data_6CW
# 
_chem_comp.id                                    6CW 
_chem_comp.name                                  6-CHLORO-L-TRYPTOPHAN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H11 Cl 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                     2005-09-22 
_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                        238.670 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     6CW 
_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 
6CW N   N   N  0 1 N N N -7.564 3.312 10.527 -1.968 4.066  5.984  N   6CW 1  
6CW CA  CA  C  0 1 N N S -6.421 3.824 11.232 -1.273 2.863  5.600  CA  6CW 2  
6CW CB  CB  C  0 1 N N N -5.274 3.683 10.322 -2.146 1.616  5.874  CB  6CW 3  
6CW CG  CG  C  0 1 Y N N -3.974 4.247 10.724 -1.379 0.362  6.018  CG  6CW 4  
6CW CD2 CD2 C  0 1 Y N N -2.990 3.738 11.653 -0.848 -0.172 7.225  CD2 6CW 5  
6CW CE3 CE3 C  0 1 Y N N -2.916 2.634 12.511 -0.856 0.247  8.571  CE3 6CW 6  
6CW CE2 CE2 C  0 1 Y N N -1.886 4.606 11.607 -0.200 -1.364 6.896  CE2 6CW 7  
6CW NE1 NE1 N  0 1 Y N N -2.179 5.613 10.719 -0.338 -1.539 5.537  NE1 6CW 8  
6CW CD1 CD1 C  0 1 Y N N -3.384 5.408 10.233 -1.049 -0.500 4.998  CD1 6CW 9  
6CW CZ2 CZ2 C  0 1 Y N N -0.696 4.398 12.337 0.443  -2.163 7.849  CZ2 6CW 10 
6CW CH2 CH2 C  0 1 Y N N -0.715 3.298 13.176 0.422  -1.728 9.177  CH2 6CW 11 
6CW CLL CLL CL 0 0 N N N 0.699  2.908 14.009 1.197  -2.676 10.389 CLL 6CW 12 
6CW CZ3 CZ3 C  0 1 Y N N -1.778 2.418 13.211 -0.217 -0.542 9.535  CZ3 6CW 13 
6CW C   C   C  0 1 N N N -6.619 5.307 11.436 -0.843 2.920  4.141  C   6CW 14 
6CW O   O   O  0 1 N N N -6.639 6.041 10.456 -1.507 3.474  3.271  O   6CW 15 
6CW OXT OXT O  0 1 N Y N ?      ?     ?      0.340  2.317  3.872  OXT 6CW 16 
6CW H   1HN H  0 1 N N N -7.829 3.956 9.810  -2.265 4.708  5.269  H   6CW 17 
6CW H2  2HN H  0 1 N Y N -8.324 3.193 11.166 -1.965 4.343  6.951  H2  6CW 18 
6CW HA  HA  H  0 1 N N N -6.277 3.303 12.190 -0.357 2.834  6.201  HA  6CW 19 
6CW HB2 1HB H  0 1 N N N -5.559 4.266 9.434  -2.747 1.793  6.789  HB2 6CW 20 
6CW HB3 2HB H  0 1 N N N -5.116 2.603 10.185 -2.908 1.533  5.071  HB3 6CW 21 
6CW HE3 HE3 H  0 1 N N N -3.756 1.963 12.613 -1.349 1.168  8.866  HE3 6CW 22 
6CW HE1 HE1 H  0 1 N N N -1.576 6.375 10.482 0.029  -2.321 5.014  HE1 6CW 23 
6CW HD1 HD1 H  0 1 N N N -3.864 6.070 9.528  -1.257 -0.469 3.937  HD1 6CW 24 
6CW HZ2 HZ2 H  0 1 N N N 0.163  5.047 12.248 0.938  -3.084 7.558  HZ2 6CW 25 
6CW HZ3 HZ3 H  0 1 N N N -1.699 1.528 13.817 -0.228 -0.211 10.571 HZ3 6CW 26 
6CW HXT HXT H  0 1 N Y N -0.125 0.933 0.128  0.619  2.358  2.934  HXT 6CW 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 
6CW N   CA  SING N N 1  
6CW N   H   SING N N 2  
6CW N   H2  SING N N 3  
6CW CA  CB  SING N N 4  
6CW CA  C   SING N N 5  
6CW CA  HA  SING N N 6  
6CW CB  CG  SING N N 7  
6CW CB  HB2 SING N N 8  
6CW CB  HB3 SING N N 9  
6CW CG  CD2 SING Y N 10 
6CW CG  CD1 DOUB Y N 11 
6CW CD2 CE3 DOUB Y N 12 
6CW CD2 CE2 SING Y N 13 
6CW CE3 CZ3 SING Y N 14 
6CW CE3 HE3 SING N N 15 
6CW CE2 NE1 SING Y N 16 
6CW CE2 CZ2 DOUB Y N 17 
6CW NE1 CD1 SING Y N 18 
6CW NE1 HE1 SING N N 19 
6CW CD1 HD1 SING N N 20 
6CW CZ2 CH2 SING Y N 21 
6CW CZ2 HZ2 SING N N 22 
6CW CH2 CLL SING N N 23 
6CW CH2 CZ3 DOUB Y N 24 
6CW CZ3 HZ3 SING N N 25 
6CW C   O   DOUB N N 26 
6CW C   OXT SING N N 27 
6CW 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 
6CW SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1ccc(Cl)cc1nc2"                                                                                      
6CW InChI            InChI                1.02b "InChI=1/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1/f/h15H" 
6CW InChIKey         InChI                1.02b FICLVQOYKYBXFN-GTNTULIADF                                                                                           
6CW SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O"                                                                              
6CW SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O"                                                                                
6CW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)O)N"                                                                              
6CW SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)[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 
6CW "SYSTEMATIC NAME" ACDLabs              10.04 6-chloro-L-tryptophan                                   
6CW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid" 
# 
