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 2020-06-17 _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 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" G37 InChI InChI 1.03 "InChI=1S/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" G37 InChIKey InChI 1.03 ZABIWLDXHYJWLT-QGNCIQMXSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G37 "Create component" 1999-07-08 RCSB G37 "Modify descriptor" 2011-06-04 RCSB G37 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G37 _pdbx_chem_comp_synonyms.name GR137615 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##