data_KYN
# 
_chem_comp.id                                    KYN 
_chem_comp.name                                  KYNURENINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         "L-2-AMINO-4-[2-AMINOPHENYL]-4-OXOBUTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-16 
_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                        208.214 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     KYN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
KYN N   N   N 0 1 N N N -3.768 0.366  3.255  0.474  1.654  -0.220 N   KYN 1  
KYN CA  CA  C 0 1 N N R -2.983 -0.890 3.396  -0.212 0.360  -0.205 CA  KYN 2  
KYN CB  CB  C 0 1 N N N -2.373 -0.951 4.829  0.802  -0.744 0.099  CB  KYN 3  
KYN CG  CG  C 0 1 Y N N -1.577 -4.780 5.649  0.223  -4.382 -0.884 CG  KYN 4  
KYN CD1 CD1 C 0 1 Y N N -1.995 -5.817 6.490  0.952  -5.490 -1.318 CD1 KYN 5  
KYN CE1 CE1 C 0 1 Y N N -2.821 -5.554 7.572  2.341  -5.503 -1.194 CE1 KYN 6  
KYN CZ  CZ  C 0 1 Y N N -3.216 -4.256 7.850  3.002  -4.409 -0.636 CZ  KYN 7  
KYN CE2 CE2 C 0 1 Y N N -2.769 -3.209 7.057  2.273  -3.301 -0.201 CE2 KYN 8  
KYN CD2 CD2 C 0 1 Y N N -1.944 -3.430 5.935  0.901  -3.317 -0.337 CD2 KYN 9  
KYN C   C   C 0 1 N N N -1.969 -0.934 2.229  -0.827 0.159  -1.581 C   KYN 10 
KYN O   O   O 0 1 N N N -2.202 -1.484 1.145  -0.347 0.554  -2.636 O   KYN 11 
KYN OXT OXT O 0 1 N Y N ?      ?      ?      -1.989 -0.543 -1.523 OXT KYN 12 
KYN C1  C1  C 0 1 N N N -1.508 -2.210 5.113  0.152  -2.116 0.138  C1  KYN 13 
KYN O2  O2  O 0 1 N N N -0.382 -2.169 4.610  -0.993 -2.249 0.568  O2  KYN 14 
KYN N1  N1  N 0 1 N N N -0.831 -5.126 4.598  -1.183 -4.389 -1.019 N1  KYN 15 
KYN H   H   H 0 1 N N N -4.449 0.604  4.026  -0.046 2.453  -0.506 H   KYN 16 
KYN H2  HN2 H 0 1 N Y N -3.217 1.195  3.477  1.466  1.655  -0.146 H2  KYN 17 
KYN HA  HA  H 0 1 N N N -3.648 -1.769 3.275  -1.011 0.415  0.542  HA  KYN 18 
KYN HB2 1HB H 0 1 N N N -3.205 -0.965 5.561  1.321  -0.579 1.051  HB2 KYN 19 
KYN HB3 2HB H 0 1 N N N -1.846 -0.013 5.067  1.596  -0.775 -0.659 HB3 KYN 20 
KYN HD1 1HD H 0 1 N N N -1.690 -6.842 6.321  0.448  -6.348 -1.756 HD1 KYN 21 
KYN HE1 1HE H 0 1 N N N -3.157 -6.364 8.202  2.908  -6.365 -1.533 HE1 KYN 22 
KYN HZ  HZ  H 0 1 N N N -3.872 -4.058 8.685  4.083  -4.419 -0.539 HZ  KYN 23 
KYN HE2 2HE H 0 1 N N N -3.086 -2.227 7.360  2.799  -2.455 0.232  HE2 KYN 24 
KYN HXT HXT H 0 1 N Y N 0.622  -0.027 -0.716 -2.420 -0.713 -2.387 HXT KYN 25 
KYN H11 1H1 H 0 1 N N N -0.552 -4.369 3.963  -1.746 -4.625 -0.228 H11 KYN 26 
KYN H12 2H1 H 0 1 N N N -0.596 -6.121 4.508  -1.585 -4.251 -1.923 H12 KYN 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 
KYN N   CA  SING N N 1  
KYN N   H   SING N N 2  
KYN N   H2  SING N N 3  
KYN CA  CB  SING N N 4  
KYN CA  C   SING N N 5  
KYN CA  HA  SING N N 6  
KYN CB  C1  SING N N 7  
KYN CB  HB2 SING N N 8  
KYN CB  HB3 SING N N 9  
KYN CG  CD1 DOUB Y N 10 
KYN CG  CD2 SING Y N 11 
KYN CG  N1  SING N N 12 
KYN CD1 CE1 SING Y N 13 
KYN CD1 HD1 SING N N 14 
KYN CE1 CZ  DOUB Y N 15 
KYN CE1 HE1 SING N N 16 
KYN CZ  CE2 SING Y N 17 
KYN CZ  HZ  SING N N 18 
KYN CE2 CD2 DOUB Y N 19 
KYN CE2 HE2 SING N N 20 
KYN CD2 C1  SING N N 21 
KYN C   O   DOUB N N 22 
KYN C   OXT SING N N 23 
KYN OXT HXT SING N N 24 
KYN C1  O2  DOUB N N 25 
KYN N1  H11 SING N N 26 
KYN N1  H12 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 
KYN SMILES           ACDLabs              10.04 "O=C(c1ccccc1N)CC(C(=O)O)N"                                                                              
KYN InChI            InChI                1.02b "InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1/f/h14H" 
KYN InChIKey         InChI                1.02b YGPSJZOEDVAXAB-TUGYLMDIDK                                                                                
KYN SMILES_CANONICAL CACTVS               3.341 "N[C@H](CC(=O)c1ccccc1N)C(O)=O"                                                                          
KYN SMILES           CACTVS               3.341 "N[CH](CC(=O)c1ccccc1N)C(O)=O"                                                                           
KYN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)C[C@H](C(=O)O)N)N"                                                                      
KYN SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)CC(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 
KYN "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid"  
KYN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid" 
# 
