data_TIH
# 
_chem_comp.id                                    TIH 
_chem_comp.name                                  "BETA(2-THIENYL)ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H9 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        171.217 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     TIH 
_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        1EOJ 
_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 
TIH N   N   N 0 1 N N N 17.001 17.300 16.943 1.408  0.924  1.154  N   TIH 1  
TIH CA  CA  C 0 1 N N S 16.297 18.194 16.022 0.047  0.410  1.357  CA  TIH 2  
TIH C   C   C 0 1 N N N 15.658 17.407 14.870 -0.138 0.038  2.805  C   TIH 3  
TIH O   O   O 0 1 N N N 15.850 16.188 14.775 0.805  -0.338 3.458  O   TIH 4  
TIH OXT OXT O 0 1 N Y N 14.879 18.083 14.027 -1.352 0.125  3.370  OXT TIH 5  
TIH CB  CB  C 0 1 N N N 17.185 19.342 15.522 -0.166 -0.825 0.481  CB  TIH 6  
TIH CG  CG  C 0 1 Y N N 18.420 18.906 14.762 0.019  -0.453 -0.967 CG  TIH 7  
TIH CD  CD  C 0 1 Y N N 18.715 19.265 13.454 1.151  -0.466 -1.713 CD  TIH 8  
TIH CE1 CE1 C 0 1 Y N N 20.742 18.130 14.019 1.084  -0.082 -3.039 CE1 TIH 9  
TIH CE2 CE2 C 0 1 Y N N 20.030 18.836 13.020 -0.109 0.305  -3.551 CE2 TIH 10 
TIH SD  SD  S 0 1 Y N N 19.711 18.074 15.380 -1.191 0.126  -2.143 SD  TIH 11 
TIH H   1HN H 0 1 N N N 17.425 17.823 17.708 1.522  1.062  0.161  H   TIH 12 
TIH H2  2HN H 0 1 N Y N 17.686 16.723 16.456 2.040  0.183  1.418  H2  TIH 13 
TIH HA  HA  H 0 1 N N N 15.471 18.676 16.596 -0.675 1.179  1.083  HA  TIH 14 
TIH HXT HXT H 0 1 N Y N 14.483 17.595 13.313 -1.472 -0.113 4.299  HXT TIH 15 
TIH HB2 1HB H 0 1 N N N 16.585 20.054 14.908 0.556  -1.594 0.754  HB2 TIH 16 
TIH HB3 2HB H 0 1 N N N 17.468 20.008 16.370 -1.176 -1.206 0.631  HB3 TIH 17 
TIH HD  HD  H 0 1 N N N 18.068 19.822 12.755 2.089  -0.779 -1.280 HD  TIH 18 
TIH HE1 HE1 H 0 1 N N N 21.569 17.574 14.491 1.969  -0.088 -3.657 HE1 TIH 19 
TIH HE2 HE2 H 0 1 N N N 19.912 19.275 12.015 -0.344 0.636  -4.552 HE2 TIH 20 
# 
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 
TIH N   CA  SING N N 1  
TIH N   H   SING N N 2  
TIH N   H2  SING N N 3  
TIH CA  C   SING N N 4  
TIH CA  CB  SING N N 5  
TIH CA  HA  SING N N 6  
TIH C   O   DOUB N N 7  
TIH C   OXT SING N N 8  
TIH OXT HXT SING N N 9  
TIH CB  CG  SING N N 10 
TIH CB  HB2 SING N N 11 
TIH CB  HB3 SING N N 12 
TIH CG  CD  DOUB Y N 13 
TIH CG  SD  SING Y N 14 
TIH CD  CE1 SING Y N 15 
TIH CD  HD  SING N N 16 
TIH CE1 CE2 DOUB Y N 17 
TIH CE1 HE1 SING N N 18 
TIH CE2 SD  SING Y N 19 
TIH CE2 HE2 SING N N 20 
# 
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 
TIH SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1sccc1"                                                                 
TIH InChI            InChI                1.02b "InChI=1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1/f/h9H" 
TIH InChIKey         InChI                1.02b WTOFYLAWDLQMBZ-YXVDDBQFDT                                                            
TIH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1sccc1)C(O)=O"                                                            
TIH SMILES           CACTVS               3.341 "N[CH](Cc1sccc1)C(O)=O"                                                              
TIH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)C[C@@H](C(=O)O)N"                                                          
TIH SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)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 
TIH "SYSTEMATIC NAME" ACDLabs              10.04 3-thiophen-2-yl-L-alanine                     
TIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-thiophen-2-yl-propanoic acid" 
# 
