data_OTY
# 
_chem_comp.id                                    OTY 
_chem_comp.name                                  "2-AMINO-3-(4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIENYL)PROPANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-21 
_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                        197.188 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     OTY 
_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 
OTY OD1  OD1  O 0 1 N N N -3.845 -0.025 26.969 1.964  3.029  -2.630 OD1  OTY 1  
OTY N    N    N 0 1 N N N -1.126 3.268  25.527 -1.685 4.216  -0.297 N    OTY 2  
OTY CA   CA   C 0 1 N N S -1.926 3.368  26.753 -1.097 3.116  -1.060 CA   OTY 3  
OTY C    C    C 0 1 N N N -1.609 4.536  27.653 -2.142 2.012  -1.090 C    OTY 4  
OTY O    O    O 0 1 N N N -0.485 5.042  27.697 -2.949 1.780  -0.200 O    OTY 5  
OTY CB   CB   C 0 1 N N N -1.839 2.103  27.632 0.221  2.670  -0.416 CB   OTY 6  
OTY CG   CG   C 0 1 N N N -1.539 0.786  26.942 0.854  1.532  -1.153 CG   OTY 7  
OTY CD1  CD1  C 0 1 N N N -2.665 -0.220 26.664 1.750  1.867  -2.297 CD1  OTY 8  
OTY CD2  CD2  C 0 1 N N N -0.242 0.491  26.561 0.654  0.245  -0.834 CD2  OTY 9  
OTY CE1  CE1  C 0 1 N N N -2.231 -1.505 25.970 2.386  0.752  -3.037 CE1  OTY 10 
OTY CE2  CE2  C 0 1 N N N 0.104  -0.694 25.925 1.270  -0.918 -1.548 CE2  OTY 11 
OTY CZ   CZ   C 0 1 N N N -0.888 -1.691 25.633 2.159  -0.517 -2.685 CZ   OTY 12 
OTY OH   OH   O 0 1 N N N -0.589 -2.878 25.006 2.736  -1.578 -3.355 OH   OTY 13 
OTY OXT  OXT  O 0 1 N Y N ?      ?      ?      -2.090 1.292  -2.243 OXT  OTY 14 
OTY H    H    H 0 1 N N N -1.733 3.245  24.733 -1.077 4.777  0.257  H    OTY 15 
OTY H2   HN2  H 0 1 N Y N -0.519 4.060  25.460 -2.676 4.237  -0.196 H2   OTY 16 
OTY HA   HA   H 0 1 N N N -2.936 3.509  26.341 -0.908 3.441  -2.090 HA   OTY 17 
OTY HB2  1HB  H 0 1 N N N -1.030 2.274  28.357 0.068  2.370  0.628  HB2  OTY 18 
OTY HB3  2HB  H 0 1 N N N -2.848 1.980  28.052 0.938  3.499  -0.407 HB3  OTY 19 
OTY HD2  HD2  H 0 1 N N N 0.534  1.213  26.767 0.000  0.000  0.000  HD2  OTY 20 
OTY HE23 1HE2 H 0 0 N N N 0.529  -0.400 24.954 1.851  -1.505 -0.826 HE23 OTY 21 
OTY HE22 2HE2 H 0 0 N N N 0.752  -1.193 26.661 0.468  -1.562 -1.927 HE22 OTY 22 
OTY HH   HH   H 0 1 N N N -0.520 -2.733 24.070 3.645  -1.693 -3.061 HH   OTY 23 
OTY HE1  HE1  H 0 1 N N N -2.959 -2.269 25.739 3.035  1.009  -3.867 HE1  OTY 24 
OTY HXT  HXT  H 0 1 N Y N ?      ?      ?      -2.751 0.570  -2.307 HXT  OTY 25 
# 
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 
OTY OD1 CD1  DOUB N N 1  
OTY N   CA   SING N N 2  
OTY N   H    SING N N 3  
OTY N   H2   SING N N 4  
OTY CA  C    SING N N 5  
OTY CA  CB   SING N N 6  
OTY CA  HA   SING N N 7  
OTY C   O    DOUB N N 8  
OTY C   OXT  SING N N 9  
OTY CB  CG   SING N N 10 
OTY CB  HB2  SING N N 11 
OTY CB  HB3  SING N N 12 
OTY CG  CD2  DOUB N N 13 
OTY CG  CD1  SING N N 14 
OTY CD1 CE1  SING N N 15 
OTY CD2 CE2  SING N N 16 
OTY CD2 HD2  SING N N 17 
OTY CE1 CZ   DOUB N N 18 
OTY CE1 HE1  SING N N 19 
OTY CE2 CZ   SING N N 20 
OTY CE2 HE23 SING N N 21 
OTY CE2 HE22 SING N N 22 
OTY CZ  OH   SING N N 23 
OTY OH  HH   SING N N 24 
OTY OXT HXT  SING N N 25 
# 
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 
OTY SMILES           ACDLabs              10.04 "O=C1C=C(O)CC=C1CC(C(=O)O)N"                                                                          
OTY InChI            InChI                1.02b "InChI=1/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1,4,7,11H,2-3,10H2,(H,13,14)/t7-/m0/s1/f/h13H" 
OTY InChIKey         InChI                1.02b YHENRTRLKDCHNM-ZJHFRXLXDL                                                                             
OTY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC1=CCC(=CC1=O)O)C(O)=O"                                                                     
OTY SMILES           CACTVS               3.341 "N[CH](CC1=CCC(=CC1=O)O)C(O)=O"                                                                       
OTY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C=C(C(=O)C=C1O)C[C@@H](C(=O)O)N"                                                                   
OTY SMILES           "OpenEye OEToolkits" 1.5.0 "C1C=C(C(=O)C=C1O)CC(C(=O)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 
OTY "SYSTEMATIC NAME" ACDLabs              10.04 "3-(4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl)-L-alanine"                  
OTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxy-6-oxo-1-cyclohexa-1,4-dienyl)propanoic acid" 
# 
