data_DTE
# 
_chem_comp.id                                    DTE 
_chem_comp.name                                  7-CL-D-TRYPTOPHAN 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        238.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2V7M 
_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 
DTE N    N    N  0 1 N N N 8.456  -9.716  29.238 8.456  -9.716  29.238 N    DTE 1  
DTE CA   CA   C  0 1 N N R 9.543  -8.907  28.659 9.543  -8.907  28.659 CA   DTE 2  
DTE C    C    C  0 1 N N N 9.148  -7.431  28.588 9.148  -7.431  28.588 C    DTE 3  
DTE OXT  OXT  O  0 1 N N N 9.914  -6.597  28.097 9.914  -6.597  28.097 OXT  DTE 4  
DTE CB   CB   C  0 1 N N N 10.861 -9.074  29.439 10.861 -9.074  29.439 CB   DTE 5  
DTE CG   CG   C  0 1 Y N N 10.806 -8.640  30.913 10.806 -8.640  30.913 CG   DTE 6  
DTE CD2  CD2  C  0 1 Y N N 11.364 -7.498  31.467 11.364 -7.498  31.467 CD2  DTE 7  
DTE CD1  CD1  C  0 1 Y N N 10.232 -9.317  31.904 10.232 -9.317  31.904 CD1  DTE 8  
DTE NE1  NE1  N  0 1 Y N N 10.387 -8.668  33.058 10.387 -8.668  33.058 NE1  DTE 9  
DTE CE2  CE2  C  0 1 Y N N 11.070 -7.552  32.825 11.070 -7.552  32.825 CE2  DTE 10 
DTE CZ2  CZ2  C  0 1 Y N N 11.491 -6.537  33.675 11.491 -6.537  33.675 CZ2  DTE 11 
DTE CH2  CH2  C  0 1 Y N N 12.215 -5.454  33.167 12.215 -5.454  33.167 CH2  DTE 12 
DTE CZ3  CZ3  C  0 1 Y N N 12.512 -5.400  31.802 12.512 -5.400  31.802 CZ3  DTE 13 
DTE CE3  CE3  C  0 1 Y N N 12.090 -6.423  30.947 12.090 -6.423  30.947 CE3  DTE 14 
DTE O    O    O  0 1 N N N 8.058  -7.068  29.008 8.058  -7.068  29.008 O    DTE 15 
DTE CL   CL   CL 0 0 N N N 11.093 -6.669  35.355 11.093 -6.669  35.355 CL   DTE 16 
DTE HN1  1HN  H  0 1 N N N 8.653  -9.899  30.201 8.653  -9.899  30.201 HN1  DTE 17 
DTE HN2  2HN  H  0 1 N N N 7.593  -9.216  29.164 7.593  -9.216  29.164 HN2  DTE 18 
DTE HA   HA   H  0 1 N N N 9.711  -9.276  27.636 9.711  -9.276  27.636 HA   DTE 19 
DTE HBC1 1HBC H  0 0 N N N 11.129 -10.140 29.415 11.129 -10.141 29.415 HBC1 DTE 20 
DTE HBC2 2HBC H  0 0 N N N 11.595 -8.417  28.950 11.595 -8.417  28.950 HBC2 DTE 21 
DTE HXT  HXT  H  0 1 N N N 9.508  -5.739  28.124 9.508  -5.739  28.124 HXT  DTE 22 
DTE HD1  HD1  H  0 1 N N N 9.714  -10.258 31.790 9.714  -10.258 31.790 HD1  DTE 23 
DTE HE3  HE3  H  0 1 N N N 12.323 -6.383  29.893 12.323 -6.383  29.893 HE3  DTE 24 
DTE HE1  HE1  H  0 1 N N N 10.047 -8.970  33.949 10.047 -8.970  33.949 HE1  DTE 25 
DTE HH2  HH2  H  0 1 N N N 12.543 -4.663  33.826 12.543 -4.663  33.826 HH2  DTE 26 
DTE HZ3  HZ3  H  0 1 N N N 13.070 -4.564  31.406 13.070 -4.564  31.406 HZ3  DTE 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 
DTE N   CA   SING N N 1  
DTE CA  C    SING N N 2  
DTE CA  CB   SING N N 3  
DTE C   OXT  SING N N 4  
DTE C   O    DOUB N N 5  
DTE CB  CG   SING N N 6  
DTE CG  CD2  SING N N 7  
DTE CG  CD1  DOUB N N 8  
DTE CD2 CE2  SING N N 9  
DTE CD2 CE3  DOUB N N 10 
DTE CD1 NE1  SING N N 11 
DTE NE1 CE2  SING N N 12 
DTE CE2 CZ2  DOUB Y N 13 
DTE CZ2 CH2  SING Y N 14 
DTE CZ2 CL   SING Y N 15 
DTE CH2 CZ3  DOUB Y N 16 
DTE CZ3 CE3  SING Y N 17 
DTE N   HN1  SING N N 18 
DTE N   HN2  SING Y N 19 
DTE CA  HA   SING N N 20 
DTE CB  HBC1 SING Y N 21 
DTE CB  HBC2 SING Y N 22 
DTE OXT HXT  SING N N 23 
DTE CD1 HD1  SING Y N 24 
DTE CE3 HE3  SING N N 25 
DTE NE1 HE1  SING Y N 26 
DTE CH2 HH2  SING N N 27 
DTE CZ3 HZ3  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 
DTE SMILES           ACDLabs              10.04 O=C(O)C(N)Cc2c1cccc(Cl)c1nc2                                                                                    
DTE InChI            InChI                1.02b InChI=1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m1/s1/f/h15H 
DTE InChIKey         InChI                1.02b DMQFGLHRDFQKNR-FWAJJZRJDJ                                                                                       
DTE SMILES_CANONICAL CACTVS               3.341 N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O                                                                             
DTE SMILES           CACTVS               3.341 N[CH](Cc1c[nH]c2c(Cl)cccc12)C(O)=O                                                                              
DTE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(c[nH]c2c(c1)Cl)C[C@H](C(=O)O)N                                                                           
DTE SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(c[nH]c2c(c1)Cl)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 
DTE "SYSTEMATIC NAME" ACDLabs              10.04 7-chloro-D-tryptophan                                   
DTE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid" 
# 
