data_TRX
# 
_chem_comp.id                                    TRX 
_chem_comp.name                                  6-HYDROXYTRYPTOPHAN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-29 
_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                        220.225 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     TRX 
_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                  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 
TRX N   N   N 0 1 N N N 56.102 99.210  42.020 -1.968 4.066  5.984  N   TRX 1  
TRX CA  CA  C 0 1 N N S 56.648 100.171 43.021 -1.273 2.863  5.599  CA  TRX 2  
TRX C   C   C 0 1 N N N 57.997 100.866 42.653 -0.843 2.920  4.141  C   TRX 3  
TRX O   O   O 0 1 N N N 58.062 102.102 42.716 -1.507 3.474  3.271  O   TRX 4  
TRX CB  CB  C 0 1 N N N 56.602 99.336  44.355 -2.146 1.616  5.874  CB  TRX 5  
TRX CG  CG  C 0 1 Y N N 57.086 99.984  45.640 -1.378 0.362  6.018  CG  TRX 6  
TRX CD1 CD1 C 0 1 Y N N 57.986 99.513  46.644 -1.049 -0.500 4.997  CD1 TRX 7  
TRX CD2 CD2 C 0 1 Y N N 56.668 101.312 46.112 -0.847 -0.172 7.225  CD2 TRX 8  
TRX NE1 NE1 N 0 1 Y N N 58.117 100.483 47.675 -0.338 -1.539 5.536  NE1 TRX 9  
TRX CE2 CE2 C 0 1 Y N N 57.344 101.563 47.386 -0.199 -1.365 6.895  CE2 TRX 10 
TRX CE3 CE3 C 0 1 Y N N 55.774 102.313 45.581 -0.855 0.246  8.570  CE3 TRX 11 
TRX CZ2 CZ2 C 0 1 Y N N 57.114 102.826 48.137 0.443  -2.163 7.847  CZ2 TRX 12 
TRX CZ3 CZ3 C 0 1 Y N N 55.547 103.509 46.264 -0.216 -0.543 9.534  CZ3 TRX 13 
TRX CH2 CH2 C 0 1 Y N N 56.195 103.795 47.520 0.422  -1.729 9.176  CH2 TRX 14 
TRX OH2 OH2 O 0 1 N N N 55.837 105.069 48.018 1.038  -2.477 10.135 OH2 TRX 15 
TRX OXT OXT O 0 1 N Y N ?      ?       ?      0.340  2.317  3.872  OXT TRX 16 
TRX H   H   H 0 1 N N N 56.142 99.620  41.109 -2.265 4.708  5.269  H   TRX 17 
TRX H2  HN2 H 0 1 N Y N 55.152 98.995  42.247 -1.965 4.343  6.951  H2  TRX 18 
TRX HA  HA  H 0 1 N N N 56.055 101.094 43.097 -0.357 2.834  6.200  HA  TRX 19 
TRX HB2 1HB H 0 1 N N N 57.309 98.511  44.184 -2.747 1.792  6.789  HB2 TRX 20 
TRX HB3 2HB H 0 1 N N N 55.548 99.067  44.519 -2.908 1.533  5.070  HB3 TRX 21 
TRX HD1 HD1 H 0 1 N N N 58.493 98.560  46.623 -1.257 -0.469 3.937  HD1 TRX 22 
TRX HE1 HE1 H 0 1 N N N 58.690 100.386 48.489 0.032  -2.320 5.013  HE1 TRX 23 
TRX HE3 HE3 H 0 1 N N N 55.273 102.134 44.641 -1.348 1.168  8.865  HE3 TRX 24 
TRX HZ2 HZ2 H 0 1 N N N 57.595 103.021 49.084 0.940  -3.086 7.564  HZ2 TRX 25 
TRX HZ3 HZ3 H 0 1 N N N 54.870 104.237 45.842 -0.223 -0.220 10.572 HZ3 TRX 26 
TRX HH2 HH2 H 0 1 N N N 54.895 105.112 48.130 0.396  -3.063 10.564 HH2 TRX 27 
TRX HXT HXT H 0 1 N Y N 0.821  0.423   -0.224 0.619  2.359  2.933  HXT TRX 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 
TRX N   CA  SING N N 1  
TRX N   H   SING N N 2  
TRX N   H2  SING N N 3  
TRX CA  C   SING N N 4  
TRX CA  CB  SING N N 5  
TRX CA  HA  SING N N 6  
TRX C   O   DOUB N N 7  
TRX C   OXT SING N N 8  
TRX CB  CG  SING N N 9  
TRX CB  HB2 SING N N 10 
TRX CB  HB3 SING N N 11 
TRX CG  CD1 DOUB Y N 12 
TRX CG  CD2 SING Y N 13 
TRX CD1 NE1 SING Y N 14 
TRX CD1 HD1 SING N N 15 
TRX CD2 CE2 DOUB Y N 16 
TRX CD2 CE3 SING Y N 17 
TRX NE1 CE2 SING Y N 18 
TRX NE1 HE1 SING N N 19 
TRX CE2 CZ2 SING Y N 20 
TRX CE3 CZ3 DOUB Y N 21 
TRX CE3 HE3 SING N N 22 
TRX CZ2 CH2 DOUB Y N 23 
TRX CZ2 HZ2 SING N N 24 
TRX CZ3 CH2 SING Y N 25 
TRX CZ3 HZ3 SING N N 26 
TRX CH2 OH2 SING N N 27 
TRX OH2 HH2 SING N N 28 
TRX OXT HXT SING N N 29 
# 
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 
TRX SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1ccc(O)cc1nc2"                                                                                         
TRX InChI            InChI                1.02b "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/f/h15H" 
TRX InChIKey         InChI                1.02b NXANGIZFHQQBCC-GTNTULIADV                                                                                             
TRX SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(O)=O"                                                                                 
TRX SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2cc(O)ccc12)C(O)=O"                                                                                   
TRX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)[nH]cc2C[C@@H](C(=O)O)N"                                                                                 
TRX SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)[nH]cc2CC(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 
TRX "SYSTEMATIC NAME" ACDLabs              10.04 6-hydroxy-L-tryptophan                                   
TRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid" 
# 
