data_OIR
# 
_chem_comp.id                                    OIR 
_chem_comp.name                                  N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 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                     2003-11-07 
_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                        400.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OIR 
_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        1R1J 
_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 
OIR O19  O19  O 0 1 N N N 30.852 42.722 31.325 0.452  -0.700 1.504  O19  OIR 1  
OIR C18  C18  C 0 1 N N N 29.684 43.069 31.277 0.775  -0.358 0.386  C18  OIR 2  
OIR C20  C20  C 0 1 N N R 28.821 42.520 30.190 2.176  -0.619 -0.106 C20  OIR 3  
OIR C21  C21  C 0 1 N N N 27.349 42.503 30.575 3.145  -0.597 1.079  C21  OIR 4  
OIR C23  C23  C 0 1 Y N N 26.981 41.075 30.905 4.558  -0.735 0.574  C23  OIR 5  
OIR C24  C24  C 0 1 Y N N 25.765 40.780 31.507 5.290  0.392  0.252  C24  OIR 6  
OIR C25  C25  C 0 1 Y N N 25.443 39.464 31.813 6.586  0.266  -0.211 C25  OIR 7  
OIR C26  C26  C 0 1 Y N N 26.336 38.440 31.515 7.151  -0.988 -0.351 C26  OIR 8  
OIR C27  C27  C 0 1 Y N N 27.550 38.735 30.911 6.419  -2.116 -0.029 C27  OIR 9  
OIR C28  C28  C 0 1 Y N N 27.873 40.053 30.608 5.124  -1.989 0.438  C28  OIR 10 
OIR S26  S26  S 0 1 N N N 29.104 43.579 28.762 2.242  -2.243 -0.911 S26  OIR 11 
OIR N9   N9   N 0 1 N N N 29.175 43.941 32.137 -0.117 0.254  -0.416 N9   OIR 12 
OIR C2   C2   C 0 1 N N S 30.114 44.386 33.158 -1.479 0.508  0.062  C2   OIR 13 
OIR C11  C11  C 0 1 N N N 30.343 43.305 34.183 -2.328 -0.716 -0.169 C11  OIR 14 
OIR O12  O12  O 0 1 N N N 31.478 43.015 34.498 -1.844 -1.702 -0.682 O12  OIR 15 
OIR N13  N13  N 0 1 N N N 29.279 42.699 34.691 -3.626 -0.714 0.195  N13  OIR 16 
OIR C14  C14  C 0 1 N N S 29.392 41.793 35.825 -4.451 -1.903 -0.029 C14  OIR 17 
OIR C15  C15  C 0 1 N N N 28.464 40.623 35.667 -5.899 -1.497 -0.133 C15  OIR 18 
OIR O16  O16  O 0 1 N N N 27.503 40.732 34.924 -6.844 -2.428 -0.339 O16  OIR 19 
OIR O17  O17  O 0 1 N N N 28.662 39.570 36.262 -6.209 -0.334 -0.030 O17  OIR 20 
OIR C19  C19  C 0 1 N N N 29.057 42.540 37.114 -4.276 -2.873 1.141  C19  OIR 21 
OIR C1   C1   C 0 1 N N N 29.613 45.673 33.811 -2.075 1.693  -0.700 C1   OIR 22 
OIR C3   C3   C 0 1 Y N N 30.788 46.213 34.597 -1.298 2.942  -0.372 C3   OIR 23 
OIR C4   C4   C 0 1 Y N N 30.710 46.379 35.977 -0.204 3.297  -1.139 C4   OIR 24 
OIR C5   C5   C 0 1 Y N N 31.803 46.866 36.687 0.509  4.443  -0.838 C5   OIR 25 
OIR C6   C6   C 0 1 Y N N 32.982 47.177 36.020 0.126  5.234  0.229  C6   OIR 26 
OIR C7   C7   C 0 1 Y N N 33.062 47.007 34.647 -0.968 4.880  0.995  C7   OIR 27 
OIR C8   C8   C 0 1 Y N N 31.970 46.527 33.936 -1.683 3.737  0.692  C8   OIR 28 
OIR H20  H20  H 0 1 N N N 29.082 41.457 29.978 2.459  0.153  -0.821 H20  OIR 29 
OIR H211 1H21 H 0 0 N N N 26.691 42.952 29.795 3.041  0.346  1.616  H211 OIR 30 
OIR H212 2H21 H 0 0 N N N 27.107 43.215 31.398 2.916  -1.425 1.750  H212 OIR 31 
OIR H24  H24  H 0 1 N N N 25.055 41.591 31.742 4.849  1.372  0.362  H24  OIR 32 
OIR H25  H25  H 0 1 N N N 24.477 39.232 32.293 7.158  1.147  -0.463 H25  OIR 33 
OIR H1   H1   H 0 1 N N N 26.082 37.395 31.758 8.163  -1.087 -0.714 H1   OIR 34 
OIR H27  H27  H 0 1 N N N 28.257 37.923 30.672 6.860  -3.096 -0.139 H27  OIR 35 
OIR H28  H28  H 0 1 N N N 28.839 40.288 30.131 4.552  -2.870 0.690  H28  OIR 36 
OIR H26  H26  H 0 1 N N N 28.555 43.230 28.070 1.868  -3.028 0.116  H26  OIR 37 
OIR HN9  HN9  H 0 1 N N N 28.202 44.228 32.029 0.141  0.528  -1.310 HN9  OIR 38 
OIR H2   H2   H 0 1 N N N 31.094 44.601 32.672 -1.453 0.736  1.128  H2   OIR 39 
OIR H13  H13  H 0 1 N N N 28.400 42.923 34.224 -4.013 0.075  0.606  H13  OIR 40 
OIR H14  H14  H 0 1 N N N 30.439 41.413 35.871 -4.143 -2.390 -0.954 H14  OIR 41 
OIR H16  H16  H 0 1 N N N 26.916 39.992 34.824 -7.773 -2.168 -0.406 H16  OIR 42 
OIR H191 1H19 H 0 0 N N N 28.058 43.032 37.067 -4.585 -2.386 2.066  H191 OIR 43 
OIR H192 2H19 H 0 0 N N N 29.144 41.846 37.983 -4.891 -3.758 0.974  H192 OIR 44 
OIR H193 3H19 H 0 0 N N N 29.680 43.455 37.244 -3.229 -3.167 1.216  H193 OIR 45 
OIR H11  1H1  H 0 1 N N N 28.691 45.536 34.422 -2.019 1.501  -1.771 H11  OIR 46 
OIR H12  2H1  H 0 1 N N N 29.184 46.405 33.087 -3.116 1.826  -0.408 H12  OIR 47 
OIR H4   H4   H 0 1 N N N 29.779 46.124 36.510 0.095  2.679  -1.972 H4   OIR 48 
OIR H5   H5   H 0 1 N N N 31.735 47.006 37.779 1.364  4.720  -1.436 H5   OIR 49 
OIR H6   H6   H 0 1 N N N 33.853 47.558 36.579 0.683  6.129  0.464  H6   OIR 50 
OIR H7   H7   H 0 1 N N N 33.998 47.255 34.118 -1.267 5.498  1.829  H7   OIR 51 
OIR H8   H8   H 0 1 N N N 32.042 46.395 32.843 -2.539 3.460  1.290  H8   OIR 52 
# 
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 
OIR O19 C18  DOUB N N 1  
OIR C18 C20  SING N N 2  
OIR C18 N9   SING N N 3  
OIR C20 C21  SING N N 4  
OIR C20 S26  SING N N 5  
OIR C20 H20  SING N N 6  
OIR C21 C23  SING N N 7  
OIR C21 H211 SING N N 8  
OIR C21 H212 SING N N 9  
OIR C23 C24  DOUB Y N 10 
OIR C23 C28  SING Y N 11 
OIR C24 C25  SING Y N 12 
OIR C24 H24  SING N N 13 
OIR C25 C26  DOUB Y N 14 
OIR C25 H25  SING N N 15 
OIR C26 C27  SING Y N 16 
OIR C26 H1   SING N N 17 
OIR C27 C28  DOUB Y N 18 
OIR C27 H27  SING N N 19 
OIR C28 H28  SING N N 20 
OIR S26 H26  SING N N 21 
OIR N9  C2   SING N N 22 
OIR N9  HN9  SING N N 23 
OIR C2  C11  SING N N 24 
OIR C2  C1   SING N N 25 
OIR C2  H2   SING N N 26 
OIR C11 O12  DOUB N N 27 
OIR C11 N13  SING N N 28 
OIR N13 C14  SING N N 29 
OIR N13 H13  SING N N 30 
OIR C14 C15  SING N N 31 
OIR C14 C19  SING N N 32 
OIR C14 H14  SING N N 33 
OIR C15 O16  SING N N 34 
OIR C15 O17  DOUB N N 35 
OIR O16 H16  SING N N 36 
OIR C19 H191 SING N N 37 
OIR C19 H192 SING N N 38 
OIR C19 H193 SING N N 39 
OIR C1  C3   SING N N 40 
OIR C1  H11  SING N N 41 
OIR C1  H12  SING N N 42 
OIR C3  C4   DOUB Y N 43 
OIR C3  C8   SING Y N 44 
OIR C4  C5   SING Y N 45 
OIR C4  H4   SING N N 46 
OIR C5  C6   DOUB Y N 47 
OIR C5  H5   SING N N 48 
OIR C6  C7   SING Y N 49 
OIR C6  H6   SING N N 50 
OIR C7  C8   DOUB Y N 51 
OIR C7  H7   SING N N 52 
OIR C8  H8   SING N N 53 
# 
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 
OIR SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)C(S)Cc1ccccc1)Cc2ccccc2)C                                                                                                                                                  
OIR InChI            InChI                1.02b InChI=1/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1/f/h22-23,26H 
OIR InChIKey         InChI                1.02b CNILVMARPONFBX-UFGFFGLXDU                                                                                                                                                                        
OIR SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc2ccccc2)C(O)=O                                                                                                                                      
OIR SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](S)Cc2ccccc2)C(O)=O                                                                                                                                         
OIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)S                                                                                                                                    
OIR SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)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 
OIR "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-alanine                                       
OIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid" 
# 
