data_32T
# 
_chem_comp.id                                    32T 
_chem_comp.name                                  "(S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-30 
_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                        210.253 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     32T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RMO 
_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 
32T N   N   N 0 1 N N N 23.575 36.760 28.066 6.703 3.427 0.706  N   32T 1  
32T CA  CA  C 0 1 N N S 23.719 35.399 28.617 5.741 3.583 -0.356 CA  32T 2  
32T CB  CB  C 0 1 N N N 23.948 34.391 27.489 5.615 2.270 -1.174 CB  32T 3  
32T CG  CG  C 0 1 Y N N 22.730 34.023 26.716 4.704 2.353 -2.319 CG  32T 4  
32T CD2 CD2 C 0 1 Y N N 21.687 33.101 27.105 5.102 2.740 -3.631 CD2 32T 5  
32T CE2 CE2 C 0 1 Y N N 20.776 33.032 26.048 4.003 2.705 -4.439 CE2 32T 6  
32T SUL SUL S 0 1 Y N N 21.088 32.026 28.343 6.527 3.230 -4.487 SUL 32T 7  
32T CD1 CD1 C 0 1 Y N N 22.389 34.462 25.459 3.353 2.099 -2.405 CD1 32T 8  
32T NE1 NE1 N 0 1 Y N N 21.220 33.867 25.058 2.923 2.311 -3.688 NE1 32T 9  
32T CZ2 CZ2 C 0 1 Y N N 19.667 32.226 26.123 4.266 3.073 -5.784 CZ2 32T 10 
32T CZ3 CZ3 C 0 1 Y N N 19.678 31.611 27.291 5.602 3.380 -5.931 CZ3 32T 11 
32T C   C   C 0 1 N N N 24.852 35.209 29.652 4.392 4.032 0.186  C   32T 12 
32T O   O   O 0 1 N N N 24.664 34.483 30.650 3.956 3.670 1.274  O   32T 13 
32T OXT OXT O 0 1 N Y N ?      ?      ?      3.705 4.875 -0.622 OXT 32T 14 
32T H   H   H 0 1 N N N 23.422 37.432 28.818 6.492 2.804 1.467  H   32T 15 
32T HN2 HN2 H 0 1 N N N 22.842 36.808 27.358 7.463 4.083 0.776  HN2 32T 16 
32T HA  HA  H 0 1 N N N 22.758 35.226 29.157 6.115 4.395 -0.991 HA  32T 17 
32T HB1 1HB H 0 1 N N N 24.744 34.758 26.800 6.632 1.969 -1.512 HB1 32T 18 
32T HB2 2HB H 0 1 N N N 24.442 33.474 27.886 5.327 1.453 -0.473 HB2 32T 19 
32T HD1 HD1 H 0 1 N N N 22.968 35.185 24.860 2.648 1.777 -1.651 HD1 32T 20 
32T HE1 HE1 H 0 1 N N N 20.754 34.021 24.163 1.985 2.205 -4.052 HE1 32T 21 
32T HZ2 HZ2 H 0 1 N N N 18.883 32.092 25.358 3.538 3.112 -6.584 HZ2 32T 22 
32T HZ3 HZ3 H 0 1 N N N 18.791 30.958 27.364 6.099 3.694 -6.838 HZ3 32T 23 
32T HXT HXT H 0 1 N Y N 0.696  -0.116 0.635  2.839 5.169 -0.270 HXT 32T 24 
# 
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 
32T N   CA  SING N N 1  
32T N   H   SING N N 2  
32T N   HN2 SING N N 3  
32T CA  CB  SING N N 4  
32T CA  C   SING N N 5  
32T CA  HA  SING N N 6  
32T CB  CG  SING N N 7  
32T CB  HB1 SING N N 8  
32T CB  HB2 SING N N 9  
32T CG  CD2 SING Y N 10 
32T CG  CD1 DOUB Y N 11 
32T CD2 CE2 DOUB Y N 12 
32T CD2 SUL SING Y N 13 
32T CE2 NE1 SING Y N 14 
32T CE2 CZ2 SING Y N 15 
32T SUL CZ3 SING Y N 16 
32T CD1 NE1 SING Y N 17 
32T CD1 HD1 SING N N 18 
32T NE1 HE1 SING N N 19 
32T CZ2 CZ3 DOUB Y N 20 
32T CZ2 HZ2 SING N N 21 
32T CZ3 HZ3 SING N N 22 
32T C   O   DOUB N N 23 
32T C   OXT SING N N 24 
32T OXT HXT SING N N 25 
# 
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 
32T SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1sccc1nc2"                                                                                 
32T InChI            InChI                1.02b "InChI=1/C9H10N2O2S/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1/f/h12H" 
32T InChIKey         InChI                1.02b QWBFZWQMTNSOBK-RLVKBXOXDA                                                                                 
32T SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2ccsc12)C(O)=O"                                                                         
32T SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2ccsc12)C(O)=O"                                                                           
32T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1csc2c1[nH]cc2C[C@@H](C(=O)O)N"                                                                         
32T SMILES           "OpenEye OEToolkits" 1.5.0 "c1csc2c1[nH]cc2CC(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 
32T "SYSTEMATIC NAME" ACDLabs              10.04 "3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine"                  
32T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4H-thieno[2,3-d]pyrrol-6-yl)propanoic acid" 
# 
