N -1.613 29.901 -6.314  0.364  -1.412 -0.620 H   INF 17 
INF HA  HA  H 0 1 N N N -1.214 32.553 -5.467  -0.868 1.246  -0.481 HA  INF 18 
INF HB1 1HB H 0 1 N N N -2.667 33.301 -7.261  -2.644 0.080  0.797  HB1 INF 19 
INF HB2 2HB H 0 1 N N N -1.048 33.577 -7.760  -1.862 -1.482 0.458  HB2 INF 20 
INF HD1 HD1 H 0 1 N N N -0.068 32.460 -9.741  -1.628 1.671  2.323  HD1 INF 21 
INF HD2 HD2 H 0 1 N N N -4.053 31.344 -8.328  0.239  -2.075 1.513  HD2 INF 22 
INF HE1 HE1 H 0 1 N N N -0.484 31.243 -11.886 -0.143 1.993  4.261  HE1 INF 23 
INF HE2 HE2 H 0 1 N N N -4.463 30.123 -10.486 1.728  -1.751 3.448  HE2 INF 24 
INF HZ  HZ  H 0 1 N N N -2.680 30.065 -12.269 1.535  0.282  4.823  HZ  INF 25 
INF HXT HXT H 0 1 N N N 1.079  29.687 -7.076  -2.425 -1.250 -3.332 HXT INF 26 
INF H2N H2N H 0 1 N N N -4.020 29.205 -4.065  2.546  -1.356 -1.446 H2N INF 27 
INF H2O H2O H 0 1 N N N -4.162 27.874 -6.091  4.222  -0.341 -2.406 H2O INF 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 
INF N   CA  SING N N 1  
INF N   C1  SING N N 2  
INF N   H   SING N N 3  
INF CA  C   SING N N 4  
INF CA  CB  SING N N 5  
INF CA  HA  SING N N 6  
INF C   O   DOUB N N 7  
INF C   OXT SING N N 8  
INF CB  CG  SING N N 9  
INF CB  HB1 SING N N 10 
INF CB  HB2 SING N N 11 
INF CG  CD1 DOUB Y N 12 
INF CG  CD2 SING Y N 13 
INF CD1 CE1 SING Y N 14 
INF CD1 HD1 SING N N 15 
INF CD2 CE2 DOUB Y N 16 
INF CD2 HD2 SING N N 17 
INF CE1 CZ  DOUB Y N 18 
INF CE1 HE1 SING N N 19 
INF CE2 CZ  SING Y N 20 
INF CE2 HE2 SING N N 21 
INF CZ  HZ  SING N N 22 
INF OXT HXT SING N N 23 
INF C1  N2  SING N N 24 
INF C1  O1  DOUB N N 25 
INF N2  O2  SING N N 26 
INF N2  H2N SING N N 27 
INF O2  H2O 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 
INF SMILES           ACDLabs              10.04 "O=C(O)C(NC(=O)NO)Cc1ccccc1"                                                                                    
INF SMILES_CANONICAL CACTVS               3.341 "ONC(=O)N[C@H](Cc1ccccc1)C(O)=O"                                                                                
INF SMILES           CACTVS               3.341 "ONC(=O)N[CH](Cc1ccccc1)C(O)=O"                                                                                 
INF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](C(=O)O)NC(=O)NO"                                                                              
INF SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)NC(=O)NO"                                                                                  
INF InChI            InChI                1.03  "InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1" 
INF InChIKey         InChI                1.03  IOFPEOPOAMOMBE-MRVPVSSYSA-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 
INF "SYSTEMATIC NAME" ACDLabs              10.04 "N-(hydroxycarbamoyl)-D-phenylalanine"                   
INF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(hydroxycarbamoylamino)-3-phenyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
INF "Create component"  2000-11-17 EBI  
INF "Modify descriptor" 2011-06-04 RCSB 
# 
