data_TQQ
# 
_chem_comp.id                                    TQQ 
_chem_comp.name                                  "(S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)PROPANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         "3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-10 
_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                        233.223 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     TQQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
TQQ N   N   N 0 1 N N N -1.644 1.965  1.857 0.386  3.324  -1.101 N   TQQ 1  
TQQ CA  CA  C 0 1 N N S -2.348 1.299  2.926 0.249  2.208  -0.199 CA  TQQ 2  
TQQ C   C   C 0 1 N N N -3.096 2.337  3.775 -0.648 2.561  0.978  C   TQQ 3  
TQQ O   O   O 0 1 N Y N -2.874 3.540  3.640 -0.682 3.680  1.480  O   TQQ 4  
TQQ CB  CB  C 0 1 N N N -1.361 0.414  3.702 1.637  1.721  0.283  CB  TQQ 5  
TQQ CG  CG  C 0 1 Y N N -0.223 1.093  4.401 1.589  0.539  1.165  CG  TQQ 6  
TQQ CD1 CD1 C 0 1 Y N N -0.285 1.526  5.686 1.485  0.559  2.541  CD1 TQQ 7  
TQQ CD2 CD2 C 0 1 Y N N 1.150  1.368  3.962 1.636  -0.817 0.786  CD2 TQQ 8  
TQQ NE1 NE1 N 0 1 Y N N 0.905  2.047  6.088 1.470  -0.740 2.991  NE1 TQQ 9  
TQQ CE2 CE2 C 0 1 Y N N 1.792  1.966  5.054 1.562  -1.593 1.923  CE2 TQQ 10 
TQQ CE3 CE3 C 0 1 N N N 1.890  1.176  2.789 1.740  -1.427 -0.492 CE3 TQQ 11 
TQQ CZ2 CZ2 C 0 1 N N N 3.102  2.353  5.041 1.580  -3.028 1.938  CZ2 TQQ 12 
TQQ CZ3 CZ3 C 0 1 N N N 3.207  1.589  2.791 1.769  -2.761 -0.640 CZ3 TQQ 13 
TQQ CH2 CH2 C 0 1 N N N 3.781  2.165  3.941 1.691  -3.652 0.555  CH2 TQQ 14 
TQQ O2  O2  O 0 1 N N N 3.615  2.898  6.191 1.517  -3.749 2.922  O2  TQQ 15 
TQQ N2  N2  N 0 1 N N N 5.158  2.595  4.033 1.713  -4.942 0.494  N2  TQQ 16 
TQQ OXT OXT O 0 1 N Y N ?      ?      ?     -1.418 1.543  1.432  OXT TQQ 17 
TQQ H   1HN H 0 1 N N N -1.295 2.843  2.184 -0.406 3.924  -1.259 H   TQQ 18 
TQQ H2  2HN H 0 1 N Y N -2.268 2.119  1.091 1.190  3.368  -1.704 H2  TQQ 19 
TQQ HA  HA  H 0 1 N N N -3.125 0.621  2.543 -0.262 1.420  -0.764 HA  TQQ 20 
TQQ HXT HXT H 0 1 N Y N ?      ?      ?     -2.000 1.771  2.187  HXT TQQ 21 
TQQ HB2 1HB H 0 1 N N N -0.888 -0.221 2.939 2.267  1.501  -0.603 HB2 TQQ 22 
TQQ HB3 2HB H 0 1 N N N -1.942 -0.111 4.474 2.158  2.571  0.772  HB3 TQQ 23 
TQQ HD1 HD1 H 0 1 N N N -1.165 1.465  6.308 1.422  1.378  3.244  HD1 TQQ 24 
TQQ HE1 HE1 H 0 1 N N N 1.098  2.427  6.993 1.401  -1.020 3.960  HE1 TQQ 25 
TQQ HE3 HE3 H 0 1 N N N 1.447  0.722  1.915 1.797  -0.797 -1.374 HE3 TQQ 26 
TQQ HZ3 HZ3 H 0 1 N N N 3.805  1.469  1.900 1.848  -3.219 -1.619 HZ3 TQQ 27 
TQQ HN2 HN2 H 0 1 N N N 5.346  2.969  4.941 1.647  -5.325 1.441  HN2 TQQ 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 
TQQ N   CA  SING N N 1  
TQQ N   H   SING N N 2  
TQQ N   H2  SING N N 3  
TQQ CA  C   SING N N 4  
TQQ CA  CB  SING N N 5  
TQQ CA  HA  SING N N 6  
TQQ C   O   DOUB N N 7  
TQQ C   OXT SING N N 8  
TQQ OXT HXT SING N N 9  
TQQ CB  CG  SING N N 10 
TQQ CB  HB2 SING N N 11 
TQQ CB  HB3 SING Y N 12 
TQQ CG  CD1 DOUB Y N 13 
TQQ CG  CD2 SING Y N 14 
TQQ CD1 NE1 SING N N 15 
TQQ CD1 HD1 SING Y N 16 
TQQ CD2 CE2 DOUB N N 17 
TQQ CD2 CE3 SING Y N 18 
TQQ NE1 CE2 SING N N 19 
TQQ NE1 HE1 SING N N 20 
TQQ CE2 CZ2 SING N N 21 
TQQ CE3 CZ3 DOUB N N 22 
TQQ CE3 HE3 SING N N 23 
TQQ CZ2 CH2 SING N N 24 
TQQ CZ2 O2  DOUB N N 25 
TQQ CZ3 CH2 SING N N 26 
TQQ CZ3 HZ3 SING N N 27 
TQQ CH2 N2  DOUB N N 28 
TQQ N2  HN2 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 
TQQ SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1C=CC(=[N@H])C(=O)c1nc2"                                                                                      
TQQ InChI            InChI                1.02b "InChI=1/C11H11N3O3/c12-7-2-1-6-5(3-8(13)11(16)17)4-14-9(6)10(7)15/h1-2,4,8,12,14H,3,13H2,(H,16,17)/b12-7-/t8-/m0/s1/f/h16H" 
TQQ InChIKey         InChI                1.02b OLHQENDZXBLIDH-NHHMNNMBDA                                                                                                    
TQQ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O"                                                                                  
TQQ SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O"                                                                                    
TQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C\1/C=Cc2c(c[nH]c2C1=O)C[C@@H](C(=O)O)N"                                                                              
TQQ SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C1C=Cc2c(c[nH]c2C1=O)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 
TQQ "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(6Z)-6-imino-7-oxo-6,7-dihydro-1H-indol-3-yl]-L-alanine" 
TQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-imino-7-oxo-1H-indol-3-yl)propanoic acid" 
# 
