data_TI2
# 
_chem_comp.id                                    TI2 
_chem_comp.name                                  (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 N2 O5 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                        492.587 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TI2 
_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        1QF0 
_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 
TI2 SG   SG   S 0 1 N N N 34.226 43.172 -6.987  1.055  -0.722 4.067  SG   TI2 1  
TI2 CA1  CA1  C 0 1 N N S 34.603 41.542 -6.228  -0.395 -0.509 2.999  CA1  TI2 2  
TI2 CB1  CB1  C 0 1 N N N 35.056 40.503 -7.240  -1.410 0.401  3.692  CB1  TI2 3  
TI2 CG1  CG1  C 0 1 Y N N 33.931 39.773 -7.861  -1.835 -0.221 4.997  CG1  TI2 4  
TI2 CD1  CD1  C 0 1 Y N N 33.491 40.105 -9.127  -1.137 0.060  6.156  CD1  TI2 5  
TI2 CD2  CD2  C 0 1 Y N N 33.262 38.782 -7.142  -2.925 -1.069 5.035  CD2  TI2 6  
TI2 CE1  CE1  C 0 1 Y N N 32.390 39.467 -9.677  -1.527 -0.510 7.353  CE1  TI2 7  
TI2 CE2  CE2  C 0 1 Y N N 32.168 38.139 -7.677  -3.312 -1.644 6.231  CE2  TI2 8  
TI2 CZ1  CZ1  C 0 1 Y N N 31.723 38.481 -8.951  -2.614 -1.362 7.391  CZ1  TI2 9  
TI2 C1   C1   C 0 1 N N N 35.758 41.918 -5.322  0.029  0.112  1.694  C1   TI2 10 
TI2 O1   O1   O 0 1 N N N 36.801 42.379 -5.799  0.042  1.319  1.573  O1   TI2 11 
TI2 N2   N2   N 0 1 N N N 35.542 41.802 -4.022  0.395  -0.671 0.660  N2   TI2 12 
TI2 CA2  CA2  C 0 1 N N S 36.557 42.175 -3.060  0.808  -0.066 -0.607 CA2  TI2 13 
TI2 CB2  CB2  C 0 1 N N N 35.936 42.275 -1.671  2.319  0.175  -0.589 CB2  TI2 14 
TI2 CG2  CG2  C 0 1 Y N N 36.808 42.963 -0.682  2.665  1.103  0.545  CG2  TI2 15 
TI2 CD3  CD3  C 0 1 Y N N 37.148 44.304 -0.862  2.966  0.588  1.792  CD3  TI2 16 
TI2 CD4  CD4  C 0 1 Y N N 37.317 42.277 0.414   2.687  2.470  0.339  CD4  TI2 17 
TI2 CE3  CE3  C 0 1 Y N N 37.991 44.959 0.044   3.284  1.439  2.834  CE3  TI2 18 
TI2 CE4  CE4  C 0 1 Y N N 38.161 42.922 1.326   3.001  3.321  1.381  CE4  TI2 19 
TI2 CZ2  CZ2  C 0 1 Y N N 38.498 44.265 1.140   3.301  2.806  2.628  CZ2  TI2 20 
TI2 C2   C2   C 0 1 N N N 37.724 41.205 -3.012  0.462  -0.995 -1.743 C2   TI2 21 
TI2 O2   O2   O 0 1 N N N 38.888 41.610 -2.904  -0.076 -2.057 -1.515 O2   TI2 22 
TI2 N3   N3   N 0 1 N N N 37.386 39.928 -3.111  0.751  -0.644 -3.012 N3   TI2 23 
TI2 CA3  CA3  C 0 1 N N S 38.319 38.821 -3.036  0.414  -1.547 -4.116 CA3  TI2 24 
TI2 CB3  CB3  C 0 1 N N N 37.699 37.818 -2.069  0.126  -0.727 -5.375 CB3  TI2 25 
TI2 CG3  CG3  C 0 1 Y N N 38.566 36.706 -1.508  -1.031 0.202  -5.115 CG3  TI2 26 
TI2 CD5  CD5  C 0 1 Y N N 39.919 36.914 -1.232  -0.798 1.472  -4.621 CD5  TI2 27 
TI2 CE5  CE5  C 0 1 Y N N 40.678 35.870 -0.683  -1.858 2.326  -4.381 CE5  TI2 28 
TI2 CD6  CD6  C 0 1 Y N N 37.962 35.471 -1.249  -2.323 -0.214 -5.377 CD6  TI2 29 
TI2 CE6  CE6  C 0 1 Y N N 38.718 34.431 -0.698  -3.386 0.633  -5.134 CE6  TI2 30 
TI2 CZ3  CZ3  C 0 1 Y N N 40.075 34.630 -0.414  -3.156 1.908  -4.638 CZ3  TI2 31 
TI2 OH   OH   O 0 1 N N N 40.806 33.619 0.127   -4.199 2.746  -4.403 OH   TI2 32 
TI2 C3   C3   C 0 1 N N N 38.474 38.218 -4.436  1.571  -2.476 -4.376 C3   TI2 33 
TI2 O3   O3   O 0 1 N N N 37.458 38.060 -5.147  1.369  -3.586 -4.808 O3   TI2 34 
TI2 OXT  OXT  O 0 1 N N N 39.615 37.943 -4.837  2.827  -2.071 -4.127 OXT  TI2 35 
TI2 HS   HS   H 0 1 N N N 33.942 43.821 -6.354  1.454  0.557  4.177  HS   TI2 36 
TI2 HA1  HA1  H 0 1 N N N 33.720 41.075 -5.731  -0.850 -1.481 2.807  HA1  TI2 37 
TI2 HB11 1HB1 H 0 0 N N N 35.709 40.963 -8.017  -0.954 1.372  3.884  HB11 TI2 38 
TI2 HB12 2HB1 H 0 0 N N N 35.786 39.794 -6.783  -2.281 0.529  3.049  HB12 TI2 39 
TI2 HD1  HD1  H 0 1 N N N 34.021 40.883 -9.701  -0.287 0.727  6.127  HD1  TI2 40 
TI2 HD2  HD2  H 0 1 N N N 33.604 38.501 -6.131  -3.470 -1.289 4.129  HD2  TI2 41 
TI2 HE1  HE1  H 0 1 N N N 32.046 39.742 -10.688 -0.981 -0.290 8.259  HE1  TI2 42 
TI2 HE2  HE2  H 0 1 N N N 31.653 37.358 -7.091  -4.162 -2.310 6.261  HE2  TI2 43 
TI2 HZ1  HZ1  H 0 1 N N N 30.845 37.972 -9.383  -2.918 -1.809 8.326  HZ1  TI2 44 
TI2 HN2  HN2  H 0 1 N N N 34.623 41.437 -3.769  0.385  -1.637 0.757  HN2  TI2 45 
TI2 HA2  HA2  H 0 1 N N N 36.960 43.160 -3.389  0.290  0.882  -0.743 HA2  TI2 46 
TI2 HB21 1HB2 H 0 0 N N N 34.933 42.761 -1.720  2.837  -0.774 -0.454 HB21 TI2 47 
TI2 HB22 2HB2 H 0 0 N N N 35.634 41.267 -1.299  2.626  0.625  -1.533 HB22 TI2 48 
TI2 HD3  HD3  H 0 1 N N N 36.745 44.852 -1.730  2.952  -0.479 1.953  HD3  TI2 49 
TI2 HD4  HD4  H 0 1 N N N 37.050 41.216 0.560   2.453  2.872  -0.635 HD4  TI2 50 
TI2 HE3  HE3  H 0 1 N N N 38.255 46.019 -0.105  3.518  1.036  3.808  HE3  TI2 51 
TI2 HE4  HE4  H 0 1 N N N 38.561 42.370 2.193   3.014  4.389  1.221  HE4  TI2 52 
TI2 HZ2  HZ2  H 0 1 N N N 39.162 44.776 1.856   3.548  3.471  3.442  HZ2  TI2 53 
TI2 HN3  HN3  H 0 1 N N N 36.384 39.794 -3.248  1.182  0.205  -3.194 HN3  TI2 54 
TI2 HA3  HA3  H 0 1 N N N 39.331 39.127 -2.682  -0.467 -2.130 -3.852 HA3  TI2 55 
TI2 HB31 1HB3 H 0 0 N N N 37.236 38.375 -1.221  1.008  -0.143 -5.639 HB31 TI2 56 
TI2 HB32 2HB3 H 0 0 N N N 36.799 37.365 -2.548  -0.124 -1.398 -6.196 HB32 TI2 57 
TI2 HD5  HD5  H 0 1 N N N 40.382 37.891 -1.445  0.211  1.797  -4.421 HD5  TI2 58 
TI2 HE5  HE5  H 0 1 N N N 41.747 36.023 -0.463  -1.676 3.318  -3.994 HE5  TI2 59 
TI2 HD6  HD6  H 0 1 N N N 36.894 35.317 -1.478  -2.502 -1.206 -5.764 HD6  TI2 60 
TI2 HE6  HE6  H 0 1 N N N 38.245 33.456 -0.488  -4.396 0.306  -5.334 HE6  TI2 61 
TI2 HO   HO   H 0 1 N N N 40.398 32.780 0.308   -4.348 3.243  -5.220 HO   TI2 62 
TI2 HXT  HXT  H 0 1 N N N 39.711 37.569 -5.705  3.569  -2.667 -4.294 HXT  TI2 63 
# 
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 
TI2 SG  CA1  SING N N 1  
TI2 SG  HS   SING N N 2  
TI2 CA1 CB1  SING N N 3  
TI2 CA1 C1   SING N N 4  
TI2 CA1 HA1  SING N N 5  
TI2 CB1 CG1  SING N N 6  
TI2 CB1 HB11 SING N N 7  
TI2 CB1 HB12 SING N N 8  
TI2 CG1 CD1  DOUB Y N 9  
TI2 CG1 CD2  SING Y N 10 
TI2 CD1 CE1  SING Y N 11 
TI2 CD1 HD1  SING N N 12 
TI2 CD2 CE2  DOUB Y N 13 
TI2 CD2 HD2  SING N N 14 
TI2 CE1 CZ1  DOUB Y N 15 
TI2 CE1 HE1  SING N N 16 
TI2 CE2 CZ1  SING Y N 17 
TI2 CE2 HE2  SING N N 18 
TI2 CZ1 HZ1  SING N N 19 
TI2 C1  O1   DOUB N N 20 
TI2 C1  N2   SING N N 21 
TI2 N2  CA2  SING N N 22 
TI2 N2  HN2  SING N N 23 
TI2 CA2 CB2  SING N N 24 
TI2 CA2 C2   SING N N 25 
TI2 CA2 HA2  SING N N 26 
TI2 CB2 CG2  SING N N 27 
TI2 CB2 HB21 SING N N 28 
TI2 CB2 HB22 SING N N 29 
TI2 CG2 CD3  DOUB Y N 30 
TI2 CG2 CD4  SING Y N 31 
TI2 CD3 CE3  SING Y N 32 
TI2 CD3 HD3  SING N N 33 
TI2 CD4 CE4  DOUB Y N 34 
TI2 CD4 HD4  SING N N 35 
TI2 CE3 CZ2  DOUB Y N 36 
TI2 CE3 HE3  SING N N 37 
TI2 CE4 CZ2  SING Y N 38 
TI2 CE4 HE4  SING N N 39 
TI2 CZ2 HZ2  SING N N 40 
TI2 C2  O2   DOUB N N 41 
TI2 C2  N3   SING N N 42 
TI2 N3  CA3  SING N N 43 
TI2 N3  HN3  SING N N 44 
TI2 CA3 CB3  SING N N 45 
TI2 CA3 C3   SING N N 46 
TI2 CA3 HA3  SING N N 47 
TI2 CB3 CG3  SING N N 48 
TI2 CB3 HB31 SING N N 49 
TI2 CB3 HB32 SING N N 50 
TI2 CG3 CD5  DOUB Y N 51 
TI2 CG3 CD6  SING Y N 52 
TI2 CD5 CE5  SING Y N 53 
TI2 CD5 HD5  SING N N 54 
TI2 CE5 CZ3  DOUB Y N 55 
TI2 CE5 HE5  SING N N 56 
TI2 CD6 CE6  DOUB Y N 57 
TI2 CD6 HD6  SING N N 58 
TI2 CE6 CZ3  SING Y N 59 
TI2 CE6 HE6  SING N N 60 
TI2 CZ3 OH   SING N N 61 
TI2 OH  HO   SING N N 62 
TI2 C3  O3   DOUB N N 63 
TI2 C3  OXT  SING N N 64 
TI2 OXT HXT  SING N N 65 
# 
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 
TI2 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccccc2)C(S)Cc3ccccc3 
TI2 InChI            InChI                1.02b 
InChI=1/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1/f/h28-29,33H 
TI2 InChIKey         InChI                1.02b GIVBBFGMRNXKPE-RSHLGUOBDC 
TI2 SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc3ccccc3 
TI2 SMILES           CACTVS               3.341 OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](S)Cc3ccccc3 
TI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O)[C@H](Cc3ccccc3)S 
TI2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccccc3)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 
TI2 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine                                                          
TI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid" 
# 
