data_TR1
# 
_chem_comp.id                                    TR1 
_chem_comp.name                                  "2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-03 
_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                        457.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TR1 
_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        1C3I 
_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 
TR1 N    N    N 0 1 N N N 39.776 -48.528 -1.622  -1.206 -0.128 -1.767  N    TR1 1  
TR1 CA   CA   C 0 1 N N R 39.870 -48.237 -0.140  -1.614 0.252  -0.408  CA   TR1 2  
TR1 C    C    C 0 1 N N N 41.305 -48.447 0.344   -0.550 -0.168 0.572   C    TR1 3  
TR1 O    O    O 0 1 N N N 41.744 -47.803 1.283   0.449  -0.730 0.177   O    TR1 4  
TR1 C41  C41  C 0 1 Y N N 40.966 -47.721 -7.997  1.010  -0.069 -7.771  C41  TR1 5  
TR1 C42  C42  C 0 1 Y N N 41.531 -46.657 -8.714  2.339  -0.010 -8.186  C42  TR1 6  
TR1 C43  C43  C 0 1 Y N N 40.706 -48.918 -8.673  0.012  -0.382 -8.692  C43  TR1 7  
TR1 C44  C44  C 0 1 Y N N 41.779 -46.777 -10.081 2.659  -0.256 -9.506  C44  TR1 8  
TR1 C45  C45  C 0 1 Y N N 40.986 -49.049 -10.038 0.342  -0.620 -10.010 C45  TR1 9  
TR1 C46  C46  C 0 1 Y N N 41.506 -47.976 -10.753 1.663  -0.561 -10.416 C46  TR1 10 
TR1 C47  C47  C 0 1 Y N N 40.171 -47.384 -3.846  0.005  0.686  -3.709  C47  TR1 11 
TR1 C48  C48  C 0 1 Y N N 39.924 -46.309 -4.717  -0.804 1.169  -4.721  C48  TR1 12 
TR1 C49  C49  C 0 1 Y N N 40.674 -48.566 -4.386  1.144  -0.036 -4.014  C49  TR1 13 
TR1 C50  C50  C 0 1 Y N N 40.189 -46.432 -6.073  -0.483 0.927  -6.041  C50  TR1 14 
TR1 C51  C51  C 0 1 Y N N 40.943 -48.697 -5.758  1.472  -0.289 -5.331  C51  TR1 15 
TR1 C52  C52  C 0 1 Y N N 40.701 -47.619 -6.622  0.659  0.194  -6.354  C52  TR1 16 
TR1 CM2  CM2  C 0 1 N N N 39.895 -47.231 -2.347  -0.350 0.954  -2.269  CM2  TR1 17 
TR1 CB   CB   C 0 1 N N N 38.925 -49.208 0.627   -2.932 -0.440 -0.059  CB   TR1 18 
TR1 SG   SG   S 0 1 N N N 37.192 -48.867 0.101   -4.248 0.181  -1.141  SG   TR1 19 
TR1 N2   N2   N 0 1 N N N 42.051 -49.385 -0.266  -0.709 0.079  1.887   N2   TR1 20 
TR1 CA2  CA2  C 0 1 N N N 43.421 -49.668 0.184   0.324  -0.329 2.840   CA2  TR1 21 
TR1 C2   C2   C 0 1 N N N 44.398 -49.146 -0.840  -0.094 0.060  4.234   C2   TR1 22 
TR1 O2   O2   O 0 1 N N N 44.133 -49.251 -2.023  -1.152 0.625  4.414   O2   TR1 23 
TR1 N3   N3   N 0 1 N N N 45.547 -48.584 -0.418  0.707  -0.217 5.281   N3   TR1 24 
TR1 CA3  CA3  C 0 1 N N S 46.511 -48.038 -1.365  0.300  0.162  6.636   CA3  TR1 25 
TR1 CB3  CB3  C 0 1 N N N 47.526 -47.135 -0.585  -0.494 -0.981 7.269   CB3  TR1 26 
TR1 CG1  CG1  C 0 1 N N N 48.588 -47.998 0.160   0.378  -2.235 7.332   CG1  TR1 27 
TR1 CG2  CG2  C 0 1 N N N 48.186 -46.135 -1.581  -0.919 -0.584 8.685   CG2  TR1 28 
TR1 C3   C3   C 0 1 N N N 47.145 -49.132 -2.189  1.524  0.443  7.468   C3   TR1 29 
TR1 O3   O3   O 0 1 N N N 47.200 -50.252 -1.720  2.624  0.337  6.980   O3   TR1 30 
TR1 OE   OE   O 0 1 N N N 47.646 -48.880 -3.413  1.393  0.811  8.753   OE   TR1 31 
TR1 CM3  CM3  C 0 1 N N N 48.731 -49.691 -3.905  2.573  1.082  9.554   CM3  TR1 32 
TR1 HN   HN   H 0 1 N N N 38.933 -49.045 -1.871  -0.619 -0.943 -1.675  HN   TR1 33 
TR1 HA   HA   H 0 1 N N N 39.571 -47.179 0.048   -1.747 1.333  -0.358  HA   TR1 34 
TR1 H42  H42  H 0 1 N N N 41.783 -45.715 -8.197  3.117  0.227  -7.476  H42  TR1 35 
TR1 H43  H43  H 0 1 N N N 40.274 -49.770 -8.122  -1.019 -0.429 -8.376  H43  TR1 36 
TR1 H44  H44  H 0 1 N N N 42.193 -45.917 -10.634 3.689  -0.211 -9.828  H44  TR1 37 
TR1 H45  H45  H 0 1 N N N 40.795 -50.005 -10.554 -0.430 -0.857 -10.726 H45  TR1 38 
TR1 H46  H46  H 0 1 N N N 41.698 -48.074 -11.834 1.918  -0.752 -11.448 H46  TR1 39 
TR1 H48  H48  H 0 1 N N N 39.517 -45.358 -4.332  -1.690 1.736  -4.477  H48  TR1 40 
TR1 H49  H49  H 0 1 N N N 40.863 -49.417 -3.711  1.773  -0.411 -3.221  H49  TR1 41 
TR1 H50  H50  H 0 1 N N N 39.988 -45.567 -6.728  -1.117 1.304  -6.830  H50  TR1 42 
TR1 H51  H51  H 0 1 N N N 41.343 -49.644 -6.156  2.359  -0.858 -5.568  H51  TR1 43 
TR1 HM21 HM21 H 0 0 N N N 38.990 -46.601 -2.176  -0.883 1.902  -2.197  HM21 TR1 44 
TR1 HM22 HM22 H 0 0 N N N 40.667 -46.583 -1.869  0.561  1.003  -1.673  HM22 TR1 45 
TR1 HB1  HB1  H 0 1 N N N 39.210 -50.277 0.495   -2.826 -1.516 -0.198  HB1  TR1 46 
TR1 HB2  HB2  H 0 1 N N N 39.056 -49.150 1.732   -3.188 -0.232 0.979   HB2  TR1 47 
TR1 HSG  HSG  H 0 1 N N N 36.615 -49.459 0.569   -5.289 -0.535 -0.680  HSG  TR1 48 
TR1 HN2  HN2  H 0 1 N N N 41.594 -49.864 -1.041  -1.509 0.528  2.202   HN2  TR1 49 
TR1 HA21 HA21 H 0 0 N N N 43.622 -49.266 1.204   1.263  0.163  2.591   HA21 TR1 50 
TR1 HA22 HA22 H 0 0 N N N 43.578 -50.749 0.406   0.457  -1.410 2.790   HA22 TR1 51 
TR1 HN3  HN3  H 0 1 N N N 45.683 -48.572 0.592   1.553  -0.668 5.138   HN3  TR1 52 
TR1 HA3  HA3  H 0 1 N N N 46.004 -47.386 -2.114  -0.321 1.056  6.592   HA3  TR1 53 
TR1 HB3  HB3  H 0 1 N N N 46.983 -46.555 0.197   -1.380 -1.184 6.668   HB3  TR1 54 
TR1 HG11 HG11 H 0 0 N N N 49.310 -47.355 0.715   -0.188 -3.050 7.783   HG11 TR1 55 
TR1 HG12 HG12 H 0 0 N N N 48.109 -48.750 0.829   0.681  -2.518 6.324   HG12 TR1 56 
TR1 HG13 HG13 H 0 0 N N N 49.110 -48.696 -0.534  1.264  -2.032 7.934   HG13 TR1 57 
TR1 HG21 HG21 H 0 0 N N N 48.908 -45.492 -1.025  -0.034 -0.381 9.287   HG21 TR1 58 
TR1 HG22 HG22 H 0 0 N N N 48.657 -46.650 -2.450  -1.542 0.309  8.640   HG22 TR1 59 
TR1 HG23 HG23 H 0 0 N N N 47.432 -45.537 -2.144  -1.486 -1.399 9.136   HG23 TR1 60 
TR1 HM31 HM31 H 0 0 N N N 49.145 -49.482 -4.918  2.270  1.365  10.563  HM31 TR1 61 
TR1 HM32 HM32 H 0 0 N N N 49.563 -49.664 -3.163  3.195  0.188  9.599   HM32 TR1 62 
TR1 HM33 HM33 H 0 0 N N N 48.429 -50.763 -3.854  3.140  1.897  9.103   HM33 TR1 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 
TR1 N   CA   SING N N 1  
TR1 N   CM2  SING N N 2  
TR1 N   HN   SING N N 3  
TR1 CA  C    SING N N 4  
TR1 CA  CB   SING N N 5  
TR1 CA  HA   SING N N 6  
TR1 C   O    DOUB N N 7  
TR1 C   N2   SING N N 8  
TR1 C41 C42  DOUB Y N 9  
TR1 C41 C43  SING Y N 10 
TR1 C41 C52  SING N N 11 
TR1 C42 C44  SING Y N 12 
TR1 C42 H42  SING N N 13 
TR1 C43 C45  DOUB Y N 14 
TR1 C43 H43  SING N N 15 
TR1 C44 C46  DOUB Y N 16 
TR1 C44 H44  SING N N 17 
TR1 C45 C46  SING Y N 18 
TR1 C45 H45  SING N N 19 
TR1 C46 H46  SING N N 20 
TR1 C47 C48  DOUB Y N 21 
TR1 C47 C49  SING Y N 22 
TR1 C47 CM2  SING N N 23 
TR1 C48 C50  SING Y N 24 
TR1 C48 H48  SING N N 25 
TR1 C49 C51  DOUB Y N 26 
TR1 C49 H49  SING N N 27 
TR1 C50 C52  DOUB Y N 28 
TR1 C50 H50  SING N N 29 
TR1 C51 C52  SING Y N 30 
TR1 C51 H51  SING N N 31 
TR1 CM2 HM21 SING N N 32 
TR1 CM2 HM22 SING N N 33 
TR1 CB  SG   SING N N 34 
TR1 CB  HB1  SING N N 35 
TR1 CB  HB2  SING N N 36 
TR1 SG  HSG  SING N N 37 
TR1 N2  CA2  SING N N 38 
TR1 N2  HN2  SING N N 39 
TR1 CA2 C2   SING N N 40 
TR1 CA2 HA21 SING N N 41 
TR1 CA2 HA22 SING N N 42 
TR1 C2  O2   DOUB N N 43 
TR1 C2  N3   SING N N 44 
TR1 N3  CA3  SING N N 45 
TR1 N3  HN3  SING N N 46 
TR1 CA3 CB3  SING N N 47 
TR1 CA3 C3   SING N N 48 
TR1 CA3 HA3  SING N N 49 
TR1 CB3 CG1  SING N N 50 
TR1 CB3 CG2  SING N N 51 
TR1 CB3 HB3  SING N N 52 
TR1 CG1 HG11 SING N N 53 
TR1 CG1 HG12 SING N N 54 
TR1 CG1 HG13 SING N N 55 
TR1 CG2 HG21 SING N N 56 
TR1 CG2 HG22 SING N N 57 
TR1 CG2 HG23 SING N N 58 
TR1 C3  O3   DOUB N N 59 
TR1 C3  OE   SING N N 60 
TR1 OE  CM3  SING N N 61 
TR1 CM3 HM31 SING N N 62 
TR1 CM3 HM32 SING N N 63 
TR1 CM3 HM33 SING N N 64 
# 
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 
TR1 SMILES           ACDLabs              10.04 O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2ccccc2)CS)C(C)C                                                                                                                                             
TR1 InChI            InChI                1.02b InChI=1/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1/f/h26-27H 
TR1 InChIKey         InChI                1.02b QFAWBPLETHINFK-GOVOWHTLDO                                                                                                                                                                         
TR1 SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2)C(C)C                                                                                                                                    
TR1 SMILES           CACTVS               3.341 COC(=O)[CH](NC(=O)CNC(=O)[CH](CS)NCc1ccc(cc1)c2ccccc2)C(C)C                                                                                                                                       
TR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2                                                                                                                                    
TR1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)OC)NC(=O)CNC(=O)C(CS)NCc1ccc(cc1)c2ccccc2                                                                                                                                             
# 
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 
TR1 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl N-(biphenyl-4-ylmethyl)-L-cysteinylglycyl-L-valinate"                                                         
TR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-3-methyl-2-[2-[[(2R)-2-[(4-phenylphenyl)methylamino]-3-sulfanyl-propanoyl]amino]ethanoylamino]butanoate" 
# 
