data_G37
# 
_chem_comp.id                                    G37 
_chem_comp.name                                  "2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H47 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GR137615 
_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                        761.931 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G37 
_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        1HTG 
_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 
G37 C1   C1   C 0 1 N N N 13.270 25.112 6.179  -1.861 0.019  4.347  C1   G37 1   
G37 C2   C2   C 0 1 N N R 13.881 22.964 4.943  -3.196 -0.149 2.242  C2   G37 2   
G37 C3   C3   C 0 1 N N N 14.977 21.241 6.271  -1.452 -0.121 0.540  C3   G37 3   
G37 C4   C4   C 0 1 N N S 16.174 20.950 7.146  -0.324 0.565  -0.186 C4   G37 4   
G37 C5   C5   C 0 1 N N R 17.351 19.267 8.396  0.563  -1.151 -1.705 C5   G37 5   
G37 C6   C6   C 0 1 N N N 16.197 21.652 8.522  0.982  0.324  0.600  C6   G37 6   
G37 C7   C7   C 0 1 N N N 14.904 21.585 9.314  0.712  -0.464 1.883  C7   G37 7   
G37 C8   C8   C 0 1 N N N 16.790 23.055 8.434  1.685  1.647  0.912  C8   G37 8   
G37 C9   C9   C 0 1 N N R 18.777 19.067 7.895  1.035  -1.340 -3.149 C9   G37 9   
G37 C10  C10  C 0 1 N N N 18.837 18.437 5.503  2.680  -0.189 -4.528 C10  G37 10  
G37 C11  C11  C 0 1 N N N 18.298 17.311 4.599  3.360  1.068  -5.004 C11  G37 11  
G37 C12  C12  C 0 1 Y N N 17.141 17.807 3.755  4.415  0.716  -6.020 C12  G37 12  
G37 C13  C13  C 0 1 Y N N 17.288 18.087 2.399  4.090  0.660  -7.363 C13  G37 13  
G37 C14  C14  C 0 1 Y N N 16.238 18.655 1.710  5.058  0.336  -8.295 C14  G37 14  
G37 C15  C15  C 0 1 Y N N 15.052 18.932 2.346  6.351  0.069  -7.885 C15  G37 15  
G37 C16  C16  C 0 1 Y N N 14.896 18.636 3.675  6.676  0.126  -6.543 C16  G37 16  
G37 C17  C17  C 0 1 Y N N 15.928 18.070 4.373  5.709  0.453  -5.611 C17  G37 17  
G37 C18  C18  C 0 1 N N N 19.735 18.749 9.088  -0.151 -1.634 -4.030 C18  G37 18  
G37 C19  C19  C 0 1 N N N 18.400 16.771 10.162 -1.852 -0.935 -5.629 C19  G37 19  
G37 C20  C20  C 0 1 N N R 13.901 24.500 4.939  -3.207 0.335  3.693  C20  G37 20  
G37 C21  C21  C 0 1 Y N N 19.329 13.227 9.253  -1.988 1.485  -8.522 C21  G37 21  
G37 C22  C22  C 0 1 Y N N 19.172 14.412 9.950  -1.693 0.373  -7.756 C22  G37 22  
G37 C23  C23  C 0 1 Y N N 18.550 15.500 9.363  -2.174 0.277  -6.464 C23  G37 23  
G37 C24  C24  C 0 1 Y N N 18.106 15.417 8.059  -2.954 1.290  -5.939 C24  G37 24  
G37 C25  C25  C 0 1 Y N N 18.303 14.259 7.337  -3.246 2.404  -6.704 C25  G37 25  
G37 C26  C26  C 0 1 Y N N 18.888 13.153 7.948  -2.764 2.501  -7.996 C26  G37 26  
G37 C27  C27  C 0 1 Y N N 7.692  28.714 9.171  4.280  -0.196 11.035 C27  G37 27  
G37 C28  C28  C 0 1 Y N N 8.672  27.770 8.970  3.018  0.344  11.162 C28  G37 28  
G37 C29  C29  C 0 1 Y N N 8.652  27.090 7.776  2.151  0.328  10.078 C29  G37 29  
G37 C30  C30  C 0 1 Y N N 7.633  27.398 6.754  2.565  -0.237 8.860  C30  G37 30  
G37 C31  C31  C 0 1 Y N N 6.667  28.342 7.000  3.848  -0.778 8.754  C31  G37 31  
G37 C32  C32  C 0 1 Y N N 6.711  28.980 8.218  4.688  -0.754 9.832  C32  G37 32  
G37 C33  C33  C 0 1 Y N N 8.968  25.880 6.020  0.530  0.476  8.587  C33  G37 33  
G37 C34  C34  C 0 1 N N N 9.668  24.954 5.074  -0.796 0.787  7.943  C34  G37 34  
G37 C35  C35  C 0 1 Y N N 11.832 23.783 2.348  -4.992 -1.755 0.049  C35  G37 35  
G37 C36  C36  C 0 1 Y N N 12.205 22.654 3.058  -4.587 -0.443 0.211  C36  G37 36  
G37 C37  C37  C 0 1 Y N N 11.243 21.693 3.301  -4.229 0.310  -0.890 C37  G37 37  
G37 C38  C38  C 0 1 Y N N 9.963  21.832 2.824  -4.267 -0.251 -2.153 C38  G37 38  
G37 C39  C39  C 0 1 Y N N 9.621  22.942 2.109  -4.670 -1.563 -2.315 C39  G37 39  
G37 C40  C40  C 0 1 Y N N 10.546 23.922 1.878  -5.033 -2.315 -1.213 C40  G37 40  
G37 C41  C41  C 0 1 N N N 13.631 22.412 3.538  -4.542 0.166  1.588  C41  G37 41  
G37 C42  C42  C 0 1 N N N 11.821 24.688 6.190  -1.872 0.496  5.777  C42  G37 42  
G37 N1   N1   N 0 1 N N N 15.070 22.379 5.595  -2.125 0.530  1.509  N1   G37 43  
G37 N2   N2   N 0 1 N N N 16.402 19.544 7.354  -0.285 0.068  -1.564 N2   G37 44  
G37 N3   N3   N 0 1 N N N 18.807 18.088 6.776  1.696  -0.117 -3.611 N3   G37 45  
G37 N4   N4   N 0 1 N N N 19.482 17.765 9.934  -0.668 -0.664 -4.810 N4   G37 46  
G37 N5   N5   N 0 1 Y N N 9.441  26.110 7.249  0.860  0.771  9.874  N5   G37 47  
G37 N6   N6   N 0 1 Y N N 7.894  26.605 5.671  1.524  -0.118 7.996  N6   G37 48  
G37 N7   N7   N 0 1 N N N 11.102 25.187 5.198  -0.784 0.323  6.554  N7   G37 49  
G37 O1   O1   O 0 1 N N N 14.002 20.525 6.200  -1.755 -1.260 0.253  O1   G37 50  
G37 O2   O2   O 0 1 N N N 19.216 19.533 5.103  3.019  -1.266 -4.971 O2   G37 51  
G37 O3   O3   O 0 1 N N N 20.775 19.358 9.282  -0.641 -2.743 -4.038 O3   G37 52  
G37 O4   O4   O 0 1 N N N 15.225 24.891 4.741  -3.432 1.746  3.723  O4   G37 53  
G37 O5   O5   O 0 1 N N N 11.402 23.888 7.011  -2.860 1.036  6.228  O5   G37 54  
G37 S1   S1   S 0 1 N N N 17.364 20.686 9.521  1.963  -0.678 -0.596 S1   G37 55  
G37 H11  1H1  H 0 1 N N N 13.810 24.852 7.119  -1.689 -1.056 4.325  H11  G37 56  
G37 H12  2H1  H 0 1 N N N 13.403 26.217 6.239  -1.064 0.525  3.802  H12  G37 57  
G37 H2   H2   H 0 1 N N N 13.019 22.644 5.574  -3.024 -1.225 2.220  H2   G37 58  
G37 H4   H4   H 0 1 N N N 16.998 21.389 6.538  -0.527 1.635  -0.208 H4   G37 59  
G37 H5   H5   H 0 1 N N N 17.033 18.315 8.883  0.048  -2.039 -1.339 H5   G37 60  
G37 H71  1H7  H 0 1 N N N 14.920 22.091 10.307 1.655  -0.667 2.391  H71  G37 61  
G37 H72  2H7  H 0 1 N N N 14.060 21.977 8.699  0.065  0.119  2.539  H72  G37 62  
G37 H73  3H7  H 0 1 N N N 14.584 20.523 9.433  0.223  -1.406 1.634  H73  G37 63  
G37 H81  1H8  H 0 1 N N N 16.806 23.561 9.427  2.629  1.446  1.418  H81  G37 64  
G37 H82  2H8  H 0 1 N N N 17.803 23.038 7.970  1.877  2.184  -0.016 H82  G37 65  
G37 H83  3H8  H 0 1 N N N 16.259 23.672 7.672  1.049  2.253  1.557  H83  G37 66  
G37 H9   H9   H 0 1 N N N 19.168 20.013 7.455  1.737  -2.173 -3.195 H9   G37 67  
G37 H111 1H11 H 0 0 N N N 19.104 16.863 3.972  2.623  1.729  -5.460 H111 G37 68  
G37 H112 2H11 H 0 0 N N N 18.021 16.405 5.188  3.826  1.572  -4.157 H112 G37 69  
G37 H13  H13  H 0 1 N N N 18.230 17.860 1.873  3.080  0.868  -7.683 H13  G37 70  
G37 H14  H14  H 0 1 N N N 16.348 18.890 0.638  4.804  0.292  -9.344 H14  G37 71  
G37 H15  H15  H 0 1 N N N 14.221 19.394 1.787  7.107  -0.184 -8.614 H15  G37 72  
G37 H16  H16  H 0 1 N N N 13.940 18.853 4.182  7.686  -0.083 -6.222 H16  G37 73  
G37 H17  H17  H 0 1 N N N 15.781 17.824 5.438  5.963  0.498  -4.562 H17  G37 74  
G37 H191 1H19 H 0 0 N N N 17.401 17.232 9.978  -1.655 -1.784 -6.282 H191 G37 75  
G37 H192 2H19 H 0 0 N N N 18.305 16.539 11.248 -2.698 -1.164 -4.980 H192 G37 76  
G37 H20  H20  H 0 1 N N N 13.263 24.887 4.110  -4.004 -0.170 4.239  H20  G37 77  
G37 H21  H21  H 0 1 N N N 19.799 12.352 9.731  -1.612 1.561  -9.532 H21  G37 78  
G37 H22  H22  H 0 1 N N N 19.546 14.490 10.984 -1.087 -0.420 -8.167 H22  G37 79  
G37 H24  H24  H 0 1 N N N 17.593 16.276 7.593  -3.330 1.214  -4.930 H24  G37 80  
G37 H25  H25  H 0 1 N N N 17.995 14.217 6.278  -3.852 3.198  -6.292 H25  G37 81  
G37 H26  H26  H 0 1 N N N 19.003 12.207 7.391  -2.994 3.370  -8.594 H26  G37 82  
G37 H27  H27  H 0 1 N N N 7.692  29.272 10.122 4.956  -0.184 11.877 H27  G37 83  
G37 H28  H28  H 0 1 N N N 9.441  27.566 9.733  2.706  0.778  12.100 H28  G37 84  
G37 H31  H31  H 0 1 N N N 5.890  28.577 6.252  4.176  -1.214 7.823  H31  G37 85  
G37 H32  H32  H 0 1 N N N 5.933  29.730 8.438  5.680  -1.174 9.746  H32  G37 86  
G37 H341 1H34 H 0 0 N N N 9.388  23.885 5.229  -0.967 1.863  7.965  H341 G37 87  
G37 H342 2H34 H 0 0 N N N 9.303  25.051 4.024  -1.592 0.281  8.489  H342 G37 88  
G37 H35  H35  H 0 1 N N N 12.568 24.581 2.154  -5.276 -2.343 0.910  H35  G37 89  
G37 H37  H37  H 0 1 N N N 11.502 20.796 3.888  -3.914 1.335  -0.764 H37  G37 90  
G37 H38  H38  H 0 1 N N N 9.208  21.050 3.015  -3.983 0.336  -3.014 H38  G37 91  
G37 H39  H39  H 0 1 N N N 8.595  23.047 1.717  -4.702 -2.001 -3.302 H39  G37 92  
G37 H40  H40  H 0 1 N N N 10.255 24.823 1.313  -5.349 -3.340 -1.339 H40  G37 93  
G37 H411 1H41 H 0 0 N N N 14.372 22.817 2.810  -5.347 -0.247 2.195  H411 G37 94  
G37 H412 2H41 H 0 0 N N N 13.894 21.330 3.480  -4.664 1.247  1.511  H412 G37 95  
G37 HN1  HN1  H 0 1 N N N 16.006 22.782 5.577  -1.900 1.450  1.721  HN1  G37 96  
G37 HN2  HN2  H 0 1 N N N 16.678 19.090 6.483  -1.227 -0.205 -1.801 HN2  G37 97  
G37 HN3  HN3  H 0 1 N N N 18.807 17.074 6.893  1.424  0.743  -3.257 HN3  G37 98  
G37 HN4  HN4  H 0 1 N N N 20.299 17.774 10.543 -0.256 0.214  -4.828 HN4  G37 99  
G37 HN5  HN5  H 0 1 N N N 10.232 25.639 7.689  0.292  1.211  10.526 HN5  G37 100 
G37 HN7  HN7  H 0 1 N N N 11.645 25.743 4.538  0.005  -0.107 6.193  HN7  G37 101 
G37 HO4  HO4  H 0 1 N N N 15.619 24.508 3.966  -2.707 2.154  3.230  HO4  G37 102 
# 
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 
G37 C1  C20  SING N N 1   
G37 C1  C42  SING N N 2   
G37 C1  H11  SING N N 3   
G37 C1  H12  SING N N 4   
G37 C2  C20  SING N N 5   
G37 C2  C41  SING N N 6   
G37 C2  N1   SING N N 7   
G37 C2  H2   SING N N 8   
G37 C3  C4   SING N N 9   
G37 C3  N1   SING N N 10  
G37 C3  O1   DOUB N N 11  
G37 C4  C6   SING N N 12  
G37 C4  N2   SING N N 13  
G37 C4  H4   SING N N 14  
G37 C5  C9   SING N N 15  
G37 C5  N2   SING N N 16  
G37 C5  S1   SING N N 17  
G37 C5  H5   SING N N 18  
G37 C6  C7   SING N N 19  
G37 C6  C8   SING N N 20  
G37 C6  S1   SING N N 21  
G37 C7  H71  SING N N 22  
G37 C7  H72  SING N N 23  
G37 C7  H73  SING N N 24  
G37 C8  H81  SING N N 25  
G37 C8  H82  SING N N 26  
G37 C8  H83  SING N N 27  
G37 C9  C18  SING N N 28  
G37 C9  N3   SING N N 29  
G37 C9  H9   SING N N 30  
G37 C10 C11  SING N N 31  
G37 C10 N3   SING N N 32  
G37 C10 O2   DOUB N N 33  
G37 C11 C12  SING N N 34  
G37 C11 H111 SING N N 35  
G37 C11 H112 SING N N 36  
G37 C12 C13  DOUB Y N 37  
G37 C12 C17  SING Y N 38  
G37 C13 C14  SING Y N 39  
G37 C13 H13  SING N N 40  
G37 C14 C15  DOUB Y N 41  
G37 C14 H14  SING N N 42  
G37 C15 C16  SING Y N 43  
G37 C15 H15  SING N N 44  
G37 C16 C17  DOUB Y N 45  
G37 C16 H16  SING N N 46  
G37 C17 H17  SING N N 47  
G37 C18 N4   SING N N 48  
G37 C18 O3   DOUB N N 49  
G37 C19 C23  SING N N 50  
G37 C19 N4   SING N N 51  
G37 C19 H191 SING N N 52  
G37 C19 H192 SING N N 53  
G37 C20 O4   SING N N 54  
G37 C20 H20  SING N N 55  
G37 C21 C22  DOUB Y N 56  
G37 C21 C26  SING Y N 57  
G37 C21 H21  SING N N 58  
G37 C22 C23  SING Y N 59  
G37 C22 H22  SING N N 60  
G37 C23 C24  DOUB Y N 61  
G37 C24 C25  SING Y N 62  
G37 C24 H24  SING N N 63  
G37 C25 C26  DOUB Y N 64  
G37 C25 H25  SING N N 65  
G37 C26 H26  SING N N 66  
G37 C27 C28  DOUB Y N 67  
G37 C27 C32  SING Y N 68  
G37 C27 H27  SING N N 69  
G37 C28 C29  SING Y N 70  
G37 C28 H28  SING N N 71  
G37 C29 C30  DOUB Y N 72  
G37 C29 N5   SING Y N 73  
G37 C30 C31  SING Y N 74  
G37 C30 N6   SING Y N 75  
G37 C31 C32  DOUB Y N 76  
G37 C31 H31  SING N N 77  
G37 C32 H32  SING N N 78  
G37 C33 C34  SING N N 79  
G37 C33 N5   SING Y N 80  
G37 C33 N6   DOUB Y N 81  
G37 C34 N7   SING N N 82  
G37 C34 H341 SING N N 83  
G37 C34 H342 SING N N 84  
G37 C35 C36  DOUB Y N 85  
G37 C35 C40  SING Y N 86  
G37 C35 H35  SING N N 87  
G37 C36 C37  SING Y N 88  
G37 C36 C41  SING N N 89  
G37 C37 C38  DOUB Y N 90  
G37 C37 H37  SING N N 91  
G37 C38 C39  SING Y N 92  
G37 C38 H38  SING N N 93  
G37 C39 C40  DOUB Y N 94  
G37 C39 H39  SING N N 95  
G37 C40 H40  SING N N 96  
G37 C41 H411 SING N N 97  
G37 C41 H412 SING N N 98  
G37 C42 N7   SING N N 99  
G37 C42 O5   DOUB N N 100 
G37 N1  HN1  SING N N 101 
G37 N2  HN2  SING N N 102 
G37 N3  HN3  SING N N 103 
G37 N4  HN4  SING N N 104 
G37 N5  HN5  SING N N 105 
G37 N7  HN7  SING N N 106 
G37 O4  HO4  SING N N 107 
# 
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 
G37 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(Cc3ccccc3)C(O)CC(=O)NCc4nc5ccccc5n4)(C)C)Cc6ccccc6 
G37 InChI            InChI                1.02b 
;InChI=1/C42H47N7O5S/c1-42(2)38(49-41(55-42)37(39(53)44-25-29-18-10-5-11-19-29)48-36(52)23-28-16-8-4-9-17-28)40(54)47-32(22-27-14-6-3-7-15-27)33(50)24-35(51)43-26-34-45-30-20-12-13-21-31(30)46-34/h3-21,32-33,37-38,41,49-50H,22-26H2,1-2H3,(H,43,51)(H,44,53)(H,45,46)(H,47,54)(H,48,52)/t32-,33-,37-,38+,41-/m1/s1/f/h43-45,47-48H
;
G37 InChIKey         InChI                1.02b ZABIWLDXHYJWLT-DEKNUROGDC 
G37 SMILES_CANONICAL CACTVS               3.341 CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc3[nH]c4ccccc4n3)[C@H](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6 
G37 SMILES           CACTVS               3.341 CC1(C)S[CH](N[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)NCc3[nH]c4ccccc4n3)[CH](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6 
G37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)[C@@H](CC(=O)NCc5[nH]c6ccccc6n5)O)C 
G37 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)NC(Cc4ccccc4)C(CC(=O)NCc5[nH]c6ccccc6n5)O)C 
# 
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 
G37 "SYSTEMATIC NAME" ACDLabs              10.04 
"(2R,4S)-N-{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (non-preferred name)" 
G37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S)-N-[(2R,3R)-5-(1H-benzimidazol-2-ylmethylamino)-3-hydroxy-5-oxo-1-phenyl-pentan-2-yl]-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxamide 
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