data_TI1
# 
_chem_comp.id                                    TI1 
_chem_comp.name                                  [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        380.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TI1 
_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        1QF1 
_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 
TI1 SG   SG   S 0 1 N N N 34.131 43.301 -7.063 -2.725 0.440  1.667  SG   TI1 1  
TI1 CA1  CA1  C 0 1 N N S 34.469 41.549 -6.538 -0.924 0.237  1.610  CA1  TI1 2  
TI1 CB1  CB1  C 0 1 N N N 35.101 40.696 -7.644 -0.454 -0.505 2.862  CB1  TI1 3  
TI1 CG1  CG1  C 0 1 N N N 34.190 39.696 -8.271 -0.837 0.299  4.106  CG1  TI1 4  
TI1 CD1  CD1  C 0 1 N N N 33.801 38.640 -7.263 -0.368 -0.443 5.358  CD1  TI1 5  
TI1 CE1  CE1  C 0 1 N N N 32.783 37.699 -7.871 -0.751 0.361  6.602  CE1  TI1 6  
TI1 CF1  CF1  C 0 1 N N N 32.412 36.623 -6.903 -0.281 -0.381 7.855  CF1  TI1 7  
TI1 C1   C1   C 0 1 N N N 35.561 41.869 -5.523 -0.546 -0.554 0.385  C1   TI1 8  
TI1 O1   O1   O 0 1 N N N 36.645 42.319 -5.916 -0.477 -1.764 0.442  O1   TI1 9  
TI1 N2   N2   N 0 1 N N N 35.297 41.676 -4.237 -0.285 0.080  -0.774 N2   TI1 10 
TI1 CA2  CA2  C 0 1 N N S 36.313 42.020 -3.248 0.081  -0.689 -1.965 CA2  TI1 11 
TI1 CB2  CB2  C 0 1 N N N 35.738 42.052 -1.830 -0.388 0.053  -3.217 CB2  TI1 12 
TI1 CG2  CG2  C 0 1 Y N N 36.605 42.796 -0.859 -1.884 0.221  -3.170 CG2  TI1 13 
TI1 CD3  CD3  C 0 1 Y N N 36.910 44.143 -1.076 -2.435 1.343  -2.579 CD3  TI1 14 
TI1 CD4  CD4  C 0 1 Y N N 37.172 42.147 0.234  -2.706 -0.743 -3.722 CD4  TI1 15 
TI1 CE3  CE3  C 0 1 Y N N 37.774 44.830 -0.219 -3.808 1.498  -2.536 CE3  TI1 16 
TI1 CE4  CE4  C 0 1 Y N N 38.040 42.828 1.098  -4.079 -0.590 -3.674 CE4  TI1 17 
TI1 CZ2  CZ2  C 0 1 Y N N 38.340 44.169 0.866  -4.630 0.530  -3.083 CZ2  TI1 18 
TI1 C2   C2   C 0 1 N N N 37.557 41.131 -3.289 1.578  -0.857 -2.012 C2   TI1 19 
TI1 O2   O2   O 0 1 N N N 38.688 41.634 -3.290 2.061  -1.842 -2.530 O2   TI1 20 
TI1 N3   N3   N 0 1 N N N 37.347 39.820 -3.324 2.380  0.085  -1.479 N3   TI1 21 
TI1 CA3  CA3  C 0 1 N N S 38.445 38.860 -3.356 3.835  -0.078 -1.526 CA3  TI1 22 
TI1 CB3  CB3  C 0 1 N N N 38.358 37.935 -2.149 4.378  0.550  -2.810 CB3  TI1 23 
TI1 C3   C3   C 0 1 N N N 38.434 38.057 -4.656 4.455  0.602  -0.332 C3   TI1 24 
TI1 O3   O3   O 0 1 N N N 37.387 38.018 -5.334 3.753  1.165  0.473  O3   TI1 25 
TI1 OXT  OXT  O 0 1 N N N 39.486 37.504 -5.018 5.786  0.581  -0.165 OXT  TI1 26 
TI1 HS   HS   H 0 1 N N N 33.739 43.829 -6.377 -3.104 -0.849 1.712  HS   TI1 27 
TI1 HA1  HA1  H 0 1 N N N 33.565 40.980 -6.215 -0.449 1.217  1.569  HA1  TI1 28 
TI1 HB11 1HB1 H 0 0 N N N 35.548 41.352 -8.426 0.628  -0.626 2.828  HB11 TI1 29 
TI1 HB12 2HB1 H 0 0 N N N 36.020 40.192 -7.262 -0.929 -1.485 2.903  HB12 TI1 30 
TI1 HG11 1HG1 H 0 0 N N N 33.297 40.178 -8.734 -1.920 0.421  4.140  HG11 TI1 31 
TI1 HG12 2HG1 H 0 0 N N N 34.632 39.249 -9.192 -0.363 1.279  4.065  HG12 TI1 32 
TI1 HD11 1HD1 H 0 0 N N N 34.688 38.095 -6.863 0.714  -0.565 5.324  HD11 TI1 33 
TI1 HD12 2HD1 H 0 0 N N N 33.440 39.086 -6.306 -0.842 -1.423 5.399  HD12 TI1 34 
TI1 HE11 1HE1 H 0 0 N N N 31.885 38.246 -8.243 -1.834 0.482  6.637  HE11 TI1 35 
TI1 HE12 2HE1 H 0 0 N N N 33.137 37.277 -8.840 -0.276 1.341  6.562  HE12 TI1 36 
TI1 HF11 1HF1 H 0 0 N N N 31.662 35.929 -7.350 -0.554 0.191  8.741  HF11 TI1 37 
TI1 HF12 2HF1 H 0 0 N N N 33.309 36.075 -6.530 -0.756 -1.362 7.895  HF12 TI1 38 
TI1 HF13 3HF1 H 0 0 N N N 32.057 37.044 -5.933 0.800  -0.503 7.820  HF13 TI1 39 
TI1 HN2  HN2  H 0 1 N N N 34.377 41.290 -4.023 -0.341 1.048  -0.820 HN2  TI1 40 
TI1 HA2  HA2  H 0 1 N N N 36.646 43.045 -3.533 -0.393 -1.669 -1.924 HA2  TI1 41 
TI1 HB21 1HB2 H 0 0 N N N 34.701 42.461 -1.831 0.086  1.033  -3.258 HB21 TI1 42 
TI1 HB22 2HB2 H 0 0 N N N 35.526 41.020 -1.463 -0.114 -0.519 -4.103 HB22 TI1 43 
TI1 HD3  HD3  H 0 1 N N N 36.462 44.670 -1.935 -1.793 2.099  -2.152 HD3  TI1 44 
TI1 HD4  HD4  H 0 1 N N N 36.931 41.086 0.416  -2.276 -1.619 -4.184 HD4  TI1 45 
TI1 HE3  HE3  H 0 1 N N N 38.008 45.892 -0.398 -4.239 2.374  -2.074 HE3  TI1 46 
TI1 HE4  HE4  H 0 1 N N N 38.487 42.307 1.961  -4.722 -1.346 -4.101 HE4  TI1 47 
TI1 HZ2  HZ2  H 0 1 N N N 39.025 44.707 1.541  -5.703 0.650  -3.048 HZ2  TI1 48 
TI1 HN3  HN3  H 0 1 N N N 36.361 39.555 -3.326 1.993  0.872  -1.065 HN3  TI1 49 
TI1 HA3  HA3  H 0 1 N N N 39.408 39.419 -3.313 4.082  -1.139 -1.508 HA3  TI1 50 
TI1 HB31 1HB3 H 0 0 N N N 39.197 37.201 -2.173 4.131  1.612  -2.828 HB31 TI1 51 
TI1 HB32 2HB3 H 0 0 N N N 38.324 38.501 -1.188 5.461  0.428  -2.845 HB32 TI1 52 
TI1 HB33 3HB3 H 0 0 N N N 37.364 37.433 -2.076 3.929  0.058  -3.673 HB33 TI1 53 
TI1 HXT  HXT  H 0 1 N N N 39.479 37.004 -5.826 6.184  1.018  0.600  HXT  TI1 54 
# 
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 
TI1 SG  CA1  SING N N 1  
TI1 SG  HS   SING N N 2  
TI1 CA1 CB1  SING N N 3  
TI1 CA1 C1   SING N N 4  
TI1 CA1 HA1  SING N N 5  
TI1 CB1 CG1  SING N N 6  
TI1 CB1 HB11 SING N N 7  
TI1 CB1 HB12 SING N N 8  
TI1 CG1 CD1  SING N N 9  
TI1 CG1 HG11 SING N N 10 
TI1 CG1 HG12 SING N N 11 
TI1 CD1 CE1  SING N N 12 
TI1 CD1 HD11 SING N N 13 
TI1 CD1 HD12 SING N N 14 
TI1 CE1 CF1  SING N N 15 
TI1 CE1 HE11 SING N N 16 
TI1 CE1 HE12 SING N N 17 
TI1 CF1 HF11 SING N N 18 
TI1 CF1 HF12 SING N N 19 
TI1 CF1 HF13 SING N N 20 
TI1 C1  O1   DOUB N N 21 
TI1 C1  N2   SING N N 22 
TI1 N2  CA2  SING N N 23 
TI1 N2  HN2  SING N N 24 
TI1 CA2 CB2  SING N N 25 
TI1 CA2 C2   SING N N 26 
TI1 CA2 HA2  SING N N 27 
TI1 CB2 CG2  SING N N 28 
TI1 CB2 HB21 SING N N 29 
TI1 CB2 HB22 SING N N 30 
TI1 CG2 CD3  DOUB Y N 31 
TI1 CG2 CD4  SING Y N 32 
TI1 CD3 CE3  SING Y N 33 
TI1 CD3 HD3  SING N N 34 
TI1 CD4 CE4  DOUB Y N 35 
TI1 CD4 HD4  SING N N 36 
TI1 CE3 CZ2  DOUB Y N 37 
TI1 CE3 HE3  SING N N 38 
TI1 CE4 CZ2  SING Y N 39 
TI1 CE4 HE4  SING N N 40 
TI1 CZ2 HZ2  SING N N 41 
TI1 C2  O2   DOUB N N 42 
TI1 C2  N3   SING N N 43 
TI1 N3  CA3  SING N N 44 
TI1 N3  HN3  SING N N 45 
TI1 CA3 CB3  SING N N 46 
TI1 CA3 C3   SING N N 47 
TI1 CA3 HA3  SING N N 48 
TI1 CB3 HB31 SING N N 49 
TI1 CB3 HB32 SING N N 50 
TI1 CB3 HB33 SING N N 51 
TI1 C3  O3   DOUB N N 52 
TI1 C3  OXT  SING N N 53 
TI1 OXT HXT  SING N N 54 
# 
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 
TI1 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C                                                                                                                                                       
TI1 InChI            InChI                1.02b InChI=1/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1/f/h20-21,24H 
TI1 InChIKey         InChI                1.02b GOIYKVXXGCPHQU-OQWRSRJUDQ                                                                                                                                                                         
TI1 SMILES_CANONICAL CACTVS               3.341 CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O                                                                                                                                         
TI1 SMILES           CACTVS               3.341 CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O                                                                                                                                              
TI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S                                                                                                                                        
TI1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S                                                                                                                                                       
# 
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 
TI1 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine                                      
TI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid" 
# 
