data_LTR
# 
_chem_comp.id                                    LTR 
_chem_comp.name                                  L-TRYPTOPHAN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      TRP 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        204.225 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     LTR 
_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        1WAP 
_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 
LTR N   N   N 0 1 N N N -31.305 -18.373 30.457 1.278  1.121  2.059  N   LTR 1  
LTR CA  CA  C 0 1 N N S -31.177 -18.505 28.974 -0.008 0.417  1.970  CA  LTR 2  
LTR C   C   C 0 1 N N N -29.945 -17.725 28.505 -0.490 0.076  3.357  C   LTR 3  
LTR O   O   O 0 1 N N N -29.658 -16.589 28.974 0.308  -0.130 4.240  O   LTR 4  
LTR CB  CB  C 0 1 N N N -32.484 -18.002 28.340 0.168  -0.868 1.161  CB  LTR 5  
LTR CG  CG  C 0 1 Y N N -32.582 -18.203 26.857 0.650  -0.526 -0.225 CG  LTR 6  
LTR CD1 CD1 C 0 1 Y N N -32.254 -17.262 25.913 1.928  -0.418 -0.622 CD1 LTR 7  
LTR CD2 CD2 C 0 1 Y N N -32.988 -19.388 26.157 -0.186 -0.256 -1.396 CD2 LTR 8  
LTR NE1 NE1 N 0 1 Y N N -32.436 -17.805 24.643 1.978  -0.095 -1.951 NE1 LTR 9  
LTR CE2 CE2 C 0 1 Y N N -32.888 -19.099 24.770 0.701  0.014  -2.454 CE2 LTR 10 
LTR CE3 CE3 C 0 1 Y N N -33.393 -20.660 26.560 -1.564 -0.210 -1.615 CE3 LTR 11 
LTR CZ2 CZ2 C 0 1 Y N N -33.229 -20.039 23.793 0.190  0.314  -3.712 CZ2 LTR 12 
LTR CZ3 CZ3 C 0 1 Y N N -33.737 -21.605 25.606 -2.044 0.086  -2.859 CZ3 LTR 13 
LTR CH2 CH2 C 0 1 Y N N -33.648 -21.283 24.221 -1.173 0.348  -3.907 CH2 LTR 14 
LTR OXT OXT O 0 1 N Y N -29.270 -18.245 27.567 -1.806 0.001  3.610  OXT LTR 15 
LTR H   H   H 0 1 N N N -32.125 -18.892 30.769 1.611  1.237  1.113  H   LTR 16 
LTR HN2 HN2 H 0 1 N N N -31.324 -17.399 30.759 1.921  0.493  2.518  HN2 LTR 17 
LTR HA  HA  H 0 1 N N N -31.026 -19.564 28.660 -0.740 1.058  1.479  HA  LTR 18 
LTR HB1 1HB H 0 1 N N N -33.362 -18.460 28.850 0.900  -1.509 1.652  HB1 LTR 19 
LTR HB2 2HB H 0 1 N N N -32.649 -16.929 28.596 -0.786 -1.390 1.095  HB2 LTR 20 
LTR HD1 HD1 H 0 1 N N N -31.903 -16.240 26.137 2.789  -0.564 0.012  HD1 LTR 21 
LTR HE1 HE1 H 0 1 N N N -32.264 -17.328 23.757 2.791  0.036  -2.462 HE1 LTR 22 
LTR HE3 HE3 H 0 1 N N N -33.441 -20.918 27.631 -2.248 -0.413 -0.804 HE3 LTR 23 
LTR HZ2 HZ2 H 0 1 N N N -33.169 -19.806 22.716 0.860  0.521  -4.534 HZ2 LTR 24 
LTR HZ3 HZ3 H 0 1 N N N -34.076 -22.598 25.944 -3.110 0.116  -3.029 HZ3 LTR 25 
LTR HH2 HH2 H 0 1 N N N -33.913 -22.025 23.450 -1.567 0.582  -4.885 HH2 LTR 26 
LTR HXT HXT H 0 1 N Y N -28.505 -17.761 27.276 -2.115 -0.217 4.500  HXT LTR 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 
LTR N   CA  SING N N 1  
LTR N   H   SING N N 2  
LTR N   HN2 SING N N 3  
LTR CA  C   SING N N 4  
LTR CA  CB  SING N N 5  
LTR CA  HA  SING N N 6  
LTR C   O   DOUB N N 7  
LTR C   OXT SING N N 8  
LTR CB  CG  SING N N 9  
LTR CB  HB1 SING N N 10 
LTR CB  HB2 SING N N 11 
LTR CG  CD1 DOUB Y N 12 
LTR CG  CD2 SING Y N 13 
LTR CD1 NE1 SING Y N 14 
LTR CD1 HD1 SING N N 15 
LTR CD2 CE2 DOUB Y N 16 
LTR CD2 CE3 SING Y N 17 
LTR NE1 CE2 SING Y N 18 
LTR NE1 HE1 SING N N 19 
LTR CE2 CZ2 SING Y N 20 
LTR CE3 CZ3 DOUB Y N 21 
LTR CE3 HE3 SING N N 22 
LTR CZ2 CH2 DOUB Y N 23 
LTR CZ2 HZ2 SING N N 24 
LTR CZ3 CH2 SING Y N 25 
LTR CZ3 HZ3 SING N N 26 
LTR CH2 HH2 SING N N 27 
LTR OXT HXT 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 
LTR SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1ccccc1nc2"                                                                                    
LTR InChI            InChI                1.02b "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H" 
LTR InChIKey         InChI                1.02b QIVBCDIJIAJPQS-FKOBDKTLDJ                                                                                     
LTR SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O"                                                                            
LTR SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2ccccc12)C(O)=O"                                                                              
LTR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N"                                                                        
LTR SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)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 
LTR "SYSTEMATIC NAME" ACDLabs              10.04 L-tryptophan                                   
LTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" 
# 
