data_1TQ
# 
_chem_comp.id                                    1TQ 
_chem_comp.name                                  "6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H13 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-22 
_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                        263.249 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     1TQ 
_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        ? 
_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 
1TQ N   N    N 0 1 N N N 3.049 -6.543 47.189 -4.379 2.520  5.380  N   1TQ 1  
1TQ CA  CA   C 0 1 N N S 3.895 -5.913 48.168 -3.676 1.440  6.026  CA  1TQ 2  
1TQ C   C    C 0 1 N N N 2.955 -5.369 49.250 -4.070 1.327  7.491  C   1TQ 3  
1TQ O   O    O 0 1 N N N 1.733 -5.270 49.014 -4.342 2.300  8.187  O   1TQ 4  
1TQ CB  CB   C 0 1 N N N 4.845 -4.858 47.559 -2.146 1.616  5.874  CB  1TQ 5  
1TQ CG  CG   C 0 1 Y N N 4.238 -3.731 46.789 -1.378 0.362  6.017  CG  1TQ 6  
1TQ CD1 CD1  C 0 1 Y N N 3.946 -2.533 47.306 -1.049 -0.500 4.997  CD1 1TQ 7  
1TQ CD2 CD2  C 0 1 Y N N 3.909 -3.636 45.374 -0.847 -0.172 7.224  CD2 1TQ 8  
1TQ NE1 NE1  N 0 1 Y N N 3.470 -1.688 46.356 -0.338 -1.539 5.536  NE1 1TQ 9  
1TQ CE2 CE2  C 0 1 Y N N 3.421 -2.342 45.163 -0.199 -1.365 6.894  CE2 1TQ 10 
1TQ CE3 CE3  C 0 1 Y N N 3.985 -4.499 44.279 -0.855 0.246  8.570  CE3 1TQ 11 
1TQ CZ2 CZ2  C 0 1 Y N N 3.005 -1.892 43.944 0.444  -2.164 7.847  CZ2 1TQ 12 
1TQ CZ3 CZ3  C 0 1 Y N N 3.587 -4.038 43.035 -0.216 -0.544 9.533  CZ3 1TQ 13 
1TQ CH2 CH2  C 0 1 Y N N 3.094 -2.744 42.884 0.423  -1.729 9.175  CH2 1TQ 14 
1TQ OXT OXT  O 0 1 N Y N 3.511 -5.095 50.421 -4.109 0.061  7.974  OXT 1TQ 15 
1TQ O2  O2   O 0 1 N N N 2.409 -0.587 43.857 1.069  -3.326 7.493  O2  1TQ 16 
1TQ CH3 CH3  C 0 1 N N N 2.830 -2.851 40.233 1.127  -2.211 11.530 CH3 1TQ 17 
1TQ N2  N2   N 0 1 N N N 2.625 -2.190 41.502 1.048  -2.487 10.170 N2  1TQ 18 
1TQ O1  O1   O 0 1 N N N 2.861 -4.065 40.170 0.679  -1.265 12.163 O1  1TQ 19 
1TQ H   1HN  H 0 1 N N N 2.140 -6.689 47.578 -4.881 3.183  5.946  H   1TQ 20 
1TQ H2  2HN  H 0 1 N Y N 2.976 -5.955 46.384 -4.527 2.480  4.386  H2  1TQ 21 
1TQ HA  HA   H 0 1 N N N 4.599 -6.633 48.611 -4.010 0.520  5.534  HA  1TQ 22 
1TQ HB2 1HB  H 0 1 N N N 5.510 -5.393 46.866 -1.933 2.073  4.886  HB2 1TQ 23 
1TQ HB3 2HB  H 0 1 N N N 5.325 -4.379 48.425 -1.804 2.384  6.599  HB3 1TQ 24 
1TQ HD1 HD1  H 0 1 N N N 4.073 -2.271 48.346 -1.255 -0.469 3.936  HD1 1TQ 25 
1TQ HE1 HNE1 H 0 1 N N N 3.199 -0.738 46.508 0.032  -2.320 5.013  HE1 1TQ 26 
1TQ HE3 HE3  H 0 1 N N N 4.348 -5.509 44.400 -1.348 1.167  8.865  HE3 1TQ 27 
1TQ HZ3 HZ3  H 0 1 N N N 3.660 -4.687 42.175 -0.226 -0.215 10.571 HZ3 1TQ 28 
1TQ HXT HOXT H 0 1 N Y N 2.840 -4.818 51.034 -4.369 -0.012 8.916  HXT 1TQ 29 
1TQ HO2 HO2  H 0 1 N N N 2.278 -0.240 44.731 0.438  -3.926 7.070  HO2 1TQ 30 
1TQ HH3 HH3  H 0 1 N N N 2.956 -2.263 39.336 1.690  -3.008 12.044 HH3 1TQ 31 
1TQ HN2 HN2  H 0 1 N N N 2.147 -1.312 41.494 1.507  -3.352 9.871  HN2 1TQ 32 
# 
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 
1TQ N   CA  SING N N 1  
1TQ N   H   SING N N 2  
1TQ N   H2  SING N N 3  
1TQ CA  CB  SING N N 4  
1TQ CA  C   SING N N 5  
1TQ CA  HA  SING N N 6  
1TQ C   O   DOUB N N 7  
1TQ C   OXT SING N N 8  
1TQ CB  CG  SING N N 9  
1TQ CB  HB2 SING N N 10 
1TQ CB  HB3 SING N N 11 
1TQ CG  CD2 SING Y N 12 
1TQ CG  CD1 DOUB Y N 13 
1TQ CD1 NE1 SING Y N 14 
1TQ CD1 HD1 SING N N 15 
1TQ CD2 CE3 DOUB Y N 16 
1TQ CD2 CE2 SING Y N 17 
1TQ NE1 CE2 SING Y N 18 
1TQ NE1 HE1 SING N N 19 
1TQ CE2 CZ2 DOUB Y N 20 
1TQ CE3 CZ3 SING Y N 21 
1TQ CE3 HE3 SING N N 22 
1TQ CZ2 CH2 SING Y N 23 
1TQ CZ2 O2  SING N N 24 
1TQ CZ3 CH2 DOUB Y N 25 
1TQ CZ3 HZ3 SING N N 26 
1TQ CH2 N2  SING N N 27 
1TQ OXT HXT SING N N 28 
1TQ O2  HO2 SING N N 29 
1TQ CH3 O1  DOUB N N 30 
1TQ CH3 N2  SING N N 31 
1TQ CH3 HH3 SING N N 32 
1TQ N2  HN2 SING N N 33 
# 
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 
1TQ SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=O"                                                                                                        
1TQ InChI            InChI                1.02b "InChI=1/C12H13N3O4/c13-8(12(18)19)3-6-4-14-10-7(6)1-2-9(11(10)17)15-5-16/h1-2,4-5,8,14,17H,3,13H2,(H,15,16)(H,18,19)/t8-/m0/s1/f/h15,18H" 
1TQ InChIKey         InChI                1.02b KQHVKFIVZSZCEC-HCMMSYOKDB                                                                                                                  
1TQ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)=O"                                                                                                
1TQ SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)=O"                                                                                                  
1TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)NC=O"                                                                                              
1TQ SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NC=O"                                                                                                   
# 
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 
1TQ "SYSTEMATIC NAME" ACDLabs              10.04 "6-(formylamino)-7-hydroxy-L-tryptophan"                             
1TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-formamido-7-hydroxy-1H-indol-3-yl)propanoic acid" 
# 
