data_LHY
# 
_chem_comp.id                                    LHY 
_chem_comp.name                                  L-[(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                     2000-11-22 
_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                        224.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LHY 
_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        1HEE 
_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 
LHY N   N   N 0 1 N N N 6.092 9.580  -0.908 0.240  -0.487 0.885  N   LHY 1  
LHY CA  CA  C 0 1 N N S 5.608 9.231  -2.274 -1.039 0.180  0.635  CA  LHY 2  
LHY C   C   C 0 1 N N N 6.813 8.841  -3.152 -1.948 -0.016 1.821  C   LHY 3  
LHY O   O   O 0 1 N N N 7.868 9.391  -3.103 -2.772 0.823  2.096  O   LHY 4  
LHY CB  CB  C 0 1 N N N 4.858 10.409 -2.944 -1.692 -0.417 -0.612 CB  LHY 5  
LHY CG  CG  C 0 1 Y N N 3.995 9.949  -4.098 -0.783 -0.220 -1.798 CG  LHY 6  
LHY CD1 CD1 C 0 1 Y N N 2.715 9.378  -3.858 0.159  -1.181 -2.113 CD1 LHY 7  
LHY CD2 CD2 C 0 1 Y N N 4.453 10.072 -5.440 -0.895 0.918  -2.574 CD2 LHY 8  
LHY CE1 CE1 C 0 1 Y N N 1.911 8.940  -4.938 0.993  -1.000 -3.200 CE1 LHY 9  
LHY CE2 CE2 C 0 1 Y N N 3.647 9.631  -6.519 -0.058 1.100  -3.659 CE2 LHY 10 
LHY CZ  CZ  C 0 1 Y N N 2.380 9.066  -6.268 0.884  0.140  -3.973 CZ  LHY 11 
LHY OXT OXT O 0 1 N N N 6.524 7.823  -3.979 -1.842 -1.124 2.571  OXT LHY 12 
LHY C1  C1  C 0 1 N N N 6.846 8.745  -0.146 1.245  0.183  1.481  C1  LHY 13 
LHY O1  O1  O 0 1 N N N 7.191 7.652  -0.532 1.090  1.343  1.812  O1  LHY 14 
LHY N2  N2  N 0 1 N N N 7.211 9.166  1.085  2.422  -0.431 1.711  N2  LHY 15 
LHY O2  O2  O 0 1 N N N 6.781 10.436 1.487  3.478  0.273  2.338  O2  LHY 16 
LHY H   H   H 0 1 N N N 5.275 9.840  -0.354 0.364  -1.412 0.620  H   LHY 17 
LHY HA  HA  H 0 1 N N N 4.894 8.380  -2.175 -0.869 1.246  0.481  HA  LHY 18 
LHY HB1 1HB H 0 1 N N N 4.262 10.985 -2.198 -1.862 -1.482 -0.458 HB1 LHY 19 
LHY HB2 2HB H 0 1 N N N 5.565 11.210 -3.262 -2.644 0.079  -0.798 HB2 LHY 20 
LHY HD1 HD1 H 0 1 N N N 2.342 9.273  -2.825 0.245  -2.072 -1.509 HD1 LHY 21 
LHY HD2 HD2 H 0 1 N N N 5.442 10.513 -5.645 -1.632 1.668  -2.328 HD2 LHY 22 
LHY HE1 HE1 H 0 1 N N N 0.918 8.500  -4.743 1.730  -1.750 -3.446 HE1 LHY 23 
LHY HE2 HE2 H 0 1 N N N 4.006 9.727  -7.557 -0.143 1.992  -4.262 HE2 LHY 24 
LHY HZ  HZ  H 0 1 N N N 1.756 8.723  -7.110 1.536  0.282  -4.822 HZ  LHY 25 
LHY HXT HXT H 0 1 N N N 7.266 7.582  -4.520 -2.426 -1.250 3.332  HXT LHY 26 
LHY H2N H2N H 0 1 N N N 7.778 8.559  1.677  2.546  -1.356 1.447  H2N LHY 27 
LHY H2O H2O H 0 1 N N N 7.037 10.732 2.352  4.222  -0.340 2.407  H2O LHY 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 
LHY N   CA  SING N N 1  
LHY N   C1  SING N N 2  
LHY N   H   SING N N 3  
LHY CA  C   SING N N 4  
LHY CA  CB  SING N N 5  
LHY CA  HA  SING N N 6  
LHY C   O   DOUB N N 7  
LHY C   OXT SING N N 8  
LHY CB  CG  SING N N 9  
LHY CB  HB1 SING N N 10 
LHY CB  HB2 SING N N 11 
LHY CG  CD1 DOUB Y N 12 
LHY CG  CD2 SING Y N 13 
LHY CD1 CE1 SING Y N 14 
LHY CD1 HD1 SING N N 15 
LHY CD2 CE2 DOUB Y N 16 
LHY CD2 HD2 SING N N 17 
LHY CE1 CZ  DOUB Y N 18 
LHY CE1 HE1 SING N N 19 
LHY CE2 CZ  SING Y N 20 
LHY CE2 HE2 SING N N 21 
LHY CZ  HZ  SING N N 22 
LHY OXT HXT SING N N 23 
LHY C1  O1  DOUB N N 24 
LHY C1  N2  SING N N 25 
LHY N2  O2  SING N N 26 
LHY N2  H2N SING N N 27 
LHY 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 
LHY SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)NO)Cc1ccccc1                                                                                             
LHY InChI            InChI                1.02b InChI=1/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-/m0/s1/f/h11-13H 
LHY InChIKey         InChI                1.02b IOFPEOPOAMOMBE-XUCUUOERDQ                                                                                              
LHY SMILES_CANONICAL CACTVS               3.341 ONC(=O)N[C@@H](Cc1ccccc1)C(O)=O                                                                                        
LHY SMILES           CACTVS               3.341 ONC(=O)N[CH](Cc1ccccc1)C(O)=O                                                                                          
LHY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)NO                                                                                      
LHY SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)O)NC(=O)NO                                                                                           
# 
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 
LHY "SYSTEMATIC NAME" ACDLabs              10.04 N-(hydroxycarbamoyl)-L-phenylalanine                     
LHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(hydroxycarbamoylamino)-3-phenyl-propanoic acid" 
# 
