data_TZB
# 
_chem_comp.id                                    TZB 
_chem_comp.name                                  "(4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 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                     2000-11-02 
_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                        186.231 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     TZB 
_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        1E9W 
_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 
TZB C31   C31   C 0 1 N N N 5.190 19.455 -5.236 0.313  0.295  3.068  C31   TZB 1  
TZB C41   C41   C 0 1 N N N 5.119 17.992 -5.699 -0.244 0.398  4.464  C41   TZB 2  
TZB C21   C21   C 0 1 N N N 4.786 19.889 -4.050 -0.459 -0.139 2.072  C21   TZB 3  
TZB N     N     N 0 1 N N N 4.148 19.046 -3.025 -1.786 -0.500 2.323  N     TZB 4  
TZB C2    C2    C 0 1 N N N 4.884 21.281 -3.727 0.087  -0.240 0.702  C2    TZB 5  
TZB S6    S6    S 0 1 N N N 5.325 22.401 -4.997 1.737  0.172  0.173  S6    TZB 6  
TZB C4    C4    C 0 1 N N N 5.446 23.716 -3.764 1.578  -0.234 -1.607 C4    TZB 7  
TZB C5    C5    C 0 1 N N S 4.548 23.238 -2.615 0.105  -0.699 -1.651 C5    TZB 8  
TZB O7    O7    O 0 1 N N N 5.100 25.079 -1.296 -1.253 1.146  -2.197 O7    TZB 9  
TZB C6    C6    C 0 1 N N N 4.945 23.889 -1.309 -0.651 0.184  -2.610 C6    TZB 10 
TZB N1    N1    N 0 1 N N N 4.551 21.770 -2.577 -0.537 -0.643 -0.359 N1    TZB 11 
TZB O71   O71   O 0 1 N Y N 4.955 23.127 -0.222 -0.655 -0.097 -3.922 O71   TZB 12 
TZB HC3   HC3   H 0 1 N N N 5.579 20.299 -5.829 1.338  0.573  2.874  HC3   TZB 13 
TZB HC1   1HC   H 0 1 N N N 5.458 17.627 -6.696 0.528  0.769  5.138  HC1   TZB 14 
TZB HC2   2HC   H 0 1 N N N 5.653 17.383 -4.932 -1.090 1.085  4.468  HC2   TZB 15 
TZB HC3A  3HC   H 0 0 N N N 4.059 17.665 -5.578 -0.574 -0.585 4.798  HC3A  TZB 16 
TZB HN1   1HN   H 0 1 N N N 3.837 19.379 -2.112 -2.348 -0.816 1.598  HN1   TZB 17 
TZB HN2   2HN   H 0 1 N N N 4.776 18.260 -2.854 -2.145 -0.433 3.222  HN2   TZB 18 
TZB HC41  1HC4  H 0 0 N N N 6.489 23.960 -3.457 2.255  -1.039 -1.894 HC41  TZB 19 
TZB HC42  2HC4  H 0 0 N N N 5.192 24.730 -4.151 1.733  0.648  -2.227 HC42  TZB 20 
TZB HC5   HC5   H 0 1 N N N 3.494 23.557 -2.789 0.070  -1.725 -2.018 HC5   TZB 21 
TZB "HO'" "HO'" H 0 1 N N N 5.204 23.535 0.598  -1.141 0.468  -4.537 "HO'" TZB 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 
TZB C31 C41   SING N N 1  
TZB C31 C21   DOUB N Z 2  
TZB C31 HC3   SING N N 3  
TZB C41 HC1   SING N N 4  
TZB C41 HC2   SING N N 5  
TZB C41 HC3A  SING N N 6  
TZB C21 N     SING N N 7  
TZB C21 C2    SING N N 8  
TZB N   HN1   SING N N 9  
TZB N   HN2   SING N N 10 
TZB C2  S6    SING N N 11 
TZB C2  N1    DOUB N N 12 
TZB S6  C4    SING N N 13 
TZB C4  C5    SING N N 14 
TZB C4  HC41  SING N N 15 
TZB C4  HC42  SING N N 16 
TZB C5  C6    SING N N 17 
TZB C5  N1    SING N N 18 
TZB C5  HC5   SING N N 19 
TZB O7  C6    DOUB N N 20 
TZB C6  O71   SING N N 21 
TZB O71 "HO'" SING N N 22 
# 
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 
TZB SMILES           ACDLabs              10.04 "O=C(O)C1N=C(SC1)C(\N)=C\C"                                                                         
TZB InChI            InChI                1.02b "InChI=1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1/f/h10H" 
TZB InChIKey         InChI                1.02b FDEYZMSECWCRCN-JOUXGFBKDH                                                                           
TZB SMILES_CANONICAL CACTVS               3.341 "C\C=C(/N)C1=N[C@H](CS1)C(O)=O"                                                                     
TZB SMILES           CACTVS               3.341 "CC=C(N)C1=N[CH](CS1)C(O)=O"                                                                        
TZB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C(\C1=N[C@H](CS1)C(=O)O)/N"                                                                    
TZB SMILES           "OpenEye OEToolkits" 1.5.0 "CC=C(C1=NC(CS1)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 
TZB "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid" 
TZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-2-[(Z)-1-aminoprop-1-enyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid"     
# 
