data_ITR
# 
_chem_comp.id                                    ITR 
_chem_comp.name                                  IMINO-TRYPTOPHAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        202.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITR 
_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        1DDO 
_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 
ITR N   N   N 0 1 N N N 147.113 70.528 39.506 -0.182 -1.375 1.544  N   ITR 1  
ITR CA  CA  C 0 1 N N N 148.004 69.557 39.419 -0.093 -0.192 2.025  CA  ITR 2  
ITR CB  CB  C 0 1 N N N 147.805 68.318 40.236 -0.400 1.000  1.156  CB  ITR 3  
ITR CG  CG  C 0 1 Y N N 148.231 68.619 41.629 -0.783 0.530  -0.223 CG  ITR 4  
ITR CD1 CD1 C 0 1 Y N N 149.331 68.148 42.299 -2.021 0.236  -0.651 CD1 ITR 5  
ITR NE1 NE1 N 0 1 Y N N 149.368 68.687 43.559 -1.980 -0.155 -1.962 NE1 ITR 6  
ITR CE2 CE2 C 0 1 Y N N 148.284 69.509 43.723 -0.682 -0.122 -2.420 CE2 ITR 7  
ITR CZ2 CZ2 C 0 1 Y N N 147.881 70.261 44.826 -0.092 -0.414 -3.645 CZ2 ITR 8  
ITR CH2 CH2 C 0 1 Y N N 146.735 71.010 44.716 1.270  -0.279 -3.797 CH2 ITR 9  
ITR CZ3 CZ3 C 0 1 Y N N 146.011 71.040 43.525 2.062  0.146  -2.739 CZ3 ITR 10 
ITR CE3 CE3 C 0 1 Y N N 146.430 70.309 42.403 1.502  0.438  -1.527 CE3 ITR 11 
ITR CD2 CD2 C 0 1 Y N N 147.576 69.519 42.514 0.123  0.314  -1.353 CD2 ITR 12 
ITR C   C   C 0 1 N N N 149.311 69.758 38.712 0.310  0.005  3.438  C   ITR 13 
ITR O   O   O 0 1 N N N 149.603 70.928 38.380 0.394  1.126  3.894  O   ITR 14 
ITR OXT OXT O 0 1 N N N 150.027 68.753 38.535 0.585  -1.060 4.215  OXT ITR 15 
ITR HN  HN  H 0 1 N N N 147.418 71.498 39.438 -0.446 -1.504 0.620  HN  ITR 16 
ITR HB1 1HB H 0 1 N N N 146.763 67.923 40.177 -1.226 1.563  1.591  HB1 ITR 17 
ITR HB2 2HB H 0 1 N N N 148.323 67.429 39.807 0.480  1.638  1.091  HB2 ITR 18 
ITR HD1 HD1 H 0 1 N N N 150.072 67.443 41.887 -2.916 0.299  -0.050 HD1 ITR 19 
ITR HE1 HE1 H 0 1 N N N 150.085 68.505 44.260 -2.751 -0.418 -2.489 HE1 ITR 20 
ITR HZ2 HZ2 H 0 1 N N N 148.457 70.263 45.766 -0.699 -0.747 -4.474 HZ2 ITR 21 
ITR HH2 HH2 H 0 1 N N N 146.394 71.590 45.589 1.727  -0.506 -4.749 HH2 ITR 22 
ITR HZ3 HZ3 H 0 1 N N N 145.094 71.650 43.469 3.128  0.247  -2.875 HZ3 ITR 23 
ITR HE3 HE3 H 0 1 N N N 145.870 70.354 41.453 2.124  0.769  -0.708 HE3 ITR 24 
ITR HXT HXT H 0 1 N N N 150.855 68.880 38.087 0.849  -0.931 5.136  HXT ITR 25 
# 
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 
ITR N   CA  DOUB N N 1  
ITR N   HN  SING N N 2  
ITR CA  CB  SING N N 3  
ITR CA  C   SING N N 4  
ITR CB  CG  SING N N 5  
ITR CB  HB1 SING N N 6  
ITR CB  HB2 SING N N 7  
ITR CG  CD1 DOUB Y N 8  
ITR CG  CD2 SING Y N 9  
ITR CD1 NE1 SING Y N 10 
ITR CD1 HD1 SING N N 11 
ITR NE1 CE2 SING Y N 12 
ITR NE1 HE1 SING N N 13 
ITR CE2 CZ2 DOUB Y N 14 
ITR CE2 CD2 SING Y N 15 
ITR CZ2 CH2 SING Y N 16 
ITR CZ2 HZ2 SING N N 17 
ITR CH2 CZ3 DOUB Y N 18 
ITR CH2 HH2 SING N N 19 
ITR CZ3 CE3 SING Y N 20 
ITR CZ3 HZ3 SING N N 21 
ITR CE3 CD2 DOUB Y N 22 
ITR CE3 HE3 SING N N 23 
ITR C   O   DOUB N N 24 
ITR C   OXT SING N N 25 
ITR OXT HXT SING N N 26 
# 
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 
ITR SMILES           ACDLabs              10.04 O=C(O)C(=[N@H])Cc2c1ccccc1nc2                                                                          
ITR InChI            InChI                1.02b InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-/f/h14H 
ITR InChIKey         InChI                1.02b LKYWXXAVLLVJAS-TZRZUTKKDD                                                                              
ITR SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=N)Cc1c[nH]c2ccccc12                                                                           
ITR SMILES           CACTVS               3.341 OC(=O)C(=N)Cc1c[nH]c2ccccc12                                                                           
ITR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)O                                                                       
ITR SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)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 
ITR "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z)-2-imino-3-(1H-indol-3-yl)propanoic acid" 
ITR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-imino-3-(1H-indol-3-yl)propanoic acid"      
# 
