data_TSH
# 
_chem_comp.id                                    TSH 
_chem_comp.name                                  2-(1H-INDOL-3-YL)ETHANIMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-09 
_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                        158.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TSH 
_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        2AH0 
_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 
TSH N   N   N 0 1 N N N 2.465  3.785  5.258  4.026  0.502  0.650  N   TSH 1  
TSH CA  CA  C 0 1 N N N 1.424  3.707  6.043  2.811  0.814  0.396  CA  TSH 2  
TSH CB  CB  C 0 1 N N N 1.511  3.255  7.509  2.137  0.270  -0.837 CB  TSH 3  
TSH CG  CG  C 0 1 Y N N 0.108  3.062  8.059  0.865  -0.436 -0.444 CG  TSH 4  
TSH CD2 CD2 C 0 1 Y N N -0.360 2.023  8.854  -0.445 0.183  -0.229 CD2 TSH 5  
TSH CE3 CE3 C 0 1 Y N N 0.308  0.924  9.380  -0.927 1.490  -0.317 CE3 TSH 6  
TSH CZ3 CZ3 C 0 1 Y N N -0.415 0.016  10.156 -2.243 1.748  -0.053 CZ3 TSH 7  
TSH CH2 CH2 C 0 1 Y N N -1.779 0.221  10.411 -3.107 0.719  0.295  CH2 TSH 8  
TSH CZ2 CZ2 C 0 1 Y N N -2.425 1.344  9.903  -2.654 -0.580 0.381  CZ2 TSH 9  
TSH CE2 CE2 C 0 1 Y N N -1.716 2.240  9.111  -1.318 -0.865 0.117  CE2 TSH 10 
TSH NE1 NE1 N 0 1 Y N N -2.067 3.388  8.493  -0.578 -2.026 0.119  NE1 TSH 11 
TSH CD1 CD1 C 0 1 Y N N -0.987 3.900  7.849  0.719  -1.751 -0.218 CD1 TSH 12 
TSH HN  HN  H 0 1 N N N 3.279  3.509  5.769  4.460  0.852  1.444  HN  TSH 13 
TSH HA  HA  H 0 1 N N N 0.457  3.973  5.643  2.270  1.466  1.065  HA  TSH 14 
TSH HB1 1HB H 0 1 N N N 2.036  4.020  8.100  1.902  1.091  -1.514 HB1 TSH 15 
TSH HB2 2HB H 0 1 N N N 2.063  2.306  7.569  2.803  -0.433 -1.336 HB2 TSH 16 
TSH HE3 HE3 H 0 1 N N N 1.361  0.776  9.193  -0.261 2.296  -0.588 HE3 TSH 17 
TSH HZ3 HZ3 H 0 1 N N N 0.081  -0.853 10.564 -2.614 2.760  -0.117 HZ3 TSH 18 
TSH HH2 HH2 H 0 1 N N N -2.330 -0.495 11.003 -4.144 0.938  0.499  HH2 TSH 19 
TSH HZ2 HZ2 H 0 1 N N N -3.468 1.518  10.122 -3.334 -1.374 0.652  HZ2 TSH 20 
TSH HE1 HE1 H 0 1 N N N -2.979 3.797  8.507  -0.925 -2.907 0.327  HE1 TSH 21 
TSH HD1 HD1 H 0 1 N N N -0.977 4.810  7.267  1.509  -2.484 -0.291 HD1 TSH 22 
# 
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 
TSH N   CA  DOUB N Z 1  
TSH N   HN  SING N N 2  
TSH CA  CB  SING N N 3  
TSH CA  HA  SING N N 4  
TSH CB  CG  SING N N 5  
TSH CB  HB1 SING N N 6  
TSH CB  HB2 SING N N 7  
TSH CG  CD2 SING Y N 8  
TSH CG  CD1 DOUB Y N 9  
TSH CD2 CE3 DOUB Y N 10 
TSH CD2 CE2 SING Y N 11 
TSH CE3 CZ3 SING Y N 12 
TSH CE3 HE3 SING N N 13 
TSH CZ3 CH2 DOUB Y N 14 
TSH CZ3 HZ3 SING N N 15 
TSH CH2 CZ2 SING Y N 16 
TSH CH2 HH2 SING N N 17 
TSH CZ2 CE2 DOUB Y N 18 
TSH CZ2 HZ2 SING N N 19 
TSH CE2 NE1 SING Y N 20 
TSH NE1 CD1 SING Y N 21 
TSH NE1 HE1 SING N N 22 
TSH CD1 HD1 SING N N 23 
# 
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 
TSH SMILES           ACDLabs              10.04 [N@H]=CCc2c1ccccc1nc2                                                        
TSH InChI            InChI                1.02b InChI=1/C10H10N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,6-7,11-12H,5H2/b11-6- 
TSH InChIKey         InChI                1.02b DCXUMIPCJIGNQW-WDZFZDKYBY                                                    
TSH SMILES_CANONICAL CACTVS               3.341 N=CCc1c[nH]c2ccccc12                                                         
TSH SMILES           CACTVS               3.341 N=CCc1c[nH]c2ccccc12                                                         
TSH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C\Cc1c[nH]c2c1cccc2                                                    
TSH SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=CCc1c[nH]c2c1cccc2                                                      
# 
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 
TSH "SYSTEMATIC NAME" ACDLabs              10.04 (1Z)-2-(1H-indol-3-yl)ethanimine 
TSH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(1H-indol-3-yl)ethanimine      
# 
