data_TSR
# 
_chem_comp.id                                    TSR 
_chem_comp.name                                  2-(1H-INDOL-3-YL)ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O" 
_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                        174.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TSR 
_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 
TSR O1  O1  O 0 1 N N N 2.992 -4.080 40.169 2.180  0.279  1.311  O1  TSR 1  
TSR CA  CA  C 0 1 N N N 3.071 -2.871 40.214 2.666  0.326  0.201  CA  TSR 2  
TSR N   N   N 0 1 N N N 3.037 -2.225 41.396 3.903  0.832  0.028  N   TSR 3  
TSR CB  CB  C 0 1 N N N 3.257 -2.081 38.896 1.886  -0.180 -0.985 CB  TSR 4  
TSR CG  CG  C 0 1 Y N N 4.674 -2.068 38.405 0.544  -0.688 -0.524 CG  TSR 5  
TSR CD1 CD1 C 0 1 Y N N 5.637 -1.300 38.985 0.231  -1.959 -0.226 CD1 TSR 6  
TSR NE1 NE1 N 0 1 Y N N 6.831 -1.552 38.374 -1.080 -2.040 0.156  NE1 TSR 7  
TSR CE2 CE2 C 0 1 Y N N 6.642 -2.443 37.359 -1.658 -0.790 0.112  CE2 TSR 8  
TSR CD2 CD2 C 0 1 Y N N 5.283 -2.795 37.378 -0.664 0.112  -0.310 CD2 TSR 9  
TSR CZ2 CZ2 C 0 1 Y N N 7.520 -3.027 36.448 -2.934 -0.315 0.394  CZ2 TSR 10 
TSR CH2 CH2 C 0 1 Y N N 7.043 -3.961 35.532 -3.212 1.027  0.251  CH2 TSR 11 
TSR CZ3 CZ3 C 0 1 Y N N 5.651 -4.244 35.531 -2.230 1.912  -0.172 CZ3 TSR 12 
TSR CE3 CE3 C 0 1 Y N N 4.749 -3.678 36.444 -0.969 1.466  -0.454 CE3 TSR 13 
TSR HN1 1HN H 0 1 N N N 2.948 -2.685 42.280 4.405  1.157  0.791  HN1 TSR 14 
TSR HN2 2HN H 0 1 N N N 3.111 -1.233 41.289 4.293  0.866  -0.860 HN2 TSR 15 
TSR HB1 1HB H 0 1 N N N 2.971 -1.038 39.097 1.742  0.632  -1.698 HB1 TSR 16 
TSR HB2 2HB H 0 1 N N N 2.630 -2.550 38.123 2.437  -0.990 -1.463 HB2 TSR 17 
TSR HD1 HD1 H 0 1 N N N 5.481 -0.605 39.797 0.914  -2.795 -0.280 HD1 TSR 18 
TSR HE1 HE1 H 0 1 N N N 7.708 -1.146 38.631 -1.535 -2.855 0.419  HE1 TSR 19 
TSR HZ2 HZ2 H 0 1 N N N 8.566 -2.756 36.452 -3.705 -0.996 0.723  HZ2 TSR 20 
TSR HH2 HH2 H 0 1 N N N 7.711 -4.456 34.843 -4.204 1.394  0.470  HH2 TSR 21 
TSR HZ3 HZ3 H 0 1 N N N 5.268 -4.930 34.790 -2.464 2.960  -0.278 HZ3 TSR 22 
TSR HE3 HE3 H 0 1 N N N 3.696 -3.915 36.423 -0.210 2.161  -0.783 HE3 TSR 23 
# 
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 
TSR O1  CA  DOUB N N 1  
TSR CA  N   SING N N 2  
TSR CA  CB  SING N N 3  
TSR N   HN1 SING N N 4  
TSR N   HN2 SING N N 5  
TSR CB  CG  SING N N 6  
TSR CB  HB1 SING N N 7  
TSR CB  HB2 SING N N 8  
TSR CG  CD1 DOUB Y N 9  
TSR CG  CD2 SING Y N 10 
TSR CD1 NE1 SING Y N 11 
TSR CD1 HD1 SING N N 12 
TSR NE1 CE2 SING Y N 13 
TSR NE1 HE1 SING N N 14 
TSR CE2 CD2 SING Y N 15 
TSR CE2 CZ2 DOUB Y N 16 
TSR CD2 CE3 DOUB Y N 17 
TSR CZ2 CH2 SING Y N 18 
TSR CZ2 HZ2 SING N N 19 
TSR CH2 CZ3 DOUB Y N 20 
TSR CH2 HH2 SING N N 21 
TSR CZ3 CE3 SING Y N 22 
TSR CZ3 HZ3 SING N N 23 
TSR CE3 HE3 SING N N 24 
# 
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 
TSR SMILES           ACDLabs              10.04 O=C(N)Cc2c1ccccc1nc2                                                                   
TSR InChI            InChI                1.02b InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)/f/h11H2 
TSR InChIKey         InChI                1.02b ZOAMBXDOGPRZLP-QMLCPYSLCD                                                              
TSR SMILES_CANONICAL CACTVS               3.341 NC(=O)Cc1c[nH]c2ccccc12                                                                
TSR SMILES           CACTVS               3.341 NC(=O)Cc1c[nH]c2ccccc12                                                                
TSR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=O)N                                                            
TSR SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=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 
TSR "SYSTEMATIC NAME" ACDLabs              10.04 2-(1H-indol-3-yl)acetamide  
TSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(1H-indol-3-yl)ethanamide 
# 
